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

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-636.703805
Energy at 298.15K-636.706096
HF Energy-635.886440
Nuclear repulsion energy149.101238
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 CCSD(T)/cc-pVTZ
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' 3297 3214        
2 A' 3189 3109        
3 A' 1708 1665        
4 A' 1414 1379        
5 A' 1222 1191        
6 A' 969 944        
7 A' 702 685        
8 A' 433 422        
9 A' 369 360        
10 A" 852 830        
11 A" 727 708        
12 A" 524 510        

Unscaled Zero Point Vibrational Energy (zpe) 7702.1 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 7508.0 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 CCSD(T)/cc-pVTZ
ABC
0.35545 0.16855 0.11434

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.453 0.000
C2 -1.016 1.309 0.000
F3 1.271 0.846 0.000
Cl4 -0.147 -1.265 0.000
H5 -0.812 2.371 0.000
H6 -2.031 0.947 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32841.33031.72442.08222.0899
C21.32842.33322.71691.08051.0778
F31.33032.33322.54302.58143.3033
Cl41.72442.71692.54303.69582.9053
H52.08221.08052.58143.69581.8739
H62.08991.07783.30332.90531.8739

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 119.266 C1 C2 H6 120.227
C2 C1 F3 122.698 C2 C1 Cl4 125.235
F3 C1 Cl4 112.066 H5 C2 H6 120.507
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability