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

using model chemistry: ROHF/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at ROHF/cc-pVQZ
 hartrees
Energy at 0K-115.099827
Energy at 298.15K 
HF Energy-115.099827
Nuclear repulsion energy40.878372
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 ROHF/cc-pVQZ
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' 4178 4178 55.22      
2 A' 3246 3246 42.91      
3 A' 3141 3141 67.85      
4 A' 1631 1631 4.34      
5 A' 1610 1610 5.78      
6 A' 1481 1481 38.60      
7 A' 1171 1171 71.46      
8 A' 1154 1154 73.99      
9 A" 3184 3184 78.58      
10 A" 1621 1621 2.26      
11 A" 1281 1281 2.62      
12 A" 313 313 123.05      

Unscaled Zero Point Vibrational Energy (zpe) 12005.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12005.6 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 ROHF/cc-pVQZ
ABC
4.40617 0.84976 0.82132

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability