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

using model chemistry: MP4/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-499.464138
Energy at 298.15K-499.467087
HF Energy-499.121682
Nuclear repulsion energy50.676238
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 MP4/6-31G*
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 3104 3032        
2 A1 1446 1413        
3 A1 762 744        
4 E 3209 3135        
4 E 3209 3135        
5 E 1526 1491        
5 E 1526 1491        
6 E 1068 1044        
6 E 1068 1044        

Unscaled Zero Point Vibrational Energy (zpe) 8459.1 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 8263.7 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/aug-cc-pVDZ
ABC
5.10846 0.43263 0.43263

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.143
Cl2 0.000 0.000 0.665
H3 0.000 1.045 -1.485
H4 0.905 -0.522 -1.485
H5 -0.905 -0.522 -1.485

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4 H5
C11.80831.09941.09941.0994
Cl21.80832.39102.39102.3910
H31.09942.39101.80951.8095
H41.09942.39101.80951.8095
H51.09942.39101.80951.8095

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 108.142 Cl2 C1 H4 108.142
Cl2 C1 H5 108.142 H3 C1 H4 110.767
H3 C1 H5 110.767 H4 C1 H5 110.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability