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All results from a given calculation for C2H2ClF (1-chloro-1-fluoroethylene)

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-635.847195
Energy at 298.15K-635.849693
HF Energy-635.847195
Nuclear repulsion energy150.600553
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' 3445 3116 0.65      
2 A' 3343 3023 1.59      
3 A' 1881 1701 192.29      
4 A' 1537 1390 7.81      
5 A' 1325 1198 225.09      
6 A' 1057 956 51.91      
7 A' 754 682 57.35      
8 A' 469 424 1.99      
9 A' 402 364 0.06      
10 A" 1004 908 76.94      
11 A" 804 727 0.73      
12 A" 588 532 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 8305.0 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 7511.1 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
0.36550 0.17112 0.11655

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 0.458 0.000
C2 -0.997 1.300 0.000
F3 1.255 0.833 0.000
Cl4 -0.147 -1.256 0.000
H5 -0.797 2.355 0.000
H6 -2.010 0.955 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.30531.30971.72032.05772.0704
C21.30532.29942.69411.07321.0704
F31.30972.29942.51632.55433.2668
Cl41.72032.69412.51633.66902.8910
H52.05771.07322.55433.66901.8523
H62.07041.07043.26682.89101.8523

picture of 1-chloro-1-fluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 119.480 C1 C2 H6 120.951
C2 C1 F3 123.126 C2 C1 Cl4 125.297
F3 C1 Cl4 111.577 H5 C2 H6 119.569
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 0.287      
2 C -0.488      
3 F -0.257      
4 Cl -0.068      
5 H 0.263      
6 H 0.263      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.400 0.894 0.000 1.661
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.389 -1.556 0.000
y -1.556 -27.645 0.000
z 0.000 0.000 -30.930
Traceless
 xyz
x -0.102 -1.556 0.000
y -1.556 2.514 0.000
z 0.000 0.000 -2.413
Polar
3z2-r2-4.826
x2-y2-1.744
xy-1.556
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.456 -1.005 0.000
y -1.005 6.435 0.000
z 0.000 0.000 2.300


<r2> (average value of r2) Å2
<r2> 94.425
(<r2>)1/2 9.717