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

using model chemistry: B2PLYP/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 B2PLYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-115.676600
Energy at 298.15K 
HF Energy-115.539066
Nuclear repulsion energy40.344460
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/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' 3881 3881 34.06 68.95 0.21 0.35
2 A' 3146 3146 23.53 60.34 0.52 0.68
3 A' 3025 3025 59.70 147.13 0.03 0.05
4 A' 1528 1528 5.23 5.83 0.74 0.85
5 A' 1494 1494 3.37 0.70 0.26 0.42
6 A' 1376 1376 23.34 1.24 0.62 0.77
7 A' 1085 1085 0.85 5.56 0.24 0.39
8 A' 1054 1054 120.91 3.17 0.20 0.34
9 A" 3080 3080 49.89 64.06 0.75 0.86
10 A" 1517 1517 3.06 5.44 0.75 0.86
11 A" 1185 1185 0.49 1.33 0.75 0.86
12 A" 290 290 109.94 0.69 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11330.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11330.1 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 B2PLYP/6-311+G(3df,2p)
ABC
4.30457 0.82744 0.79890

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability