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

using model chemistry: M06-2X/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 M06-2X/6-311G**
 hartrees
Energy at 0K-637.394736
Energy at 298.15K-637.397036
HF Energy-637.394736
Nuclear repulsion energy145.740030
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 M06-2X/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' 3265 3265 5.51      
2 A' 3240 3240 7.85      
3 A' 1763 1763 64.23      
4 A' 1368 1368 26.20      
5 A' 1274 1274 40.74      
6 A' 1108 1108 96.56      
7 A' 821 821 19.48      
8 A' 670 670 24.33      
9 A' 198 198 1.64      
10 A" 942 942 0.03      
11 A" 791 791 52.72      
12 A" 462 462 10.84      

Unscaled Zero Point Vibrational Energy (zpe) 7949.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7949.9 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 M06-2X/6-311G**
ABC
0.55003 0.12510 0.10192

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.872 0.000
C2 1.244 0.429 0.000
Cl3 -1.369 -0.178 0.000
F4 1.547 -0.866 0.000
H5 -0.220 1.928 0.000
H6 2.106 1.082 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.32041.72482.32621.07862.1165
C21.32042.68191.32932.09541.0821
Cl31.72482.68192.99562.39823.6962
F42.32621.32932.99563.30542.0268
H51.07862.09542.39823.30542.4750
H62.11651.08213.69622.02682.4750

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 122.790 C1 C2 H6 123.209
C2 C1 Cl3 122.908 C2 C1 H5 121.399
Cl3 C1 H5 115.693 F4 C2 H6 114.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.328      
2 C 0.207      
3 Cl -0.012      
4 F -0.207      
5 H 0.195      
6 H 0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.084 2.133 0.000 2.392
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.398 2.497 0.000
y 2.497 -27.437 0.000
z 0.000 0.000 -30.858
Traceless
 xyz
x 0.750 2.497 0.000
y 2.497 2.191 0.000
z 0.000 0.000 -2.941
Polar
3z2-r2-5.882
x2-y2-0.961
xy2.497
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.965 0.551 0.000
y 0.551 4.373 0.000
z 0.000 0.000 2.386


<r2> (average value of r2) Å2
<r2> 103.027
(<r2>)1/2 10.150