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

using model chemistry: BLYP/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 BLYP/daug-cc-pVDZ
 hartrees
Energy at 0K-115.698683
Energy at 298.15K 
HF Energy-115.698683
Nuclear repulsion energy39.697030
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-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 3673 19.77 88.28 0.19 0.31
2 A' 3039 3039 26.14 71.87 0.49 0.66
3 A' 2914 2914 69.79 189.91 0.03 0.05
4 A' 1437 1437 4.62 6.01 0.74 0.85
5 A' 1400 1400 4.60 1.73 0.25 0.41
6 A' 1322 1322 21.01 1.59 0.23 0.38
7 A' 1035 1035 6.59 4.20 0.20 0.33
8 A' 981 981 104.05 3.46 0.27 0.42
9 A" 2964 2964 58.79 82.05 0.75 0.86
10 A" 1423 1423 2.23 5.97 0.75 0.86
11 A" 1116 1116 0.12 0.97 0.75 0.86
12 A" 287 287 97.90 0.88 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10795.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10795.7 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-pVDZ
ABC
4.16048 0.80135 0.77352

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability