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

using model chemistry: ROHF/daug-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 ROHF/daug-cc-pVDZ
 hartrees
Energy at 0K-115.062703
Energy at 298.15K 
HF Energy-115.062703
Nuclear repulsion energy40.664438
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/daug-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' 4178 4178 55.52      
2 A' 3266 3266 41.38      
3 A' 3152 3152 69.86      
4 A' 1604 1604 5.00      
5 A' 1579 1579 6.33      
6 A' 1474 1474 39.73      
7 A' 1162 1162 88.35      
8 A' 1145 1145 51.95      
9 A" 3206 3206 73.81      
10 A" 1594 1594 2.95      
11 A" 1263 1263 2.17      
12 A" 317 317 119.86      

Unscaled Zero Point Vibrational Energy (zpe) 11970.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11970.4 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/daug-cc-pVDZ
ABC
4.34325 0.84164 0.81346

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability