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

using model chemistry: mPW1PW91/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/daug-cc-pVDZ
 hartrees
Energy at 0K-115.710607
Energy at 298.15K 
HF Energy-115.710607
Nuclear repulsion energy40.310744
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 mPW1PW91/daug-cc-pVDZ
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' 3890 3890 34.25 73.67 0.19 0.31
2 A' 3150 3150 25.76 62.78 0.53 0.69
3 A' 3019 3019 65.98 178.18 0.02 0.04
4 A' 1487 1487 5.64 5.30 0.74 0.85
5 A' 1453 1453 3.72 1.40 0.27 0.42
6 A' 1369 1369 26.31 1.08 0.32 0.48
7 A' 1098 1098 36.28 6.90 0.25 0.40
8 A' 1061 1061 83.37 0.03 0.48 0.64
9 A" 3083 3083 55.11 66.30 0.75 0.86
10 A" 1473 1473 3.25 5.30 0.75 0.86
11 A" 1164 1164 0.31 0.88 0.75 0.86
12 A" 300 300 106.29 0.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11272.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11272.4 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 mPW1PW91/daug-cc-pVDZ
ABC
4.25285 0.82962 0.80093

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/daug-cc-pVDZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability