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 CHClCHCl (Ethene, 1,2-dichloro-, (Z)-)

using model chemistry: HF/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-41.474563
Energy at 298.15K-41.476790
Nuclear repulsion energy53.284028
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/CEP-31G*
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 3446 3095 14.16      
2 A1 1839 1651 41.56      
3 A1 1304 1171 0.08      
4 A1 775 696 29.05      
5 A1 178 160 0.46      
6 A2 1009 906 0.00      
7 A2 437 392 0.00      
8 B1 794 713 79.41      
9 B2 3412 3064 9.86      
10 B2 1421 1276 48.41      
11 B2 926 832 101.86      
12 B2 600 539 6.11      

Unscaled Zero Point Vibrational Energy (zpe) 8069.9 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 7246.8 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 HF/CEP-31G*
ABC
0.38603 0.08099 0.06694

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.671 0.749
C2 0.000 -0.671 0.749
H3 0.000 1.216 1.679
H4 0.000 -1.216 1.679
Cl5 0.000 1.667 -0.668
Cl6 0.000 -1.667 -0.668

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.34121.07792.10321.73262.7338
C21.34122.10321.07792.73381.7326
H31.07792.10322.43182.39013.7176
H42.10321.07792.43183.71762.3901
Cl51.73262.73382.39013.71763.3342
Cl62.73381.73263.71762.39013.3342

picture of Ethene, 1,2-dichloro-, (Z)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 120.391 C1 C2 Cl6 125.110
C2 C1 H3 120.391 C2 C1 Cl5 125.110
H3 C1 Cl5 114.498 H4 C2 Cl6 114.498
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.147      
2 C -0.147      
3 H 0.249      
4 H 0.249      
5 Cl -0.102      
6 Cl -0.102      


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 2.385 2.385
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.658 0.000 0.000
y 0.000 -36.889 0.000
z 0.000 0.000 -32.015
Traceless
 xyz
x -3.206 0.000 0.000
y 0.000 -2.052 0.000
z 0.000 0.000 5.258
Polar
3z2-r210.516
x2-y2-0.769
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.647 0.000 0.000
y 0.000 8.424 0.000
z 0.000 0.000 5.926


<r2> (average value of r2) Å2
<r2> 84.027
(<r2>)1/2 9.167