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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-115.456157
Energy at 298.15K-115.460346
HF Energy-115.074981
Nuclear repulsion energy40.385391
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 CCD/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' 3950 3772 22.84      
2 A' 3156 3014 34.17      
3 A' 3030 2894 53.33      
4 A' 1541 1472 4.03      
5 A' 1524 1455 7.17      
6 A' 1422 1358 28.04      
7 A' 1125 1075 21.98      
8 A' 1101 1052 85.55      
9 A" 3085 2947 71.92      
10 A" 1521 1452 1.80      
11 A" 1202 1148 1.83      
12 A" 343 327 120.65      

Unscaled Zero Point Vibrational Energy (zpe) 11499.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 10982.9 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 CCD/6-311G**
ABC
4.26101 0.83265 0.80322

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 -0.756 0.000
H3 -1.091 0.979 0.000
H4 0.439 1.076 0.893
H5 0.439 1.076 -0.893
H6 0.868 -1.034 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41481.09241.09901.09901.9236
O21.41482.02502.09532.09530.9557
H31.09242.02501.77461.77462.8084
H41.09902.09531.77461.78602.3306
H51.09902.09531.77461.78602.3306
H61.92360.95572.80842.33062.3306

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 106.882 O2 C1 H3 107.041
O2 C1 H4 112.318 O2 C1 H5 112.318
H3 C1 H4 108.154 H3 C1 H5 108.154
H4 C1 H5 108.684
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability