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All results from a given calculation for CH3OH (Methyl alcohol)

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-115.095883
Energy at 298.15K 
HF Energy-115.095883
Nuclear repulsion energy40.858279
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 4183 3791 53.78 61.41 0.24 0.39
2 A' 3250 2945 43.55 70.07 0.51 0.67
3 A' 3143 2849 67.22 154.58 0.04 0.08
4 A' 1630 1478 4.02 8.21 0.74 0.85
5 A' 1609 1459 6.83 1.67 0.54 0.70
6 A' 1481 1343 37.94 1.68 0.74 0.85
7 A' 1172 1062 69.63 8.67 0.39 0.56
8 A' 1155 1047 76.54 0.38 0.73 0.84
9 A" 3186 2888 80.98 63.11 0.75 0.86
10 A" 1620 1469 2.21 9.39 0.75 0.86
11 A" 1280 1160 2.49 3.01 0.75 0.86
12 A" 312 283 126.74 1.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12010.6 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 10886.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/Def2TZVPP
ABC
4.40138 0.84893 0.82050

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability