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

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-996.431844
Energy at 298.15K-996.433931
HF Energy-995.874201
Nuclear repulsion energy188.899281
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-pVDZ
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 3227 3067 2.66      
2 A1 1663 1581 68.05      
3 A1 1402 1332 0.21      
4 A1 617 586 14.39      
5 A1 305 290 0.07      
6 A2 701 667 0.00      
7 B1 865 822 44.39      
8 B1 471 448 3.19      
9 B2 3346 3180 0.41      
10 B2 1114 1059 102.35      
11 B2 822 782 69.79      
12 B2 377 358 0.56      

Unscaled Zero Point Vibrational Energy (zpe) 7455.4 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 7085.6 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-pVDZ
ABC
0.24659 0.11155 0.07681

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.758
C2 0.000 0.000 0.415
H3 0.000 0.945 2.303
H4 0.000 -0.945 2.303
Cl5 0.000 1.461 -0.519
Cl6 0.000 -1.461 -0.519

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.34371.09071.09072.70572.7057
C21.34372.11142.11141.73391.7339
H31.09072.11141.89032.86843.7083
H41.09072.11141.89033.70832.8684
Cl52.70571.73392.86843.70832.9223
Cl62.70571.73393.70832.86842.9223

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 122.575 C1 C2 Cl6 122.575
C2 C1 H3 119.940 C2 C1 H4 119.940
H3 C1 H4 120.120 Cl5 C2 Cl6 114.850
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability