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

using model chemistry: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-499.439094
Energy at 298.15K-499.442068
HF Energy-499.125523
Nuclear repulsion energy51.107171
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 MP4/6-311G*
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 3072 2946        
2 A1 1435 1376        
3 A1 753 722        
4 E 3176 3046        
4 E 3176 3046        
5 E 1503 1441        
5 E 1503 1441        
6 E 1061 1018        
6 E 1061 1017        

Unscaled Zero Point Vibrational Energy (zpe) 8369.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8026.7 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 MP4/6-311G*
ABC
5.22300 0.43990 0.43990

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.131
Cl2 0.000 0.000 0.660
H3 0.000 1.033 -1.481
H4 0.895 -0.517 -1.481
H5 -0.895 -0.517 -1.481

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4 H5
C11.79091.09101.09101.0910
Cl21.79092.37762.37762.3776
H31.09102.37761.78961.7896
H41.09102.37761.78961.7896
H51.09102.37761.78961.7896

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 108.737 Cl2 C1 H4 108.737
Cl2 C1 H5 108.737 H3 C1 H4 110.195
H3 C1 H5 110.195 H4 C1 H5 110.195
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability