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

using model chemistry: B97D3/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/6-31G
 hartrees
Energy at 0K-115.614457
Energy at 298.15K 
HF Energy-115.614457
Nuclear repulsion energy39.445078
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 B97D3/6-31G
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' 3541 3541 3.99 94.97 0.30 0.46
2 A' 3109 3109 34.28 77.11 0.53 0.69
3 A' 2942 2942 66.60 139.66 0.06 0.12
4 A' 1521 1521 4.92 24.30 0.73 0.85
5 A' 1483 1483 4.58 10.77 0.61 0.76
6 A' 1356 1356 16.04 6.96 0.73 0.85
7 A' 1061 1061 20.64 6.31 0.53 0.69
8 A' 951 951 89.86 3.59 0.38 0.55
9 A" 3000 3000 100.47 77.18 0.75 0.86
10 A" 1509 1509 3.44 25.68 0.75 0.86
11 A" 1135 1135 0.02 13.33 0.75 0.86
12 A" 346 346 160.95 7.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10976.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10976.7 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 B97D3/6-31G
ABC
4.19346 0.78566 0.75849

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability