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

using model chemistry: QCISD(T)=FULL/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(T)=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-115.463323
Energy at 298.15K 
HF Energy-115.060986
Nuclear repulsion energy39.912901
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/daug-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' 3818 3818        
2 A' 3125 3125        
3 A' 3002 3002        
4 A' 1492 1492        
5 A' 1455 1455        
6 A' 1371 1371        
7 A' 1067 1067        
8 A' 1039 1039        
9 A" 3066 3066        
10 A" 1479 1479        
11 A" 1161 1161        
12 A" 291 291        

Unscaled Zero Point Vibrational Energy (zpe) 11182.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11182.9 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/daug-cc-pVDZ
ABC
4.18615 0.81090 0.78271

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability