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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-114.609278
Energy at 298.15K-114.613485
HF Energy-114.396302
Nuclear repulsion energy39.333426
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 MP2/3-21G*
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' 3518 3347 1.72 82.80 0.31 0.47
2 A' 3183 3028 27.02 64.00 0.53 0.69
3 A' 3049 2901 38.94 98.72 0.07 0.14
4 A' 1623 1544 3.64 24.52 0.75 0.86
5 A' 1555 1479 5.58 8.72 0.66 0.79
6 A' 1418 1349 20.35 8.32 0.75 0.86
7 A' 1098 1044 23.95 6.27 0.56 0.72
8 A' 990 942 64.82 4.42 0.27 0.43
9 A" 3093 2943 76.32 56.80 0.75 0.86
10 A" 1606 1528 2.21 26.36 0.75 0.86
11 A" 1180 1123 0.19 11.25 0.75 0.86
12 A" 382 364 144.27 7.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11347.6 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 10795.0 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 MP2/3-21G*
ABC
4.20345 0.77934 0.75119

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

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
C11.47111.09031.09821.09822.0004
O21.47112.05172.15082.15080.9917
H31.09032.05171.77611.77612.8651
H41.09822.15081.77611.78182.4086
H51.09822.15081.77611.78182.4086
H62.00040.99172.86512.40862.4086

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 107.017 O2 C1 H3 105.487
O2 C1 H4 112.873 O2 C1 H5 112.873
H3 C1 H4 108.491 H3 C1 H5 108.491
H4 C1 H5 108.437
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability