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

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G*
 hartrees
Energy at 0K-636.503250
Energy at 298.15K-636.505506
HF Energy-635.845166
Nuclear repulsion energy148.587924
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)/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' 3281 3158        
2 A' 3174 3055        
3 A' 1705 1641        
4 A' 1422 1369        
5 A' 1224 1178        
6 A' 973 937        
7 A' 703 677        
8 A' 434 417        
9 A' 373 359        
10 A" 817 786        
11 A" 719 692        
12 A" 507 488        

Unscaled Zero Point Vibrational Energy (zpe) 7665.2 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 7378.5 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)/6-311G*
ABC
0.35278 0.16746 0.11356

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.453 0.000
C2 -1.025 1.307 0.000
F3 1.272 0.856 0.000
Cl4 -0.143 -1.270 0.000
H5 -0.827 2.375 0.000
H6 -2.047 0.947 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.33411.33471.72832.09252.1059
C21.33412.34102.72341.08601.0837
F31.33472.34102.55362.59143.3207
Cl41.72832.72342.55363.70822.9225
H52.09251.08602.59143.70821.8777
H62.10591.08373.32072.92251.8777

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 119.336 C1 C2 H6 120.802
C2 C1 F3 122.604 C2 C1 Cl4 125.074
F3 C1 Cl4 112.322 H5 C2 H6 119.863
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability