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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-115.436402
Energy at 298.15K-115.440591
HF Energy-115.074821
Nuclear repulsion energy40.345729
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 MP2/6-311G**
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' 3924 3729 28.48 59.37 0.29 0.45
2 A' 3183 3024 30.86 65.67 0.58 0.73
3 A' 3045 2893 55.21 132.45 0.05 0.09
4 A' 1537 1461 3.71 13.45 0.72 0.84
5 A' 1518 1442 7.10 5.86 0.70 0.83
6 A' 1403 1333 23.18 2.58 0.73 0.84
7 A' 1114 1058 2.31 6.91 0.41 0.59
8 A' 1088 1034 108.84 1.15 0.40 0.57
9 A" 3110 2955 68.31 65.11 0.75 0.86
10 A" 1518 1443 2.02 14.44 0.75 0.86
11 A" 1197 1137 1.07 4.72 0.75 0.86
12 A" 346 329 120.87 2.88 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11491.1 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 10918.9 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 MP2/6-311G**
ABC
4.26489 0.83024 0.80069

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.660 0.000
O2 -0.047 -0.758 0.000
H3 -1.090 0.977 0.000
H4 0.437 1.078 0.891
H5 0.437 1.078 -0.891
H6 0.872 -1.029 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41811.09041.09721.09721.9227
O21.41812.02452.09792.09790.9580
H31.09042.02451.77131.77132.8060
H41.09722.09791.77131.78282.3290
H51.09722.09791.77131.78282.3290
H61.92270.95802.80602.32902.3290

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 106.421 O2 C1 H3 106.893
O2 C1 H4 112.412 O2 C1 H5 112.412
H3 C1 H4 108.140 H3 C1 H5 108.140
H4 C1 H5 108.665
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability