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All results from a given calculation for CHClCHCl (Ethene, 1,2-dichloro-, (Z)-)

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G4
 hartrees
Energy at 0K-997.496562
Energy at 298.15K-997.491309
HF Energy-997.790964
Nuclear repulsion energy184.100748
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 B3LYP/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 3231 3118 1.41      
2 A1 1659 1601 32.90      
3 A1 1210 1168 0.09      
4 A1 711 686 21.14      
5 A1 165 160 0.29      
6 A2 904 872 0.00      
7 A2 420 405 0.00      
8 B1 718 693 44.33      
9 B2 3210 3097 14.01      
10 B2 1310 1265 28.10      
11 B2 850 820 79.89      
12 B2 574 554 6.79      

Unscaled Zero Point Vibrational Energy (zpe) 7480.4 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 7218.6 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 B3LYP/6-31G(2df,p)
ABC
0.39011 0.08157 0.06746

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.664 0.959
C2 0.000 -0.664 0.959
H3 0.000 1.217 1.890
H4 0.000 -1.217 1.890
Cl5 0.000 1.662 -0.450
Cl6 0.000 -1.662 -0.450

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32831.08252.09881.72642.7194
C21.32832.09881.08252.71941.7264
H31.08252.09882.43392.38173.7096
H42.09881.08252.43393.70962.3817
Cl51.72642.71942.38173.70963.3233
Cl62.71941.72643.70962.38173.3233

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 120.619 C1 C2 Cl6 125.522
C2 C1 H3 120.619 C2 C1 Cl5 125.522
H3 C1 Cl5 113.859 H4 C2 Cl6 113.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.058      
2 C -0.058      
3 H 0.157      
4 H 0.157      
5 Cl -0.099      
6 Cl -0.099      


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 1.976 1.976
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 149.526
(<r2>)1/2 12.228