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

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-996.727860
Energy at 298.15K-996.729993
HF Energy-995.929989
Nuclear repulsion energy190.991310
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 MP2=FULL/cc-pVTZ
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 3239 3075 2.82      
2 A1 1668 1583 70.17      
3 A1 1421 1349 0.11      
4 A1 624 593 12.87      
5 A1 305 289 0.04      
6 A2 717 681 0.00      
7 B1 919 873 48.29      
8 B1 489 464 4.38      
9 B2 3328 3159 0.67      
10 B2 1124 1067 96.40      
11 B2 822 780 72.91      
12 B2 377 358 0.79      

Unscaled Zero Point Vibrational Energy (zpe) 7515.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7135.4 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 MP2=FULL/cc-pVTZ
ABC
0.25185 0.11407 0.07851

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.722
C2 0.000 0.000 0.397
H3 0.000 0.932 2.245
H4 0.000 -0.932 2.245
Cl5 0.000 1.461 -0.506
Cl6 0.000 -1.461 -0.506

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32481.06861.06862.66402.6640
C21.32482.06962.06961.71751.7175
H31.06862.06961.86352.80133.6459
H41.06862.06961.86353.64592.8013
Cl52.66401.71752.80133.64592.9219
Cl62.66401.71753.64592.80132.9219

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 121.717 C1 C2 Cl6 121.717
C2 C1 H3 119.314 C2 C1 H4 119.314
H3 C1 H4 121.373 Cl5 C2 Cl6 116.566
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability