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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-996.381827
Energy at 298.15K-996.383923
HF Energy-995.825092
Nuclear repulsion energy189.185688
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 QCISD/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 3210 3056 0.69      
2 A1 1706 1624 46.66      
3 A1 1445 1376 0.04      
4 A1 621 591 13.90      
5 A1 309 294 0.14      
6 A2 707 674 0.00      
7 B1 901 858 49.87      
8 B1 470 447 2.84      
9 B2 3305 3148 0.12      
10 B2 1145 1090 97.77      
11 B2 831 791 67.01      
12 B2 384 366 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 7516.5 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7157.9 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 QCISD/6-31G*
ABC
0.24775 0.11174 0.07701

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.733
C2 0.000 0.000 0.401
H3 0.000 0.938 2.268
H4 0.000 -0.938 2.268
Cl5 0.000 1.472 -0.510
Cl6 0.000 -1.472 -0.510

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.33131.08021.08022.68282.6828
C21.33132.08922.08921.73151.7315
H31.08022.08921.87632.82923.6781
H41.08022.08921.87633.67812.8292
Cl52.68281.73152.82923.67812.9444
Cl62.68281.73153.67812.82922.9444

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 121.765 C1 C2 Cl6 121.765
C2 C1 H3 119.719 C2 C1 H4 119.719
H3 C1 H4 120.562 Cl5 C2 Cl6 116.469
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability