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: B3LYP/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 B3LYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-115.773090
Energy at 298.15K 
HF Energy-115.773090
Nuclear repulsion energy40.295708
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 B3LYP/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' 3857 3729 31.71 70.59 0.22 0.37
2 A' 3108 3006 24.87 64.67 0.49 0.66
3 A' 2991 2893 62.54 149.22 0.03 0.06
4 A' 1511 1461 5.37 6.01 0.74 0.85
5 A' 1481 1432 3.01 0.86 0.25 0.40
6 A' 1366 1321 24.44 1.27 0.59 0.74
7 A' 1077 1042 1.27 5.21 0.26 0.41
8 A' 1044 1009 121.81 2.73 0.24 0.38
9 A" 3038 2937 54.18 68.55 0.75 0.86
10 A" 1500 1451 3.13 5.68 0.75 0.86
11 A" 1174 1135 0.44 1.38 0.75 0.86
12 A" 289 279 110.20 0.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11217.3 cm-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 10847.2 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 B3LYP/6-311+G(3df,2p)
ABC
4.29494 0.82554 0.79720

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability