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All results from a given calculation for CH3Cl (Methyl chloride)

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-499.474415
Energy at 298.15K-499.477362
HF Energy-499.121735
Nuclear repulsion energy50.691428
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/aug-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 A1 3069 2977        
2 A1 1357 1316        
3 A1 721 700        
4 E 3180 3085        
4 E 3180 3084        
5 E 1463 1419        
5 E 1463 1419        
6 E 1018 987        
6 E 1018 987        

Unscaled Zero Point Vibrational Energy (zpe) 8233.1 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 7986.9 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/aug-cc-pVDZ
ABC
5.11359 0.43282 0.43282

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

Point Group is C3v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability