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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-115.685266
Energy at 298.15K 
HF Energy-115.538743
Nuclear repulsion energy40.370376
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=FULL/cc-pVTZ
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' 3863 3693 28.47 68.11 0.25 0.40
2 A' 3141 3002 28.27 68.48 0.51 0.67
3 A' 3024 2891 59.70 151.01 0.04 0.08
4 A' 1531 1463 3.79 9.67 0.73 0.84
5 A' 1496 1430 4.12 2.88 0.44 0.61
6 A' 1386 1325 25.60 1.86 0.75 0.86
7 A' 1093 1044 0.34 5.70 0.38 0.55
8 A' 1058 1011 117.31 1.73 0.41 0.58
9 A" 3072 2936 61.97 66.41 0.75 0.86
10 A" 1516 1449 1.99 10.11 0.75 0.86
11 A" 1183 1131 0.69 3.45 0.75 0.86
12 A" 303 290 110.24 2.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11333.1 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 10832.1 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=FULL/cc-pVTZ
ABC
4.31160 0.82875 0.79984

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability