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

using model chemistry: QCISD/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 QCISD/daug-cc-pVDZ
 hartrees
Energy at 0K-115.447705
Energy at 298.15K 
HF Energy-115.061241
Nuclear repulsion energy39.974503
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 QCISD/daug-cc-pVDZ
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' 3849 3849 26.69      
2 A' 3139 3139 27.50      
3 A' 3019 3019 57.68      
4 A' 1501 1501 4.01      
5 A' 1465 1465 5.52      
6 A' 1381 1381 25.72      
7 A' 1077 1077 0.34      
8 A' 1053 1053 109.04      
9 A" 3081 3081 52.06      
10 A" 1488 1488 1.92      
11 A" 1170 1170 0.86      
12 A" 296 296 102.30      

Unscaled Zero Point Vibrational Energy (zpe) 11259.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11259.2 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 QCISD/daug-cc-pVDZ
ABC
4.19716 0.81361 0.78539

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability