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

using model chemistry: CCSD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-499.432163
Energy at 298.15K-499.435142
HF Energy-499.125615
Nuclear repulsion energy51.195943
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/6-311G*
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 3088 2945        
2 A1 1444 1377        
3 A1 761 725        
4 E 3189 3040        
4 E 3188 3040        
5 E 1510 1440        
5 E 1510 1440        
6 E 1068 1018        
6 E 1068 1018        

Unscaled Zero Point Vibrational Energy (zpe) 8412.6 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 8021.4 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 CCSD/6-311G*
ABC
5.23586 0.44148 0.44148

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.128
Cl2 0.000 0.000 0.659
H3 0.000 1.032 -1.478
H4 0.894 -0.516 -1.478
H5 -0.894 -0.516 -1.478

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4 H5
C11.78761.08961.08961.0896
Cl21.78762.37352.37352.3735
H31.08962.37351.78741.7874
H41.08962.37351.78741.7874
H51.08962.37351.78741.7874

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 108.723 Cl2 C1 H4 108.723
Cl2 C1 H5 108.723 H3 C1 H4 110.209
H3 C1 H5 110.209 H4 C1 H5 110.209
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability