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

using model chemistry: CCSD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-115.420192
Energy at 298.15K 
HF Energy-115.062669
Nuclear repulsion energy40.316875
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/6-311G*
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' 3860 3680 9.29      
2 A' 3143 2997 33.56      
3 A' 3010 2870 56.12      
4 A' 1545 1473 3.92      
5 A' 1521 1450 4.75      
6 A' 1427 1361 34.27      
7 A' 1109 1057 14.58      
8 A' 1096 1045 100.96      
9 A" 3063 2921 75.62      
10 A" 1530 1458 3.04      
11 A" 1195 1139 1.01      
12 A" 360 343 146.04      

Unscaled Zero Point Vibrational Energy (zpe) 11428.6 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 10897.2 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/6-311G*
ABC
4.25863 0.82918 0.80024

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is Cs

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability