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

using model chemistry: MP4/cc-pV(D+d)Z

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/cc-pV(D+d)Z
 hartrees
Energy at 0K-499.445853
Energy at 298.15K 
HF Energy-499.119043
Nuclear repulsion energy51.060103
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/cc-pV(D+d)Z
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 3083 3083        
2 A1 1384 1384        
3 A1 756 756        
4 E 3195 3195        
4 E 3195 3195        
5 E 1478 1478        
5 E 1478 1478        
6 E 1029 1029        
6 E 1029 1029        

Unscaled Zero Point Vibrational Energy (zpe) 8314.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8314.4 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 MP4/cc-pV(D+d)Z
ABC
5.13502 0.44077 0.44077

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(D+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.127
Cl2 0.000 0.000 0.660
H3 0.000 1.042 -1.484
H4 0.902 -0.521 -1.484
H5 -0.902 -0.521 -1.484

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4 H5
C11.78671.10151.10151.1015
Cl21.78672.38352.38352.3835
H31.10152.38351.80481.8048
H41.10152.38351.80481.8048
H51.10152.38351.80481.8048

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 108.910 Cl2 C1 H4 108.910
Cl2 C1 H5 108.910 H3 C1 H4 110.027
H3 C1 H5 110.027 H4 C1 H5 110.027
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability