return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/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 QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-996.684352
Energy at 298.15K-996.686446
HF Energy-995.931416
Nuclear repulsion energy189.932473
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/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 3192 3072 1.26      
2 A1 1687 1624 56.97      
3 A1 1418 1365 0.04      
4 A1 614 591 12.38      
5 A1 300 289 0.04      
6 A2 709 682 0.00      
7 B1 908 874 40.70      
8 B1 466 448 4.91      
9 B2 3291 3168 0.10      
10 B2 1125 1083 82.05      
11 B2 815 784 70.61      
12 B2 374 360 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 7449.8 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 7169.7 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/aug-cc-pVTZ
ABC
0.24924 0.11276 0.07764

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.726
C2 0.000 0.000 0.401
H3 0.000 0.934 2.254
H4 0.000 -0.934 2.254
Cl5 0.000 1.469 -0.508
Cl6 0.000 -1.469 -0.508

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32511.07261.07262.67412.6741
C21.32512.07482.07481.72761.7276
H31.07262.07481.86762.81373.6610
H41.07262.07481.86763.66102.8137
Cl52.67411.72762.81373.66102.9376
Cl62.67411.72763.66102.81372.9376

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 121.767 C1 C2 Cl6 121.767
C2 C1 H3 119.475 C2 C1 H4 119.475
H3 C1 H4 121.049 Cl5 C2 Cl6 116.466
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability