return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3PW91/6-311+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 B3PW91/6-311+G(3df,2p)
 hartrees
Energy at 0K-115.726524
Energy at 298.15K 
HF Energy-115.726524
Nuclear repulsion energy40.413989
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 B3PW91/6-311+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' 3888 3722 33.48 67.71 0.22 0.36
2 A' 3118 2985 24.19 62.40 0.50 0.67
3 A' 2996 2868 63.34 151.12 0.03 0.06
4 A' 1505 1441 5.74 6.01 0.74 0.85
5 A' 1476 1413 2.59 0.99 0.26 0.41
6 A' 1367 1308 24.83 1.18 0.57 0.72
7 A' 1091 1044 15.39 6.94 0.25 0.40
8 A' 1057 1012 107.89 0.24 0.20 0.33
9 A" 3048 2917 53.47 66.49 0.75 0.86
10 A" 1494 1430 3.52 5.70 0.75 0.86
11 A" 1174 1123 0.33 1.28 0.75 0.86
12 A" 291 279 110.19 0.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11251.2 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 10770.8 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 B3PW91/6-311+G(3df,2p)
ABC
4.29590 0.83259 0.80386

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability