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

using model chemistry: QCISD(T)=FULL/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(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-115.425559
Energy at 298.15K 
HF Energy-115.048237
Nuclear repulsion energy40.112486
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(T)=FULL/cc-pVDZ
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' 3840 3683        
2 A' 3140 3011        
3 A' 3004 2881        
4 A' 1509 1447        
5 A' 1485 1424        
6 A' 1406 1348        
7 A' 1099 1054        
8 A' 1073 1029        
9 A" 3061 2936        
10 A" 1492 1431        
11 A" 1172 1124        
12 A" 349 334        

Unscaled Zero Point Vibrational Energy (zpe) 11314.3 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 10850.5 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(T)=FULL/cc-pVDZ
ABC
4.18302 0.82396 0.79419

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability