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All results from a given calculation for CH2CCl2 (Ethene, 1,1-dichloro-)

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-996.376664
Energy at 298.15K-996.378776
HF Energy-995.825267
Nuclear repulsion energy189.411331
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 CCD/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 3219 3047 1.13      
2 A1 1720 1628 48.84      
3 A1 1449 1372 0.04      
4 A1 625 592 13.25      
5 A1 311 294 0.16      
6 A2 711 673 0.00      
7 B1 907 859 51.47      
8 B1 474 449 2.74      
9 B2 3315 3138 0.05      
10 B2 1151 1090 97.56      
11 B2 838 793 62.81      
12 B2 386 366 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 7552.6 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 7148.5 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 CCD/6-31G*
ABC
0.24847 0.11198 0.07719

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.729
C2 0.000 0.000 0.401
H3 0.000 0.938 2.264
H4 0.000 -0.938 2.264
Cl5 0.000 1.471 -0.509
Cl6 0.000 -1.471 -0.509

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32751.07991.07992.67792.6779
C21.32752.08562.08561.72971.7297
H31.07992.08561.87592.82393.6731
H41.07992.08561.87593.67312.8239
Cl52.67791.72972.82393.67312.9413
Cl62.67791.72973.67312.82392.9413

picture of Ethene, 1,1-dichloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 121.761 C1 C2 Cl6 121.761
C2 C1 H3 119.711 C2 C1 H4 119.711
H3 C1 H4 120.579 Cl5 C2 Cl6 116.478
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability