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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-996.503789
Energy at 298.15K-996.505893
HF Energy-995.844230
Nuclear repulsion energy190.397386
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 MP2/6-31G(2df,p)
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 3236 3056 5.27      
2 A1 1662 1570 56.51      
3 A1 1416 1337 0.00      
4 A1 625 590 13.03      
5 A1 304 287 0.08      
6 A2 714 675 0.00      
7 B1 894 844 43.97      
8 B1 477 450 2.32      
9 B2 3349 3163 1.54      
10 B2 1119 1057 101.79      
11 B2 829 783 72.28      
12 B2 376 355 0.70      

Unscaled Zero Point Vibrational Energy (zpe) 7500.6 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7084.3 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 MP2/6-31G(2df,p)
ABC
0.24950 0.11362 0.07807

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

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 0.398
H3 0.000 0.937 2.257
H4 0.000 -0.937 2.257
Cl5 0.000 1.464 -0.508
Cl6 0.000 -1.464 -0.508

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.33141.07591.07592.67352.6735
C21.33142.08252.08251.72121.7212
H31.07592.08251.87452.81523.6623
H41.07592.08251.87453.66232.8152
Cl52.67351.72122.81523.66232.9270
Cl62.67351.72123.66232.81522.9270

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 121.759 C1 C2 Cl6 121.759
C2 C1 H3 119.405 C2 C1 H4 119.405
H3 C1 H4 121.190 Cl5 C2 Cl6 116.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability