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

using model chemistry: QCISD/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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-996.548419
Energy at 298.15K-996.550523
HF Energy-995.844371
Nuclear repulsion energy189.787100
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 QCISD/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 3223 3053 2.47      
2 A1 1697 1608 47.03      
3 A1 1428 1353 0.04      
4 A1 619 586 13.37      
5 A1 302 286 0.10      
6 A2 715 677 0.00      
7 B1 924 875 40.02      
8 B1 472 447 2.34      
9 B2 3325 3150 0.30      
10 B2 1131 1072 91.94      
11 B2 827 784 68.75      
12 B2 377 357 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 7519.2 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7123.7 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 QCISD/6-31G(2df,p)
ABC
0.24885 0.11259 0.07752

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.727
C2 0.000 0.000 0.401
H3 0.000 0.936 2.258
H4 0.000 -0.936 2.258
Cl5 0.000 1.469 -0.508
Cl6 0.000 -1.469 -0.508

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32641.07601.07602.67512.6751
C21.32642.07982.07981.72771.7277
H31.07602.07981.87162.81753.6657
H41.07602.07981.87163.66572.8175
Cl52.67511.72772.81753.66572.9382
Cl62.67511.72773.66572.81752.9382

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 121.752 C1 C2 Cl6 121.752
C2 C1 H3 119.571 C2 C1 H4 119.571
H3 C1 H4 120.859 Cl5 C2 Cl6 116.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability