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

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-114.612722
Energy at 298.15K-114.616929
HF Energy-114.396324
Nuclear repulsion energy39.339761
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 MP2=FULL/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' 3519 3336 1.72 82.81 0.31 0.47
2 A' 3183 3018 26.93 63.95 0.53 0.69
3 A' 3050 2891 38.89 98.68 0.07 0.14
4 A' 1623 1539 3.66 24.51 0.75 0.86
5 A' 1555 1475 5.54 8.73 0.66 0.79
6 A' 1418 1344 20.31 8.31 0.75 0.86
7 A' 1098 1041 23.90 6.27 0.56 0.72
8 A' 991 939 64.98 4.40 0.27 0.43
9 A" 3094 2933 76.15 56.77 0.75 0.86
10 A" 1606 1523 2.23 26.36 0.75 0.86
11 A" 1181 1119 0.19 11.24 0.75 0.86
12 A" 382 362 144.40 7.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11349.4 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 10759.2 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 MP2=FULL/3-21G*
ABC
4.20482 0.77962 0.75145

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.048 0.688 0.000
O2 -0.048 -0.783 0.000
H3 -1.098 0.979 0.000
H4 0.432 1.115 0.891
H5 0.432 1.115 -0.891
H6 0.901 -1.073 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.47081.09021.09811.09812.0002
O21.47082.05152.15052.15050.9916
H31.09022.05151.77581.77582.8649
H41.09812.15051.77581.78162.4085
H51.09812.15051.77581.78162.4085
H62.00020.99162.86492.40852.4085

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 107.033 O2 C1 H3 105.494
O2 C1 H4 112.878 O2 C1 H5 112.878
H3 C1 H4 108.485 H3 C1 H5 108.485
H4 C1 H5 108.431
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability