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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-636.491508
Energy at 298.15K-636.493840
HF Energy-635.850030
Nuclear repulsion energy149.239257
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 CCD/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' 3325 3175 0.06      
2 A' 3217 3073 2.89      
3 A' 1755 1676 129.35      
4 A' 1437 1372 4.92      
5 A' 1246 1190 195.00      
6 A' 984 939 33.40      
7 A' 720 688 42.12      
8 A' 442 422 2.36      
9 A' 380 363 0.06      
10 A" 866 827 61.08      
11 A" 738 704 0.34      
12 A" 529 505 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 7818.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7467.4 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 CCD/6-311G**
ABC
0.35627 0.16885 0.11456

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.452 0.000
C2 -1.018 1.302 0.000
F3 1.267 0.851 0.000
Cl4 -0.144 -1.264 0.000
H5 -0.817 2.367 0.000
H6 -2.037 0.943 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32641.32861.72222.08182.0955
C21.32642.32952.71141.08301.0805
F31.32862.32952.54262.57753.3057
Cl41.72222.71142.54263.69282.9083
H52.08181.08302.57753.69281.8744
H62.09551.08053.30572.90831.8744

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 119.201 C1 C2 H6 120.717
C2 C1 F3 122.654 C2 C1 Cl4 125.088
F3 C1 Cl4 112.259 H5 C2 H6 120.082
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability