Thermochemistry: HF/6-31G(d,p) Gaussian 98

H2

Harmonic frequencies (cm**-1), IR intensities (KM/Mole),

 Raman scattering activities (A**4/AMU), Raman depolarization ratios,

 reduced masses (AMU), force constants (mDyne/A) and normal coordinates:

                     1

                    SGG

 Frequencies --  4635.0001

 Red. masses --     1.0078

 Frc consts  --    12.7566

 IR Inten    --     0.0000

 Raman Activ --    84.3235

 Depolar     --     0.3240

 Atom AN      X      Y      Z

   1   1     0.00   0.00   0.71

   2   1     0.00   0.00  -0.71

 

 -------------------

 - Thermochemistry -

 -------------------

 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.

 Atom  1 has atomic number  1 and mass   1.00783

 Atom  2 has atomic number  1 and mass   1.00783

 Molecular mass:     2.01565 amu.

 Principal axes and moments of inertia in atomic units:

                           1         2         3

     EIGENVALUES --     0.00000   0.96574   0.96574

           X            0.00000   0.71721   0.69685

           Y            0.00000  -0.69685   0.71721

           Z            1.00000   0.00000   0.00000

 THIS MOLECULE IS A PROLATE SYMMETRIC TOP.

 ROTATIONAL SYMMETRY NUMBER  2.

 ROTATIONAL TEMPERATURE (KELVIN)     89.68579

 ROTATIONAL CONSTANT (GHZ)         1868.759235

 Zero-point vibrational energy      27723.5 (Joules/Mol)

                                    6.62607 (Kcal/Mol)

 VIBRATIONAL TEMPERATURES:   6668.69

          (KELVIN)

 

 Zero-point correction=                           0.010559 (Hartree/Particle)

 Thermal correction to Energy=                    0.012920

 Thermal correction to Enthalpy=                  0.013864

 Thermal correction to Gibbs Free Energy=        -0.000902

 Sum of electronic and zero-point Energies=             -1.120774

 Sum of electronic and thermal Energies=                -1.118414

 Sum of electronic and thermal Enthalpies=              -1.117470

 Sum of electronic and thermal Free Energies=           -1.132236

 

                     E (Thermal)             CV                S

                      KCAL/MOL        CAL/MOL-KELVIN    CAL/MOL-KELVIN

 TOTAL                    8.107              4.968             31.077

 ELECTRONIC               0.000              0.000              0.000

 TRANSLATIONAL            0.889              2.981             28.080

 ROTATIONAL               0.592              1.987              2.997

 VIBRATIONAL              6.626              0.000              0.000

                       Q            LOG10(Q)             LN(Q)

 TOTAL BOT       0.259928D+01          0.414852          0.955233

 TOTAL V=0       0.186967D+06          5.271764         12.138686

 VIB (BOT)       0.139023D-04         -4.856912        -11.183453

 VIB (V=0)       0.100000D+01          0.000000          0.000000

 ELECTRONIC      0.100000D+01          0.000000          0.000000

 TRANSLATIONAL   0.112482D+06          5.051083         11.630549

 ROTATIONAL      0.166219D+01          0.220681          0.508137


N2

Harmonic frequencies (cm**-1), IR intensities (KM/Mole),

 Raman scattering activities (A**4/AMU), Raman depolarization ratios,

 reduced masses (AMU), force constants (mDyne/A) and normal coordinates:

                     1

                    SGG

 Frequencies --  2757.9797

 Red. masses --    14.0031

 Frc consts  --    62.7561

 IR Inten    --     0.0000

 Raman Activ --    18.3061

 Depolar     --     0.2665

 Atom AN      X      Y      Z

   1   7     0.00   0.00   0.71

   2   7     0.00   0.00  -0.71

 

 -------------------

 - Thermochemistry -

 -------------------

 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.

 Atom  1 has atomic number  7 and mass  14.00307

 Atom  2 has atomic number  7 and mass  14.00307

 Molecular mass:    28.00615 amu.

 Principal axes and moments of inertia in atomic units:

                           1         2         3

     EIGENVALUES --     0.00000  29.07580  29.07580

           X            0.00000   0.00000   1.00000

           Y            0.00000   1.00000   0.00000

           Z            1.00000   0.00000   0.00000

 THIS MOLECULE IS A PROLATE SYMMETRIC TOP.

 ROTATIONAL SYMMETRY NUMBER  2.

 ROTATIONAL TEMPERATURE (KELVIN)      2.97888

 ROTATIONAL CONSTANT (GHZ)           62.070225

 Zero-point vibrational energy      16496.4 (Joules/Mol)

                                    3.94273 (Kcal/Mol)

 VIBRATIONAL TEMPERATURES:   3968.09

          (KELVIN)

 

 Zero-point correction=                           0.006283 (Hartree/Particle)

 Thermal correction to Energy=                    0.008644

 Thermal correction to Enthalpy=                  0.009588

 Thermal correction to Gibbs Free Energy=        -0.012120

 Sum of electronic and zero-point Energies=           -108.937666

 Sum of electronic and thermal Energies=              -108.935306

 Sum of electronic and thermal Enthalpies=            -108.934362

 Sum of electronic and thermal Free Energies=         -108.956069

 

                     E (Thermal)             CV                S

                      KCAL/MOL        CAL/MOL-KELVIN    CAL/MOL-KELVIN

 TOTAL                    5.424              4.969             45.687

 ELECTRONIC               0.000              0.000              0.000

 TRANSLATIONAL            0.889              2.981             35.924

 ROTATIONAL               0.592              1.987              9.763

 VIBRATIONAL              3.943              0.001              0.000

                       Q            LOG10(Q)             LN(Q)

 TOTAL BOT       0.375550D+06          5.574668         12.836147

 TOTAL V=0       0.291536D+09          8.464692         19.490675

 VIB (BOT)       0.128818D-02         -2.890024         -6.654526

 VIB (V=0)       0.100000D+01          0.000001          0.000002

 ELECTRONIC      0.100000D+01          0.000000          0.000000

 TRANSLATIONAL   0.582560D+07          6.765341         15.577772

 ROTATIONAL      0.500439D+02          1.699351          3.912901


Methyl Iodide

-------------------

 - Thermochemistry -

 -------------------

 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.

 Atom  1 has atomic number  6 and mass  12.00000

 Atom  2 has atomic number  1 and mass   1.00783

 Atom  3 has atomic number  1 and mass   1.00783

 Atom  4 has atomic number  1 and mass   1.00783

 Atom  5 has atomic number 53 and mass 126.90040

 Molecular mass:   141.92388 amu.

 Principal axes and moments of inertia in atomic units:

                           1         2         3

     EIGENVALUES --    11.84151 223.34442 223.34442

           X            0.00000   0.69099   0.72286

           Y            0.00000   0.72286  -0.69099

           Z            1.00000   0.00000   0.00000

 THIS MOLECULE IS A PROLATE SYMMETRIC TOP.

 ROTATIONAL SYMMETRY NUMBER  3.

 ROTATIONAL TEMPERATURES (KELVIN)      7.31439     0.38780     0.38780

 ROTATIONAL CONSTANTS (GHZ)          152.40808     8.08053     8.08053

 Zero-point vibrational energy      94312.7 (Joules/Mol)

                                   22.54128 (Kcal/Mol)

 VIBRATIONAL TEMPERATURES:    950.36  1199.33  1199.33  1897.30  1983.14

          (KELVIN)           1983.14  4451.24  4451.24  4571.22

 

 Zero-point correction=                           0.035922 (Hartree/Particle)

 Thermal correction to Energy=                    0.039049

 Thermal correction to Enthalpy=                  0.039993

 Thermal correction to Gibbs Free Energy=         0.011309

 Sum of electronic and zero-point Energies=              0.044922

 Sum of electronic and thermal Energies=                 0.048049

 Sum of electronic and thermal Enthalpies=               0.048993

 Sum of electronic and thermal Free Energies=            0.020310

 

                     E (Thermal)             CV                S

                      KCAL/MOL        CAL/MOL-KELVIN    CAL/MOL-KELVIN

 TOTAL                   24.504              8.430             60.370

 ELECTRONIC               0.000              0.000              0.000

 TRANSLATIONAL            0.889              2.981             40.762

 ROTATIONAL               0.889              2.981             18.824

 VIBRATIONAL             22.726              2.468              0.784

                       Q            LOG10(Q)             LN(Q)

 TOTAL BOT       0.628124D-05         -5.201955        -11.977943

 TOTAL V=0       0.209326D+12         11.320823         26.067159

 VIB (BOT)       0.325908D-16        -16.486905        -37.962502

 VIB (V=0)       0.108611D+01          0.035873          0.082600

 ELECTRONIC      0.100000D+01          0.000000          0.000000

 TRANSLATIONAL   0.664574D+08          7.822544         18.012072

 ROTATIONAL      0.290006D+04          3.462407          7.972486