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All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: SVWN/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-955.855749
Energy at 298.15K-955.855188
HF Energy-955.855749
Nuclear repulsion energy116.713814
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/6-31+G**
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 721 710 40.30      
2 A1 327 322 0.43      
3 B2 749 738 383.80      

Unscaled Zero Point Vibrational Energy (zpe) 898.5 cm-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 885.1 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/6-31+G**
ABC
1.64761 0.12129 0.11298

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.850
Cl2 0.000 1.410 -0.150
Cl3 0.000 -1.410 -0.150

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.72801.7280
Cl21.72802.8194
Cl31.72802.8194

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability