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

using model chemistry: B2PLYP/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 B2PLYP/Def2TZVPP
 hartrees
Energy at 0K-115.682746
Energy at 298.15K 
HF Energy-115.544866
Nuclear repulsion energy40.336326
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 B2PLYP/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' 3866 3866 30.19 70.69 0.23 0.38
2 A' 3148 3148 26.36 66.25 0.52 0.69
3 A' 3026 3026 58.08 155.61 0.04 0.07
4 A' 1526 1526 3.98 9.85 0.73 0.85
5 A' 1494 1494 4.35 2.43 0.46 0.63
6 A' 1382 1382 24.03 2.03 0.75 0.86
7 A' 1090 1090 0.80 5.76 0.37 0.54
8 A' 1054 1054 118.89 2.39 0.36 0.53
9 A" 3079 3079 57.77 64.75 0.75 0.86
10 A" 1512 1512 2.10 11.10 0.75 0.86
11 A" 1182 1182 0.56 4.07 0.75 0.86
12 A" 297 297 113.14 1.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11328.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11328.0 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 B2PLYP/Def2TZVPP
ABC
4.30337 0.82710 0.79839

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability