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

using model chemistry: BLYP/daug-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 BLYP/daug-cc-pVTZ
 hartrees
Energy at 0K-115.734231
Energy at 298.15K 
HF Energy-115.734231
Nuclear repulsion energy39.844953
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 BLYP/daug-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' 3678 3678 20.34 87.35 0.18 0.31
2 A' 3033 3033 24.42 71.38 0.46 0.63
3 A' 2917 2917 66.73 184.28 0.03 0.05
4 A' 1470 1470 4.74 5.57 0.74 0.85
5 A' 1435 1435 3.72 1.22 0.17 0.29
6 A' 1331 1331 20.79 1.81 0.27 0.43
7 A' 1043 1043 9.35 3.92 0.19 0.32
8 A' 975 975 104.06 3.70 0.27 0.42
9 A" 2957 2957 55.72 78.95 0.75 0.86
10 A" 1458 1458 2.32 5.40 0.75 0.86
11 A" 1131 1131 0.19 0.97 0.75 0.86
12 A" 284 284 98.50 0.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10855.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10855.5 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 BLYP/daug-cc-pVTZ
ABC
4.22089 0.80527 0.77736

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability