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

using model chemistry: B3LYPultrafine/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYPultrafine/6-31+G**
 hartrees
Energy at 0K-115.734872
Energy at 298.15K 
HF Energy-115.734872
Nuclear repulsion energy40.156048
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 B3LYPultrafine/6-31+G**
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' 3841 3697 28.13 71.43 0.25 0.40
2 A' 3134 3017 27.32 72.30 0.56 0.71
3 A' 3002 2890 70.26 137.50 0.04 0.08
4 A' 1512 1455 5.24 11.91 0.74 0.85
5 A' 1485 1429 6.72 4.80 0.73 0.84
6 A' 1355 1304 21.56 2.37 0.73 0.85
7 A' 1072 1032 1.15 8.09 0.37 0.55
8 A' 1047 1008 133.27 1.52 0.17 0.29
9 A" 3055 2941 64.65 82.43 0.75 0.86
10 A" 1501 1445 2.78 12.00 0.75 0.86
11 A" 1173 1129 0.24 3.60 0.75 0.86
12 A" 314 302 141.21 1.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11244.5 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 10825.1 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 B3LYPultrafine/6-31+G**
ABC
4.25663 0.82072 0.79243

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability