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

using model chemistry: CID/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/cc-pVDZ
 hartrees
Energy at 0K-115.382707
Energy at 298.15K 
HF Energy-115.049186
Nuclear repulsion energy40.386201
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 CID/cc-pVDZ
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' 3973 3671 31.39      
2 A' 3213 2969 35.26      
3 A' 3081 2847 55.34      
4 A' 1545 1427 3.71      
5 A' 1525 1409 9.06      
6 A' 1434 1325 32.51      
7 A' 1146 1059 51.14      
8 A' 1106 1022 61.75      
9 A" 3140 2901 78.39      
10 A" 1528 1412 1.66      
11 A" 1206 1114 2.06      
12 A" 346 320 116.68      

Unscaled Zero Point Vibrational Energy (zpe) 11621.3 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 10738.1 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 CID/cc-pVDZ
ABC
4.24048 0.83517 0.80541

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability