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

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

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)/6-31+G**
 hartrees
Energy at 0K-499.417828
Energy at 298.15K-499.420802
HF Energy-499.098660
Nuclear repulsion energy51.187265
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)/6-31+G**
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 3127 3000        
2 A1 1444 1385        
3 A1 752 721        
4 E 3235 3104        
4 E 3235 3104        
5 E 1515 1454        
5 E 1515 1454        
6 E 1060 1017        
6 E 1060 1017        

Unscaled Zero Point Vibrational Energy (zpe) 8471.1 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 8128.9 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 CCSD(T)/6-31+G**
ABC
5.26357 0.44081 0.44081

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.130
Cl2 0.000 0.000 0.660
H3 0.000 1.029 -1.479
H4 0.891 -0.515 -1.479
H5 -0.891 -0.515 -1.479

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4 H5
C11.78941.08691.08691.0869
Cl21.78942.37362.37362.3736
H31.08692.37361.78261.7826
H41.08692.37361.78261.7826
H51.08692.37361.78261.7826

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 108.751 Cl2 C1 H4 108.751
Cl2 C1 H5 108.751 H3 C1 H4 110.182
H3 C1 H5 110.182 H4 C1 H5 110.182
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability