return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3Cl (Methyl chloride)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-499.671624
Energy at 298.15K-499.674598
HF Energy-499.140347
Nuclear repulsion energy51.436400
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/6-311+G(3df,2p)
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 3090 3090        
2 A1 1402 1402        
3 A1 759 759        
4 E 3189 3189        
4 E 3189 3189        
5 E 1506 1506        
5 E 1505 1505        
6 E 1045 1045        
6 E 1045 1045        

Unscaled Zero Point Vibrational Energy (zpe) 8364.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8364.4 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/6-311+G(3df,2p)
ABC
5.26730 0.44591 0.44591

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is C3v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability