return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-499.389793
Energy at 298.15K-499.392767
HF Energy-499.092691
Nuclear repulsion energy51.118782
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 CCSD(T)/6-31G*
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 3099 2982        
2 A1 1443 1388        
3 A1 757 729        
4 E 3201 3080        
4 E 3201 3080        
5 E 1524 1466        
5 E 1524 1466        
6 E 1067 1026        
6 E 1066 1026        

Unscaled Zero Point Vibrational Energy (zpe) 8440.6 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 8120.7 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 CCSD(T)/6-31G*
ABC
5.21333 0.44037 0.44037

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.129
Cl2 0.000 0.000 0.660
H3 0.000 1.034 -1.481
H4 0.896 -0.517 -1.481
H5 -0.896 -0.517 -1.481

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4 H5
C11.78951.09231.09231.0923
Cl21.78952.37782.37782.3778
H31.09232.37781.79121.7912
H41.09232.37781.79121.7912
H51.09232.37781.79121.7912

picture of Methyl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 H3 108.779 Cl2 C1 H4 108.779
Cl2 C1 H5 108.779 H3 C1 H4 110.154
H3 C1 H5 110.154 H4 C1 H5 110.154
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability