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

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

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/6-31+G**
 hartrees
Energy at 0K-115.401644
Energy at 298.15K-115.405797
HF Energy-115.051391
Nuclear repulsion energy40.240827
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/6-31+G**
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' 3901 3664 34.48 63.66 0.23 0.37
2 A' 3253 3055 23.34 60.94 0.62 0.77
3 A' 3105 2916 59.82 122.89 0.03 0.07
4 A' 1565 1469 4.20 11.61 0.75 0.86
5 A' 1526 1433 8.43 4.32 0.74 0.85
6 A' 1378 1294 19.59 2.83 0.75 0.86
7 A' 1092 1025 3.06 9.00 0.33 0.49
8 A' 1067 1002 128.00 1.64 0.12 0.21
9 A" 3184 2990 51.92 68.26 0.75 0.86
10 A" 1552 1458 2.11 11.58 0.75 0.86
11 A" 1201 1128 0.66 3.73 0.75 0.86
12 A" 323 303 143.79 0.94 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11573.0 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 10869.4 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/6-31+G**
ABC
4.28996 0.82273 0.79400

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.669 0.000
O2 -0.047 -0.758 0.000
H3 -1.088 0.971 0.000
H4 0.438 1.074 0.889
H5 0.438 1.074 -0.889
H6 0.866 -1.066 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42671.08461.09071.09071.9602
O21.42672.01852.09312.09310.9636
H31.08462.01851.76931.76932.8230
H41.09072.09311.76931.77852.3564
H51.09072.09311.76931.77852.3564
H61.96020.96362.82302.35642.3564

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 108.630 O2 C1 H3 106.180
O2 C1 H4 111.800 O2 C1 H5 111.800
H3 C1 H4 108.851 H3 C1 H5 108.851
H4 C1 H5 109.242
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability