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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-115.546864
Energy at 298.15K-115.551008
HF Energy-115.089495
Nuclear repulsion energy40.490159
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/cc-pVTZ
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' 3900 3703 36.35 60.70 0.24 0.39
2 A' 3187 3026 22.84 61.82 0.53 0.69
3 A' 3071 2916 53.06 143.14 0.04 0.07
4 A' 1549 1470 3.83 9.10 0.74 0.85
5 A' 1506 1430 3.97 2.47 0.46 0.63
6 A' 1388 1318 23.44 1.84 0.75 0.86
7 A' 1109 1053 8.87 6.68 0.34 0.51
8 A' 1072 1018 106.10 0.51 0.41 0.58
9 A" 3125 2967 50.46 59.40 0.75 0.86
10 A" 1533 1456 2.19 9.55 0.75 0.86
11 A" 1195 1134 0.67 2.98 0.75 0.86
12 A" 309 293 109.60 2.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11471.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10891.3 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/cc-pVTZ
ABC
4.33153 0.83432 0.80491

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.046 0.660 0.000
O2 -0.046 -0.755 0.000
H3 -1.082 0.973 0.000
H4 0.433 1.074 0.884
H5 0.433 1.074 -0.884
H6 0.867 -1.044 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41461.08221.08791.08791.9334
O21.41462.01422.08712.08710.9579
H31.08222.01421.75761.75762.8049
H41.08792.08711.75761.76902.3361
H51.08792.08711.75761.76902.3361
H61.93340.95792.80492.33612.3361

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 107.603 O2 C1 H3 106.801
O2 C1 H4 112.366 O2 C1 H5 112.366
H3 C1 H4 108.175 H3 C1 H5 108.175
H4 C1 H5 108.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability