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

using model chemistry: MP3=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-115.412162
Energy at 298.15K 
HF Energy-115.048842
Nuclear repulsion energy40.281831
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 MP3=FULL/cc-pVDZ
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' 3921 3687 25.73      
2 A' 3183 2993 33.86      
3 A' 3050 2868 54.22      
4 A' 1525 1434 3.38      
5 A' 1503 1413 8.63      
6 A' 1422 1337 31.07      
7 A' 1131 1064 40.83      
8 A' 1092 1027 64.84      
9 A" 3110 2924 76.17      
10 A" 1507 1417 1.63      
11 A" 1189 1118 1.81      
12 A" 346 325 113.50      

Unscaled Zero Point Vibrational Energy (zpe) 11489.8 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 10803.9 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 MP3=FULL/cc-pVDZ
ABC
4.21666 0.83109 0.80126

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability