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

using model chemistry: CCD/3-21G

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/3-21G
 hartrees
Energy at 0K-114.627470
Energy at 298.15K-114.631669
HF Energy-114.396183
Nuclear repulsion energy39.313541
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/3-21G
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' 3498 3401 2.09      
2 A' 3123 3036 27.55      
3 A' 3003 2920 35.19      
4 A' 1600 1555 3.02      
5 A' 1535 1493 3.36      
6 A' 1422 1382 25.06      
7 A' 1089 1059 21.28      
8 A' 996 968 59.55      
9 A" 3041 2957 73.03      
10 A" 1583 1539 2.30      
11 A" 1167 1135 0.35      
12 A" 375 364 142.82      

Unscaled Zero Point Vibrational Energy (zpe) 11215.2 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 10904.5 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/3-21G
ABC
4.18092 0.77991 0.75186

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.048 0.687 0.000
O2 -0.048 -0.782 0.000
H3 -1.102 0.982 0.000
H4 0.434 1.114 0.895
H5 0.434 1.114 -0.895
H6 0.899 -1.077 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.46941.09471.10191.10192.0023
O21.46942.05512.15082.15080.9918
H31.09472.05511.78251.78252.8712
H41.10192.15081.78251.78902.4114
H51.10192.15081.78251.78902.4114
H62.00230.99182.87122.41142.4114

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 107.295 O2 C1 H3 105.616
O2 C1 H4 112.759 O2 C1 H5 112.759
H3 C1 H4 108.487 H3 C1 H5 108.487
H4 C1 H5 108.547
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability