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

using model chemistry: B2PLYP/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 B2PLYP/daug-cc-pVTZ
 hartrees
Energy at 0K-115.683899
Energy at 298.15K 
HF Energy-115.542559
Nuclear repulsion energy40.293789
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 B2PLYP/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' 3848 3848 32.59 77.03 0.17 0.29
2 A' 3145 3145 22.96 61.12 0.51 0.67
3 A' 3025 3025 59.75 172.33 0.02 0.04
4 A' 1525 1525 5.17 4.98 0.74 0.85
5 A' 1489 1489 3.50 0.85 0.19 0.32
6 A' 1375 1375 23.10 1.27 0.37 0.54
7 A' 1083 1083 1.25 5.25 0.20 0.34
8 A' 1048 1048 119.33 3.34 0.24 0.38
9 A" 3079 3079 48.72 62.69 0.75 0.86
10 A" 1515 1515 2.89 4.83 0.75 0.86
11 A" 1180 1180 0.49 0.92 0.75 0.86
12 A" 290 290 104.59 0.69 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11301.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11301.2 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 B2PLYP/daug-cc-pVTZ
ABC
4.29775 0.82501 0.79644

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/daug-cc-pVTZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability