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

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- Thermochemistry -

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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

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- Thermochemistry -

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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

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- 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