return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3OH (Methyl alcohol)

using model chemistry: QCISD(T)=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-115.431911
Energy at 298.15K 
HF Energy-115.051244
Nuclear repulsion energy40.172125
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 QCISD(T)=FULL/6-31+G**
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' 3884 3884        
2 A' 3201 3201        
3 A' 3064 3064        
4 A' 1553 1553        
5 A' 1517 1517        
6 A' 1383 1383        
7 A' 1083 1083        
8 A' 1062 1062        
9 A" 3131 3131        
10 A" 1540 1540        
11 A" 1192 1192        
12 A" 319 319        

Unscaled Zero Point Vibrational Energy (zpe) 11463.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11463.7 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 QCISD(T)=FULL/6-31+G**
ABC
4.27019 0.82000 0.79140

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability