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

using model chemistry: HF/6-311G*

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/6-311G*
 hartrees
Energy at 0K-635.846485
Energy at 298.15K-635.848925
HF Energy-635.846485
Nuclear repulsion energy146.103621
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/6-311G*
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' 3429 3101 12.78      
2 A' 3401 3076 3.43      
3 A' 1893 1712 81.07      
4 A' 1489 1347 36.07      
5 A' 1375 1243 44.97      
6 A' 1174 1062 130.87      
7 A' 872 789 19.44      
8 A' 706 639 33.76      
9 A' 216 195 1.96      
10 A" 1039 940 0.08      
11 A" 852 771 48.89      
12 A" 503 455 13.38      

Unscaled Zero Point Vibrational Energy (zpe) 8474.2 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 7664.1 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/6-311G*
ABC
0.56776 0.12352 0.10145

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.857 0.000
C2 1.236 0.430 0.000
Cl3 -1.377 -0.186 0.000
F4 1.570 -0.840 0.000
H5 -0.221 1.903 0.000
H6 2.080 1.092 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.30781.72722.31181.06932.0928
C21.30782.68501.31322.07161.0718
Cl31.72722.68503.01922.38763.6852
F42.31181.31323.01923.27571.9974
H51.06932.07162.38763.27572.4391
H62.09281.07183.68521.99742.4391

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 123.780 C1 C2 H6 122.855
C2 C1 Cl3 123.836 C2 C1 H5 120.944
Cl3 C1 H5 115.220 F4 C2 H6 113.365
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.386      
2 C 0.181      
3 Cl -0.051      
4 F -0.267      
5 H 0.281      
6 H 0.242      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.211 2.368 0.000 2.660
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.698 2.689 0.000
y 2.689 -27.570 0.000
z 0.000 0.000 -30.958
Traceless
 xyz
x 0.566 2.689 0.000
y 2.689 2.258 0.000
z 0.000 0.000 -2.824
Polar
3z2-r2-5.648
x2-y2-1.128
xy2.689
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.741 0.452 0.000
y 0.452 4.066 0.000
z 0.000 0.000 2.276


<r2> (average value of r2) Å2
<r2> 103.400
(<r2>)1/2 10.169