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

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-996.599505
Energy at 298.15K-996.601639
HF Energy-995.844617
Nuclear repulsion energy190.598292
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=FULL/6-31G(2df,p)
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 3236 3047 2.48      
2 A1 1708 1608 48.08      
3 A1 1438 1354 0.07      
4 A1 627 591 13.25      
5 A1 305 288 0.10      
6 A2 723 681 0.00      
7 B1 931 877 40.01      
8 B1 479 451 2.50      
9 B2 3338 3143 0.33      
10 B2 1142 1076 91.96      
11 B2 841 792 65.90      
12 B2 381 359 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 7575.2 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 7132.8 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=FULL/6-31G(2df,p)
ABC
0.25077 0.11364 0.07820

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.721
C2 0.000 0.000 0.399
H3 0.000 0.934 2.251
H4 0.000 -0.934 2.251
Cl5 0.000 1.464 -0.506
Cl6 0.000 -1.464 -0.506

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32191.07431.07432.66512.6651
C21.32192.07462.07461.72111.7211
H31.07432.07461.86832.80803.6544
H41.07432.07461.86833.65442.8080
Cl52.66511.72112.80803.65442.9277
Cl62.66511.72113.65442.80802.9277

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 121.733 C1 C2 Cl6 121.733
C2 C1 H3 119.588 C2 C1 H4 119.588
H3 C1 H4 120.823 Cl5 C2 Cl6 116.534
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability