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

using model chemistry: MP4=FULL/cc-pCVTZ

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=FULL/cc-pCVTZ
 hartrees
Energy at 0K-499.958847
Energy at 298.15K-499.961817
HF Energy-499.148973
Nuclear repulsion energy51.382091
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=FULL/cc-pCVTZ
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 1387 1387        
3 A1 752 752        
4 E 3188 3188        
4 E 3188 3188        
5 E 1496 1496        
5 E 1495 1495        
6 E 1033 1033        
6 E 1033 1033        

Unscaled Zero Point Vibrational Energy (zpe) 8327.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8327.1 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=FULL/cc-pCVTZ
ABC
5.27263 0.44468 0.44468

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pCVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.125
Cl2 0.000 0.000 0.657
H3 0.000 1.028 -1.471
H4 0.891 -0.514 -1.471
H5 -0.891 -0.514 -1.471

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4 H5
C11.78181.08501.08501.0850
Cl21.78182.36342.36342.3634
H31.08502.36341.78111.7811
H41.08502.36341.78111.7811
H51.08502.36341.78111.7811

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 108.605 Cl2 C1 H4 108.605
Cl2 C1 H5 108.605 H3 C1 H4 110.323
H3 C1 H5 110.323 H4 C1 H5 110.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability