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

using model chemistry: MP2=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-115.353295
Energy at 298.15K-115.357483
HF Energy-115.034201
Nuclear repulsion energy40.214306
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/6-31G*
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' 3797 3578 23.61 68.55 0.30 0.46
2 A' 3222 3036 27.47 61.92 0.59 0.74
3 A' 3076 2898 49.94 109.35 0.05 0.10
4 A' 1579 1488 3.40 19.12 0.74 0.85
5 A' 1541 1452 6.52 8.17 0.67 0.80
6 A' 1418 1336 27.83 4.88 0.74 0.85
7 A' 1115 1051 2.00 7.46 0.44 0.61
8 A' 1086 1023 118.57 1.25 0.42 0.59
9 A" 3143 2961 66.44 59.51 0.75 0.86
10 A" 1566 1476 1.90 20.19 0.75 0.86
11 A" 1206 1136 0.65 8.32 0.75 0.86
12 A" 352 331 137.20 3.69 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11550.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 10882.9 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/6-31G*
ABC
4.24733 0.82558 0.79580

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.664 0.000
O2 -0.047 -0.758 0.000
H3 -1.093 0.970 0.000
H4 0.437 1.081 0.892
H5 0.437 1.081 -0.892
H6 0.878 -1.049 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42241.08971.09691.09691.9468
O21.42242.02002.10062.10060.9699
H31.08972.02001.77421.77422.8214
H41.09692.10061.77421.78322.3507
H51.09692.10061.77421.78322.3507
H61.94680.96992.82142.35072.3507

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 107.419 O2 C1 H3 106.296
O2 C1 H4 112.345 O2 C1 H5 112.345
H3 C1 H4 108.471 H3 C1 H5 108.471
H4 C1 H5 108.756
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability