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

using model chemistry: QCISD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-115.547370
Energy at 298.15K-115.551494
HF Energy-115.092196
Nuclear repulsion energy40.327163
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/aug-cc-pVTZ
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' 3881 3735 30.94      
2 A' 3143 3024 23.81      
3 A' 3028 2915 53.90      
4 A' 1535 1478 4.67      
5 A' 1500 1444 3.92      
6 A' 1392 1340 25.86      
7 A' 1096 1055 5.72      
8 A' 1072 1031 108.96      
9 A" 3085 2969 46.75      
10 A" 1525 1468 2.58      
11 A" 1190 1145 0.82      
12 A" 294 283 103.41      

Unscaled Zero Point Vibrational Energy (zpe) 11370.6 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 10943.0 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 QCISD/aug-cc-pVTZ
ABC
4.28628 0.82761 0.79880

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.046 0.661 0.000
O2 -0.046 -0.754 0.000
H3 -1.087 0.980 0.000
H4 0.438 1.076 0.889
H5 0.438 1.076 -0.889
H6 0.859 -1.065 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41561.08841.09431.09431.9495
O21.41562.02262.09142.09140.9573
H31.08842.02261.76831.76832.8232
H41.09432.09141.76831.77872.3560
H51.09432.09141.76831.77872.3560
H61.94950.95732.82322.35602.3560

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 108.953 O2 C1 H3 107.030
O2 C1 H4 112.245 O2 C1 H5 112.245
H3 C1 H4 108.221 H3 C1 H5 108.221
H4 C1 H5 108.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability