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: MP2/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/cc-pVQZ
 hartrees
Energy at 0K-115.558311
Energy at 298.15K 
HF Energy-115.098991
Nuclear repulsion energy40.424071
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 MP2/cc-pVQZ
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' 3887 3686 40.07 63.27 0.20 0.33
2 A' 3190 3026 20.53 57.13 0.57 0.72
3 A' 3060 2902 52.19 154.10 0.03 0.05
4 A' 1536 1456 4.50 6.77 0.74 0.85
5 A' 1495 1418 3.19 1.67 0.31 0.48
6 A' 1381 1309 22.44 1.30 0.71 0.83
7 A' 1099 1042 4.28 6.53 0.28 0.43
8 A' 1066 1011 112.94 1.03 0.32 0.48
9 A" 3130 2969 43.94 57.43 0.75 0.86
10 A" 1523 1444 2.37 6.92 0.75 0.86
11 A" 1189 1128 0.60 2.09 0.75 0.86
12 A" 301 285 107.97 1.37 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11428.2 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 10838.5 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 MP2/cc-pVQZ
ABC
4.31450 0.83135 0.80226

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability