return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: B1B95/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/cc-pVTZ
 hartrees
Energy at 0K-958.545051
Energy at 298.15K-958.544527
Nuclear repulsion energy117.724145
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 B1B95/cc-pVTZ
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 744 713 31.79      
2 A1 337 323 0.35      
3 B2 775 742 371.64      

Unscaled Zero Point Vibrational Energy (zpe) 928.3 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 888.5 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 B1B95/cc-pVTZ
ABC
1.66087 0.12365 0.11508

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.846
Cl2 0.000 1.396 -0.149
Cl3 0.000 -1.396 -0.149

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.71471.7147
Cl21.71472.7924
Cl31.71472.7924

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.023
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.093      
2 Cl 0.046      
3 Cl 0.046      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.126 1.126
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D ÅAn error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.