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

using model chemistry: wB97X-D/STO-3G

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/STO-3G
 hartrees
Energy at 0K-629.978152
Energy at 298.15K-629.980207
HF Energy-629.978152
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/STO-3G
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' 3520 3520 27.40      
2 A' 3405 3405 19.61      
3 A' 1856 1856 27.25      
4 A' 1475 1475 31.50      
5 A' 1323 1323 13.05      
6 A' 1165 1165 16.27      
7 A' 856 856 16.16      
8 A' 669 669 13.10      
9 A' 184 184 0.59      
10 A" 951 951 0.09      
11 A" 767 767 19.74      
12 A" 442 442 1.62      

Unscaled Zero Point Vibrational Energy (zpe) 8306.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8306.4 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/STO-3G
ABC
0.52327 0.11760 0.09602

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.899 0.000
C2 1.266 0.444 0.000
Cl3 -1.410 -0.198 0.000
F4 1.613 -0.870 0.000
H5 -0.245 1.966 0.000
H6 2.110 1.162 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.34491.78652.39391.09512.1260
C21.34492.75161.35862.14491.1084
Cl31.78652.75163.09742.45773.7734
F42.39391.35863.09743.39062.0914
H51.09512.14492.45773.39062.4883
H62.12601.10843.77342.09142.4883

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 124.618 C1 C2 H6 119.813
C2 C1 Cl3 122.345 C2 C1 H5 122.722
Cl3 C1 H5 114.932 F4 C2 H6 115.569
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.086      
2 C 0.035      
3 Cl -0.116      
4 F -0.047      
5 H 0.115      
6 H 0.099      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.792 1.548 0.000 2.368
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.931 0.816 0.000
y 0.816 -25.005 0.000
z 0.000 0.000 -27.370
Traceless
 xyz
x -0.744 0.816 0.000
y 0.816 2.146 0.000
z 0.000 0.000 -1.402
Polar
3z2-r2-2.804
x2-y2-1.926
xy0.816
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.265 0.219 0.000
y 0.219 2.512 0.000
z 0.000 0.000 0.468


<r2> (average value of r2) Å2
<r2> 106.585
(<r2>)1/2 10.324