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

using model chemistry: MP4/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/cc-pVDZ
 hartrees
Energy at 0K-499.439394
Energy at 298.15K-499.442356
HF Energy-499.117286
Nuclear repulsion energy50.894506
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-pVDZ
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 3085 2983        
2 A1 1381 1336        
3 A1 752 727        
4 E 3199 3093        
4 E 3198 3093        
5 E 1478 1429        
5 E 1478 1429        
6 E 1027 993        
6 E 1027 993        

Unscaled Zero Point Vibrational Energy (zpe) 8312.7 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 8037.6 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-pVDZ
ABC
5.12520 0.43732 0.43732

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.133
Cl2 0.000 0.000 0.662
H3 0.000 1.043 -1.486
H4 0.903 -0.522 -1.486
H5 -0.903 -0.522 -1.486

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4 H5
C11.79511.10131.10131.1013
Cl21.79512.38842.38842.3884
H31.10132.38841.80661.8066
H41.10132.38841.80661.8066
H51.10132.38841.80661.8066

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 108.725 Cl2 C1 H4 108.725
Cl2 C1 H5 108.725 H3 C1 H4 110.207
H3 C1 H5 110.207 H4 C1 H5 110.207
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability