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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-636.740784
Energy at 298.15K-636.735860
HF Energy-635.775767
Nuclear repulsion energy150.385964
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 CBS-Q
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3462 3462 0.13      
2 A' 3359 3359 2.63      
3 A' 1899 1899 176.78      
4 A' 1536 1536 6.31      
5 A' 1327 1327 217.23      
6 A' 1052 1052 47.00      
7 A' 757 757 54.95      
8 A' 467 467 2.08      
9 A' 400 400 0.14      
10 A" 1003 1003 69.14      
11 A" 805 805 0.83      
12 A" 591 591 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8329.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8329.7 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 CBS-Q
ABC
0.35265 0.16882 0.11417

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.457 0.000
C2 -0.994 1.309 0.000
F3 1.260 0.826 0.000
Cl4 -0.152 -1.257 0.000
H5 -0.785 2.365 0.000
H6 -2.012 0.970 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.30911.31271.72072.06302.0766
C21.30912.30462.70081.07591.0733
F31.31272.30462.51642.55903.2750
Cl41.72072.70082.51643.67672.9022
H52.06301.07592.55903.67671.8572
H62.07661.07333.27502.90221.8572

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 119.443 C1 C2 H6 120.986
C2 C1 F3 123.046 C2 C1 Cl4 125.557
F3 C1 Cl4 111.398 H5 C2 H6 119.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability