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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-114.612642
Energy at 298.15K-114.616847
HF Energy-114.396898
Nuclear repulsion energy39.478678
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 CID/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' 3584 3335 0.61      
2 A' 3172 2952 28.09      
3 A' 3053 2841 35.59      
4 A' 1621 1508 3.19      
5 A' 1557 1449 3.70      
6 A' 1435 1335 25.94      
7 A' 1103 1026 19.86      
8 A' 1018 948 68.06      
9 A" 3090 2875 74.55      
10 A" 1605 1493 2.52      
11 A" 1186 1104 0.42      
12 A" 373 347 148.52      

Unscaled Zero Point Vibrational Energy (zpe) 11398.3 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 10606.1 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 CID/3-21G*
ABC
4.22022 0.78611 0.75812

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.685 0.000
O2 -0.047 -0.778 0.000
H3 -1.097 0.981 0.000
H4 0.434 1.108 0.891
H5 0.434 1.108 -0.891
H6 0.891 -1.080 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.46281.09071.09791.09791.9992
O21.46282.04822.14092.14090.9862
H31.09072.04821.77621.77622.8639
H41.09792.14091.77621.78272.4069
H51.09792.14091.77621.78272.4069
H61.99920.98622.86392.40692.4069

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 107.851 O2 C1 H3 105.740
O2 C1 H4 112.680 O2 C1 H5 112.680
H3 C1 H4 108.500 H3 C1 H5 108.500
H4 C1 H5 108.564
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability