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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBEultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-115.584799
Energy at 298.15K 
HF Energy-115.584799
Nuclear repulsion energy40.094768
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 PBEPBEultrafine/6-31G(2df,p)
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' 3726 3688 13.26 70.90 0.28 0.43
2 A' 3044 3013 27.79 66.37 0.53 0.69
3 A' 2906 2876 63.06 120.51 0.05 0.10
4 A' 1465 1450 3.31 16.96 0.73 0.84
5 A' 1435 1420 4.32 6.96 0.63 0.77
6 A' 1355 1341 23.48 2.67 0.70 0.82
7 A' 1072 1061 7.12 6.22 0.40 0.57
8 A' 1027 1016 99.35 0.38 0.75 0.85
9 A" 2951 2921 72.31 68.28 0.75 0.86
10 A" 1443 1429 1.37 17.77 0.75 0.86
11 A" 1136 1125 0.31 5.91 0.75 0.86
12 A" 327 323 101.64 3.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10943.6 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 10830.9 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 PBEPBEultrafine/6-31G(2df,p)
ABC
4.19568 0.82287 0.79319

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability