return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/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=FULL/6-311G**
 hartrees
Energy at 0K-115.474068
Energy at 298.15K-115.478258
HF Energy-115.074895
Nuclear repulsion energy40.374693
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/6-311G**
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' 3929 3727 28.92 59.19 0.29 0.45
2 A' 3189 3025 30.42 65.52 0.58 0.73
3 A' 3051 2894 55.09 132.30 0.05 0.09
4 A' 1537 1458 3.85 13.29 0.72 0.84
5 A' 1518 1440 6.78 6.06 0.71 0.83
6 A' 1404 1332 23.34 2.52 0.73 0.84
7 A' 1116 1059 3.59 6.99 0.41 0.58
8 A' 1090 1034 107.91 1.00 0.41 0.59
9 A" 3116 2956 67.67 65.01 0.75 0.86
10 A" 1518 1440 2.12 14.47 0.75 0.86
11 A" 1198 1136 1.04 4.66 0.75 0.86
12 A" 347 329 121.38 2.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11506.2 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 10914.7 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/6-311G**
ABC
4.27022 0.83156 0.80198

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.659 0.000
O2 -0.047 -0.757 0.000
H3 -1.090 0.976 0.000
H4 0.437 1.078 0.891
H5 0.437 1.078 -0.891
H6 0.871 -1.029 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41671.08991.09681.09681.9218
O21.41672.02322.09662.09660.9575
H31.08992.02321.77031.77032.8048
H41.09682.09661.77031.78192.3284
H51.09682.09661.77031.78192.3284
H61.92180.95752.80482.32842.3284

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 106.478 O2 C1 H3 106.915
O2 C1 H4 112.434 O2 C1 H5 112.434
H3 C1 H4 108.112 H3 C1 H5 108.112
H4 C1 H5 108.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability