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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-115.089735
Energy at 298.15K 
HF Energy-115.089735
Nuclear repulsion energy40.872889
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/6-311+G(3df,2p)
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' 4201 3817 57.52 59.23 0.23 0.37
2 A' 3247 2950 40.33 63.74 0.49 0.66
3 A' 3142 2855 68.17 148.38 0.03 0.07
4 A' 1630 1481 5.00 5.08 0.74 0.85
5 A' 1609 1462 5.62 0.63 0.36 0.53
6 A' 1479 1344 38.00 0.83 0.74 0.85
7 A' 1172 1065 88.77 8.84 0.28 0.44
8 A' 1153 1048 58.14 0.41 0.47 0.64
9 A" 3185 2894 73.15 59.76 0.75 0.86
10 A" 1622 1474 3.06 5.07 0.75 0.86
11 A" 1281 1164 2.41 1.22 0.75 0.86
12 A" 308 280 123.74 0.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12015.2 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 10917.0 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 HF/6-311+G(3df,2p)
ABC
4.40176 0.84974 0.82138

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is Cs

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability