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

using model chemistry: B2PLYP=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-113.999967
Energy at 298.15K 
HF Energy-113.967392
Nuclear repulsion energy39.237318
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=FULL/STO-3G
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' 3787 3787 42.29 38.60 0.29 0.45
2 A' 3481 3481 2.48 28.89 0.69 0.82
3 A' 3276 3276 13.24 39.34 0.03 0.06
4 A' 1711 1711 2.35 16.88 0.75 0.86
5 A' 1632 1632 2.09 3.34 0.74 0.85
6 A' 1607 1607 10.40 9.59 0.71 0.83
7 A' 1181 1181 0.14 7.08 0.38 0.55
8 A' 1107 1107 19.07 0.56 0.60 0.75
9 A" 3421 3421 16.69 27.22 0.75 0.86
10 A" 1691 1691 2.33 16.38 0.75 0.86
11 A" 1201 1201 1.69 4.80 0.75 0.86
12 A" 402 402 62.07 6.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12249.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12249.5 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=FULL/STO-3G
ABC
4.04013 0.78953 0.75679

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability