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

using model chemistry: CID/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-115.494226
Energy at 298.15K 
HF Energy-115.089520
Nuclear repulsion energy40.663937
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/6-311+G(3df,2p)
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' 4041 3734 45.38      
2 A' 3219 2974 24.72      
3 A' 3102 2866 54.75      
4 A' 1571 1452 5.23      
5 A' 1543 1426 4.07      
6 A' 1421 1313 29.42      
7 A' 1139 1053 47.51      
8 A' 1108 1024 78.23      
9 A" 3161 2920 49.00      
10 A" 1562 1443 3.32      
11 A" 1228 1134 1.14      
12 A" 296 274 115.34      

Unscaled Zero Point Vibrational Energy (zpe) 11695.5 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 10806.6 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 CID/6-311+G(3df,2p)
ABC
4.35557 0.84182 0.81297

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability