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

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-115.472345
Energy at 298.15K 
HF Energy-115.053899
Nuclear repulsion energy40.403078
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/6-31G(2df,p)
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' 3920 3706 24.61      
2 A' 3176 3003 25.71      
3 A' 3054 2887 44.39      
4 A' 1550 1465 2.93      
5 A' 1520 1437 4.26      
6 A' 1421 1344 29.97      
7 A' 1119 1058 10.92      
8 A' 1087 1028 95.50      
9 A" 3110 2940 56.82      
10 A" 1534 1451 1.66      
11 A" 1202 1137 1.05      
12 A" 325 307 110.17      

Unscaled Zero Point Vibrational Energy (zpe) 11507.9 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 10880.7 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/6-31G(2df,p)
ABC
4.28097 0.83270 0.80318

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability