return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: SVWN/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at SVWN/TZVP
 hartrees
Energy at 0K-955.915270
Energy at 298.15K-955.914704
HF Energy-955.915270
Nuclear repulsion energy116.821801
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 SVWN/TZVP
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 720 711 45.96      
2 A1 324 321 0.35      
3 B2 735 726 377.12      

Unscaled Zero Point Vibrational Energy (zpe) 889.3 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 879.1 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 SVWN/TZVP
ABC
1.63468 0.12178 0.11333

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.853
Cl2 0.000 1.407 -0.151
Cl3 0.000 -1.407 -0.151

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.72801.7280
Cl21.72802.8138
Cl31.72802.8138

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.006
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability