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

using model chemistry: CCSD/aug-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 CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-996.683322
Energy at 298.15K-996.685419
HF Energy-995.931440
Nuclear repulsion energy189.956994
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 CCSD/aug-cc-pVTZ
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 3196 3055 1.25      
2 A1 1689 1615 56.86      
3 A1 1420 1357 0.04      
4 A1 615 588 12.47      
5 A1 300 287 0.04      
6 A2 709 677 0.00      
7 B1 910 870 40.66      
8 B1 467 446 4.90      
9 B2 3295 3149 0.12      
10 B2 1127 1077 82.24      
11 B2 816 780 69.41      
12 B2 374 358 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 7458.8 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 7129.1 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 CCSD/aug-cc-pVTZ
ABC
0.24942 0.11275 0.07765

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.725
C2 0.000 0.000 0.401
H3 0.000 0.934 2.253
H4 0.000 -0.934 2.253
Cl5 0.000 1.468 -0.508
Cl6 0.000 -1.468 -0.508

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32421.07251.07252.67272.6727
C21.32422.07392.07391.72701.7270
H31.07252.07391.86732.81223.6596
H41.07252.07391.86733.65962.8122
Cl52.67271.72702.81223.65962.9368
Cl62.67271.72703.65962.81222.9368

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 121.761 C1 C2 Cl6 121.761
C2 C1 H3 119.474 C2 C1 H4 119.474
H3 C1 H4 121.053 Cl5 C2 Cl6 116.478
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability