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

using model chemistry: QCISD/TZVP

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/TZVP
 hartrees
Energy at 0K-115.471827
Energy at 298.15K-115.475993
HF Energy-115.086558
Nuclear repulsion energy40.302385
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/TZVP
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 3713 20.75      
2 A' 3164 3023 31.52      
3 A' 3039 2903 55.45      
4 A' 1539 1470 7.06      
5 A' 1524 1456 6.37      
6 A' 1403 1340 22.17      
7 A' 1103 1054 0.31      
8 A' 1078 1030 114.34      
9 A" 3095 2957 65.40      
10 A" 1515 1447 1.23      
11 A" 1204 1150 1.48      
12 A" 328 314 129.55      

Unscaled Zero Point Vibrational Energy (zpe) 11439.7 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 10928.3 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/TZVP
ABC
4.27322 0.82734 0.79804

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.663 0.000
O2 -0.047 -0.758 0.000
H3 -1.089 0.980 0.000
H4 0.440 1.074 0.891
H5 0.440 1.074 -0.891
H6 0.869 -1.046 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42131.08861.09491.09491.9393
O21.42132.02612.09412.09410.9601
H31.08862.02611.77171.77172.8171
H41.09492.09411.77171.78102.3389
H51.09492.09411.77171.78102.3389
H61.93930.96012.81712.33892.3389

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 107.466 O2 C1 H3 106.907
O2 C1 H4 112.014 O2 C1 H5 112.014
H3 C1 H4 108.465 H3 C1 H5 108.465
H4 C1 H5 108.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability