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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-115.484092
Energy at 298.15K-115.488260
HF Energy-115.086567
Nuclear repulsion energy40.333600
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/TZVP
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' 3885 3701 29.33 66.30 0.25 0.41
2 A' 3204 3053 25.94 63.00 0.58 0.73
3 A' 3064 2919 53.87 141.77 0.04 0.08
4 A' 1539 1467 5.99 12.42 0.71 0.83
5 A' 1524 1452 6.47 7.18 0.72 0.84
6 A' 1387 1322 18.54 3.46 0.73 0.85
7 A' 1102 1050 0.09 7.36 0.43 0.60
8 A' 1073 1022 120.10 2.03 0.30 0.46
9 A" 3134 2985 57.54 62.96 0.75 0.86
10 A" 1516 1444 1.69 15.42 0.75 0.86
11 A" 1204 1147 0.82 6.36 0.75 0.86
12 A" 331 316 132.42 2.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11481.4 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 10938.3 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/TZVP
ABC
4.28821 0.82827 0.79881

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.663 0.000
O2 -0.047 -0.758 0.000
H3 -1.087 0.976 0.000
H4 0.437 1.074 0.888
H5 0.437 1.074 -0.888
H6 0.871 -1.043 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42101.08561.09211.09211.9379
O21.42102.02182.09282.09280.9613
H31.08562.02181.76681.76682.8126
H41.09212.09281.76681.77652.3370
H51.09212.09281.76681.77652.3370
H61.93790.96132.81262.33702.3370

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 107.293 O2 C1 H3 106.757
O2 C1 H4 112.104 O2 C1 H5 112.104
H3 C1 H4 108.444 H3 C1 H5 108.444
H4 C1 H5 108.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability