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: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-995.917987
Energy at 298.15K-995.920272
HF Energy-995.917987
Nuclear repulsion energy191.164004
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 HF/Def2TZVPP
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 3317 3006 0.62      
2 A1 1817 1647 72.38      
3 A1 1524 1382 0.04      
4 A1 647 587 17.55      
5 A1 320 290 0.03      
6 A2 777 705 0.00      
7 B1 1057 958 47.70      
8 B1 521 472 5.83      
9 B2 3412 3092 0.01      
10 B2 1210 1097 91.89      
11 B2 867 786 84.86      
12 B2 407 369 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 7937.5 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 7194.5 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 HF/Def2TZVPP
ABC
0.25374 0.11385 0.07859

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.701
C2 0.000 0.000 0.405
H3 0.000 0.928 2.227
H4 0.000 -0.928 2.227
Cl5 0.000 1.459 -0.503
Cl6 0.000 -1.459 -0.503

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.29561.06671.06672.64262.6426
C21.29562.04442.04441.71811.7181
H31.06672.04441.85592.78073.6258
H41.06672.04441.85593.62582.7807
Cl52.64261.71812.78073.62582.9173
Cl62.64261.71813.62582.78072.9173

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 121.900 C1 C2 Cl6 121.900
C2 C1 H3 119.547 C2 C1 H4 119.547
H3 C1 H4 120.905 Cl5 C2 Cl6 116.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.123      
2 C 0.055      
3 H 0.090      
4 H 0.090      
5 Cl -0.056      
6 Cl -0.056      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.562 1.562
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.724 0.000 0.000
y 0.000 -36.763 0.000
z 0.000 0.000 -33.818
Traceless
 xyz
x -3.433 0.000 0.000
y 0.000 -0.493 0.000
z 0.000 0.000 3.926
Polar
3z2-r27.852
x2-y2-1.960
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.423 0.000 0.000
y 0.000 7.643 0.000
z 0.000 0.000 8.454


<r2> (average value of r2) Å2
<r2> 133.845
(<r2>)1/2 11.569