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 CHFCHClz ((Z)-1-Chloro-2-fluoroethene)

using model chemistry: HF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-635.790174
Energy at 298.15K-635.792614
HF Energy-635.790174
Nuclear repulsion energy145.924703
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/6-31+G**
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' 3435 3106 5.74      
2 A' 3411 3084 7.92      
3 A' 1889 1708 80.66      
4 A' 1485 1343 34.93      
5 A' 1371 1240 44.30      
6 A' 1172 1060 125.30      
7 A' 876 792 20.75      
8 A' 708 641 30.97      
9 A' 216 195 1.98      
10 A" 1045 944 0.04      
11 A" 855 773 55.57      
12 A" 500 452 10.36      

Unscaled Zero Point Vibrational Energy (zpe) 8481.5 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 7668.9 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/6-31+G**
ABC
0.56534 0.12338 0.10128

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.856 0.000
C2 1.240 0.430 0.000
Cl3 -1.378 -0.180 0.000
F4 1.568 -0.850 0.000
H5 -0.213 1.904 0.000
H6 2.086 1.087 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.31091.72362.31681.07032.0989
C21.31092.68771.32082.07031.0718
Cl31.72362.68773.02132.38773.6884
F42.31681.32083.02133.28002.0050
H51.07032.07032.38773.28002.4400
H62.09891.07183.68842.00502.4400

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 123.363 C1 C2 H6 123.180
C2 C1 Cl3 124.114 C2 C1 H5 120.446
Cl3 C1 H5 115.440 F4 C2 H6 113.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.288      
2 C 0.240      
3 Cl 0.031      
4 F -0.360      
5 H 0.203      
6 H 0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.076 2.409 0.000 2.638
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.726 2.804 0.000
y 2.804 -27.688 0.000
z 0.000 0.000 -30.979
Traceless
 xyz
x 0.608 2.804 0.000
y 2.804 2.164 0.000
z 0.000 0.000 -2.772
Polar
3z2-r2-5.544
x2-y2-1.037
xy2.804
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.176 0.233 0.000
y 0.233 4.494 0.000
z 0.000 0.000 3.323


<r2> (average value of r2) Å2
<r2> 103.581
(<r2>)1/2 10.177