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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-114.629972
Energy at 298.15K-114.634169
HF Energy-114.395882
Nuclear repulsion energy39.243390
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/3-21G
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' 3464 3357 2.69      
2 A' 3109 3013 27.88      
3 A' 2987 2895 38.47      
4 A' 1596 1547 3.42      
5 A' 1530 1483 4.53      
6 A' 1415 1371 23.62      
7 A' 1084 1050 24.04      
8 A' 982 952 58.02      
9 A" 3022 2929 76.56      
10 A" 1578 1529 2.07      
11 A" 1163 1127 0.30      
12 A" 377 366 141.91      

Unscaled Zero Point Vibrational Energy (zpe) 11153.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 10809.5 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 QCISD/3-21G
ABC
4.17064 0.77678 0.74875

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.048 0.689 0.000
O2 -0.048 -0.784 0.000
H3 -1.103 0.982 0.000
H4 0.434 1.116 0.895
H5 0.434 1.116 -0.895
H6 0.902 -1.076 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.47291.09521.10281.10282.0048
O21.47292.05712.15522.15520.9939
H31.09522.05711.78391.78392.8736
H41.10282.15521.78391.79012.4144
H51.10282.15521.78391.79012.4144
H62.00480.99392.87362.41442.4144

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 107.116 O2 C1 H3 105.511
O2 C1 H4 112.810 O2 C1 H5 112.810
H3 C1 H4 108.506 H3 C1 H5 108.506
H4 C1 H5 108.512
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability