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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-115.626816
Energy at 298.15K 
HF Energy-115.626816
Nuclear repulsion energy40.066203
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/6-311+G(3df,2p)
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' 3748 3748 24.05 74.25 0.22 0.36
2 A' 3045 3045 23.07 66.44 0.50 0.66
3 A' 2919 2919 66.49 157.43 0.03 0.06
4 A' 1458 1458 5.33 6.51 0.74 0.85
5 A' 1425 1425 2.61 1.17 0.24 0.38
6 A' 1330 1330 21.37 1.45 0.49 0.66
7 A' 1052 1052 1.86 6.08 0.24 0.38
8 A' 1013 1013 113.53 0.91 0.21 0.35
9 A" 2967 2967 54.39 76.23 0.75 0.86
10 A" 1445 1445 2.97 6.06 0.75 0.86
11 A" 1132 1132 0.10 1.37 0.75 0.86
12 A" 289 289 104.18 0.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10912.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10912.1 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/6-311+G(3df,2p)
ABC
4.21981 0.81857 0.78994

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-311+G(3df,2p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability