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: QCISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-115.459054
Energy at 298.15K-115.463239
HF Energy-115.074827
Nuclear repulsion energy40.334062
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/6-311G**
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' 3924 3744 20.69      
2 A' 3144 2999 35.31      
3 A' 3018 2880 56.55      
4 A' 1536 1466 4.00      
5 A' 1518 1449 7.82      
6 A' 1417 1352 26.75      
7 A' 1115 1063 6.78      
8 A' 1094 1044 101.25      
9 A" 3069 2929 74.98      
10 A" 1516 1446 1.59      
11 A" 1197 1142 1.76      
12 A" 342 327 119.62      

Unscaled Zero Point Vibrational Energy (zpe) 11445.1 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 10919.8 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 QCISD/6-311G**
ABC
4.25242 0.83034 0.80091

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.660 0.000
O2 -0.047 -0.757 0.000
H3 -1.092 0.979 0.000
H4 0.439 1.078 0.893
H5 0.439 1.078 -0.893
H6 0.870 -1.033 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41721.09291.09981.09981.9246
O21.41722.02662.09832.09830.9570
H31.09292.02661.77591.77592.8097
H41.09982.09831.77591.78702.3317
H51.09982.09831.77591.78702.3317
H61.92460.95702.80972.33172.3317

picture of Methyl alcohol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H6 106.704 O2 C1 H3 106.975
O2 C1 H4 112.340 O2 C1 H5 112.340
H3 C1 H4 108.174 H3 C1 H5 108.174
H4 C1 H5 108.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability