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

using model chemistry: wB97X-D/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-115.730283
Energy at 298.15K 
HF Energy-115.730283
Nuclear repulsion energy40.424702
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 wB97X-D/TZVP
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' 3916 3740 27.77 70.10 0.27 0.42
2 A' 3144 3002 28.67 71.43 0.53 0.69
3 A' 3010 2874 60.60 152.15 0.05 0.09
4 A' 1515 1446 4.85 14.49 0.72 0.83
5 A' 1498 1431 5.90 7.03 0.69 0.82
6 A' 1375 1313 23.14 2.93 0.74 0.85
7 A' 1104 1054 11.86 8.08 0.45 0.62
8 A' 1072 1024 116.85 0.51 0.59 0.74
9 A" 3064 2926 66.62 71.46 0.75 0.86
10 A" 1501 1433 2.60 17.00 0.75 0.86
11 A" 1186 1132 0.28 6.05 0.75 0.86
12 A" 322 308 138.62 2.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11352.9 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 10842.1 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 wB97X-D/TZVP
ABC
4.29563 0.83315 0.80430

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability