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

using model chemistry: MP2=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/Def2TZVPP
 hartrees
Energy at 0K-115.559562
Energy at 298.15K 
HF Energy-115.095064
Nuclear repulsion energy40.428799
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 MP2=FULL/Def2TZVPP
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' 3884 3884 37.51 63.31 0.22 0.36
2 A' 3189 3189 21.16 58.78 0.57 0.73
3 A' 3059 3059 51.03 148.21 0.03 0.06
4 A' 1537 1537 4.10 9.23 0.74 0.85
5 A' 1500 1500 3.98 2.05 0.49 0.66
6 A' 1385 1385 21.55 1.97 0.75 0.86
7 A' 1103 1103 2.26 6.68 0.34 0.51
8 A' 1068 1068 115.02 1.28 0.30 0.46
9 A" 3127 3127 46.50 57.93 0.75 0.86
10 A" 1523 1523 2.31 10.32 0.75 0.86
11 A" 1192 1192 0.50 3.54 0.75 0.86
12 A" 304 304 112.10 1.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11435.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11435.6 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 MP2=FULL/Def2TZVPP
ABC
4.31813 0.83133 0.80211

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability