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

using model chemistry: BLYP/aug-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 BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-115.698100
Energy at 298.15K 
HF Energy-115.698100
Nuclear repulsion energy39.676386
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/aug-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' 3673 3666 19.41 86.08 0.19 0.32
2 A' 3046 3040 24.47 69.61 0.50 0.66
3 A' 2919 2913 68.04 179.66 0.03 0.05
4 A' 1437 1435 4.65 6.07 0.74 0.85
5 A' 1406 1403 4.32 1.57 0.21 0.35
6 A' 1323 1320 21.49 1.53 0.39 0.56
7 A' 1035 1033 7.39 4.05 0.22 0.36
8 A' 979 977 101.27 3.88 0.26 0.42
9 A" 2970 2965 56.68 80.81 0.75 0.86
10 A" 1424 1422 2.37 5.74 0.75 0.86
11 A" 1117 1115 0.08 0.97 0.75 0.86
12 A" 299 299 99.55 1.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10813.8 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 10793.2 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 BLYP/aug-cc-pVDZ
ABC
4.15565 0.80042 0.77266

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability