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

using model chemistry: M06-2X/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at M06-2X/daug-cc-pVDZ
 hartrees
Energy at 0K-115.684634
Energy at 298.15K 
HF Energy-115.684634
Nuclear repulsion energy40.287013
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 M06-2X/daug-cc-pVDZ
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' 3900 3900 43.83 69.41 0.18 0.30
2 A' 3156 3156 23.46 65.81 0.52 0.68
3 A' 3036 3036 56.85 184.14 0.02 0.04
4 A' 1487 1487 6.10 5.11 0.74 0.85
5 A' 1451 1451 3.23 1.21 0.24 0.39
6 A' 1365 1365 28.35 0.94 0.39 0.56
7 A' 1112 1112 54.75 7.21 0.26 0.42
8 A' 1062 1062 64.24 0.21 0.24 0.39
9 A" 3096 3096 49.78 64.53 0.75 0.86
10 A" 1475 1475 3.60 5.00 0.75 0.86
11 A" 1164 1164 0.48 0.95 0.75 0.86
12 A" 277 277 107.06 0.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11289.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11289.9 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 M06-2X/daug-cc-pVDZ
ABC
4.24923 0.82840 0.79972

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/daug-cc-pVDZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability