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

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-636.363568
Energy at 298.15K-636.365850
HF Energy-635.777473
Nuclear repulsion energy148.547497
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 QCISD/6-31G*
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' 3326 3167 0.06      
2 A' 3225 3072 2.30      
3 A' 1760 1676 111.43      
4 A' 1443 1374 3.24      
5 A' 1248 1188 179.76      
6 A' 981 934 31.76      
7 A' 715 681 40.01      
8 A' 435 415 2.04      
9 A' 376 358 0.15      
10 A" 856 815 64.23      
11 A" 734 699 1.03      
12 A" 518 493 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 7808.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7435.7 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 QCISD/6-31G*
ABC
0.35262 0.16746 0.11354

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.451 0.000
C2 -0.998 1.327 0.000
F3 1.289 0.831 0.000
Cl4 -0.165 -1.267 0.000
H5 -0.779 2.390 0.000
H6 -2.029 0.994 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32841.34411.72602.08902.1001
C21.32842.34092.72491.08471.0828
F31.34412.34092.55292.58943.3219
Cl41.72602.72492.55293.70772.9301
H52.08901.08472.58943.70771.8734
H62.10011.08283.32192.93011.8734

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 119.586 C1 C2 H6 120.803
C2 C1 F3 122.301 C2 C1 Cl4 125.787
F3 C1 Cl4 111.912 H5 C2 H6 119.611
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability