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

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-115.420867
Energy at 298.15K-115.425069
HF Energy-115.062617
Nuclear repulsion energy40.303563
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 QCISD/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' 3854 3690 9.13      
2 A' 3139 3005 34.23      
3 A' 3004 2876 57.50      
4 A' 1544 1478 3.93      
5 A' 1520 1455 4.95      
6 A' 1426 1366 34.05      
7 A' 1107 1060 9.37      
8 A' 1094 1048 106.20      
9 A" 3057 2926 77.10      
10 A" 1528 1463 2.95      
11 A" 1193 1143 1.01      
12 A" 361 346 145.86      

Unscaled Zero Point Vibrational Energy (zpe) 11413.6 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 10927.4 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 QCISD/6-311G*
ABC
4.25648 0.82862 0.79968

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.662 0.000
O2 -0.047 -0.756 0.000
H3 -1.093 0.975 0.000
H4 0.440 1.078 0.894
H5 0.440 1.078 -0.894
H6 0.865 -1.054 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41781.09251.10001.10001.9426
O21.41782.02312.09752.09750.9587
H31.09252.02311.77811.77812.8197
H41.10002.09751.77811.78862.3502
H51.10002.09751.77811.78862.3502
H61.94260.95872.81972.35022.3502

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 108.102 O2 C1 H3 106.684
O2 C1 H4 112.221 O2 C1 H5 112.221
H3 C1 H4 108.390 H3 C1 H5 108.390
H4 C1 H5 108.785
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability