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

using model chemistry: CCSD/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 CCSD/6-311+G(3df,2p)
 hartrees
Energy at 0K-115.532901
Energy at 298.15K 
HF Energy-115.089008
Nuclear repulsion energy40.421634
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 CCSD/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3928 3704 33.40      
2 A' 3152 2973 24.57      
3 A' 3037 2864 54.44      
4 A' 1539 1451 4.75      
5 A' 1508 1423 4.06      
6 A' 1396 1317 26.42      
7 A' 1106 1043 16.85      
8 A' 1082 1020 100.06      
9 A" 3093 2917 48.63      
10 A" 1528 1441 2.81      
11 A" 1199 1131 0.88      
12 A" 291 275 110.38      

Unscaled Zero Point Vibrational Energy (zpe) 11429.1 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 10778.8 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 CCSD/6-311+G(3df,2p)
ABC
4.30049 0.83205 0.80326

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability