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All results from a given calculation for CHFCHClz ((Z)-1-Chloro-2-fluoroethene)

using model chemistry: wB97X-D/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/6-31G**
 hartrees
Energy at 0K-637.343910
Energy at 298.15K-637.346191
HF Energy-637.343910
Nuclear repulsion energy 
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 wB97X-D/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3284 3284 9.09      
2 A' 3244 3244 3.94      
3 A' 1776 1776 61.54      
4 A' 1383 1383 27.62      
5 A' 1287 1287 34.26      
6 A' 1117 1117 85.81      
7 A' 829 829 18.33      
8 A' 670 670 23.68      
9 A' 198 198 1.25      
10 A" 923 923 0.08      
11 A" 764 764 42.23      
12 A" 466 466 8.24      

Unscaled Zero Point Vibrational Energy (zpe) 7969.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7969.7 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 wB97X-D/6-31G**
ABC
0.55389 0.12289 0.10058

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.867 0.000
C2 1.248 0.422 0.000
Cl3 -1.380 -0.172 0.000
F4 1.565 -0.869 0.000
H5 -0.211 1.927 0.000
H6 2.105 1.087 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.32471.72812.33721.08132.1162
C21.32472.69461.32922.09651.0846
Cl31.72812.69463.02692.40343.7057
F42.33721.32923.02693.31282.0284
H51.08132.09652.40343.31282.4641
H62.11621.08463.70572.02842.4641

picture of (Z)-1-Chloro-2-fluoroethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 123.451 C1 C2 H6 122.577
C2 C1 Cl3 123.390 C2 C1 H5 120.907
Cl3 C1 H5 115.703 F4 C2 H6 113.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.312      
2 C 0.233      
3 Cl 0.005      
4 F -0.255      
5 H 0.184      
6 H 0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.159 1.993 0.000 2.305
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.765 2.234 0.000
y 2.234 -26.658 0.000
z 0.000 0.000 -30.017
Traceless
 xyz
x 0.573 2.234 0.000
y 2.234 2.233 0.000
z 0.000 0.000 -2.805
Polar
3z2-r2-5.611
x2-y2-1.107
xy2.234
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.783 0.372 0.000
y 0.372 4.297 0.000
z 0.000 0.000 2.218


<r2> (average value of r2) Å2
<r2> 103.613
(<r2>)1/2 10.179