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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-996.300298
Energy at 298.15K-996.302495
HF Energy-995.825859
Nuclear repulsion energy190.261555
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 CID/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3299 3047 1.63      
2 A1 1782 1646 54.57      
3 A1 1489 1375 0.01      
4 A1 642 593 15.39      
5 A1 318 294 0.12      
6 A2 740 683 0.00      
7 B1 971 897 53.26      
8 B1 498 460 3.42      
9 B2 3395 3136 0.00      
10 B2 1180 1090 104.65      
11 B2 859 794 67.66      
12 B2 397 367 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 7784.8 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7190.8 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 CID/6-31G*
ABC
0.25115 0.11284 0.07786

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.738
C2 0.000 0.000 0.418
H3 0.000 0.928 2.288
H4 0.000 -0.928 2.288
Cl5 0.000 1.453 -0.515
Cl6 0.000 -1.453 -0.515

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32061.07851.07852.68102.6810
C21.32062.08772.08771.72651.7265
H31.07852.08771.85602.85143.6775
H41.07852.08771.85603.67752.8514
Cl52.68101.72652.85143.67752.9060
Cl62.68101.72653.67752.85142.9060

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 122.692 C1 C2 Cl6 122.692
C2 C1 H3 120.632 C2 C1 H4 120.632
H3 C1 H4 118.737 Cl5 C2 Cl6 114.615
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability