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

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-115.413176
Energy at 298.15K-115.417334
HF Energy-115.051524
Nuclear repulsion energy40.257792
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/6-31+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' 3934 3707 28.34      
2 A' 3223 3037 28.09      
3 A' 3090 2912 58.38      
4 A' 1564 1474 3.77      
5 A' 1531 1443 8.71      
6 A' 1396 1315 25.29      
7 A' 1103 1040 20.26      
8 A' 1080 1018 104.81      
9 A" 3158 2976 58.07      
10 A" 1551 1462 1.77      
11 A" 1204 1135 1.36      
12 A" 323 305 141.67      

Unscaled Zero Point Vibrational Energy (zpe) 11579.1 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 10911.0 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/6-31+G**
ABC
4.28453 0.82394 0.79531

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.667 0.000
O2 -0.047 -0.757 0.000
H3 -1.089 0.975 0.000
H4 0.440 1.072 0.891
H5 0.440 1.072 -0.891
H6 0.863 -1.067 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42461.08691.09271.09271.9589
O21.42462.02182.09222.09220.9614
H31.08692.02181.77221.77222.8255
H41.09272.09221.77221.78132.3560
H51.09272.09221.77221.78132.3560
H61.95890.96142.82552.35602.3560

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 108.818 O2 C1 H3 106.442
O2 C1 H4 111.753 O2 C1 H5 111.753
H3 C1 H4 108.794 H3 C1 H5 108.794
H4 C1 H5 109.195
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability