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All results from a given calculation for CHFCHCl ((E)-1-chloro-2-fluoroethene)

using model chemistry: SVWN/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 SVWN/6-311G**
 hartrees
Energy at 0K-635.450755
Energy at 298.15K-635.452789
HF Energy-635.450755
Nuclear repulsion energy140.839623
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 SVWN/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' 3150 3117 10.49      
2 A' 3123 3091 5.85      
3 A' 1691 1673 24.75      
4 A' 1260 1247 0.09      
5 A' 1186 1174 42.08      
6 A' 1164 1152 138.33      
7 A' 883 873 55.63      
8 A' 450 445 1.82      
9 A' 263 260 5.13      
10 A" 879 870 71.42      
11 A" 782 774 16.73      
12 A" 270 267 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 7550.4 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 7471.9 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 SVWN/6-311G**
ABC
1.82750 0.08284 0.07925

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.471 0.000
C2 1.019 -0.374 0.000
Cl3 -1.624 -0.078 0.000
F4 2.270 0.072 0.000
H5 0.134 1.553 0.000
H6 0.931 -1.464 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.32331.71432.30471.09072.1474
C21.32332.65931.32842.12031.0941
Cl31.71432.65933.89692.39862.9067
F42.30471.32843.89692.59892.0383
H51.09072.12032.39862.59893.1209
H62.14741.09412.90672.03833.1209

picture of (E)-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 120.720 C1 C2 H6 125.051
C2 C1 Cl3 121.665 C2 C1 H5 122.583
Cl3 C1 H5 115.752 F4 C2 H6 114.229
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.341      
2 C 0.137      
3 Cl -0.002      
4 F -0.158      
5 H 0.210      
6 H 0.154      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.234 -0.191 0.000 0.302
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.609 -0.758 0.000
y -0.758 -26.608 0.000
z 0.000 0.000 -30.913
Traceless
 xyz
x -3.848 -0.758 0.000
y -0.758 5.153 0.000
z 0.000 0.000 -1.305
Polar
3z2-r2-2.609
x2-y2-6.001
xy-0.758
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.478 -0.266 0.000
y -0.266 4.368 0.000
z 0.000 0.000 2.431


<r2> (average value of r2) Å2
<r2> 123.964
(<r2>)1/2 11.134