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

using model chemistry: HF/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 HF/6-31G**
 hartrees
Energy at 0K-635.782044
Energy at 298.15K-635.784491
HF Energy-635.782044
Nuclear repulsion energy146.150329
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/6-31G**
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' 3434 3099 10.29      
2 A' 3405 3074 4.07      
3 A' 1910 1724 72.63      
4 A' 1495 1349 33.48      
5 A' 1377 1243 42.11      
6 A' 1184 1068 110.63      
7 A' 880 794 19.31      
8 A' 711 642 30.86      
9 A' 217 196 1.89      
10 A" 1049 946 0.51      
11 A" 861 777 39.71      
12 A" 502 453 10.84      

Unscaled Zero Point Vibrational Energy (zpe) 8511.8 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 7682.7 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 HF/6-31G**
ABC
0.56327 0.12427 0.10181

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.860 0.000
C2 1.237 0.431 0.000
Cl3 -1.373 -0.183 0.000
F4 1.562 -0.847 0.000
H5 -0.217 1.907 0.000
H6 2.082 1.090 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.30901.72422.31361.07012.0951
C21.30902.68101.31842.07241.0722
Cl31.72422.68103.00922.38903.6825
F42.31361.31843.00923.27922.0054
H51.07012.07242.38903.27922.4408
H62.09511.07223.68252.00542.4408

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 123.418 C1 C2 H6 122.944
C2 C1 Cl3 123.651 C2 C1 H5 120.844
Cl3 C1 H5 115.505 F4 C2 H6 113.638
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.330      
2 C 0.327      
3 Cl -0.002      
4 F -0.344      
5 H 0.193      
6 H 0.157      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.236 2.314 0.000 2.623
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.311 2.589 0.000
y 2.589 -27.124 0.000
z 0.000 0.000 -30.406
Traceless
 xyz
x 0.454 2.589 0.000
y 2.589 2.234 0.000
z 0.000 0.000 -2.688
Polar
3z2-r2-5.376
x2-y2-1.187
xy2.589
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.627 0.320 0.000
y 0.320 4.050 0.000
z 0.000 0.000 2.173


<r2> (average value of r2) Å2
<r2> 102.842
(<r2>)1/2 10.141