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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-636.388844
Energy at 298.15K-636.391142
HF Energy-635.789910
Nuclear repulsion energy148.762838
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/6-31+G**
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' 3379 3184 0.01      
2 A' 3270 3082 2.58      
3 A' 1765 1663 119.94      
4 A' 1452 1368 3.18      
5 A' 1238 1167 192.17      
6 A' 978 922 43.47      
7 A' 723 682 38.54      
8 A' 437 412 2.62      
9 A' 379 357 0.12      
10 A" 857 808 65.04      
11 A" 730 688 0.36      
12 A" 511 482 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 7860.9 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 7407.3 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/6-31+G**
ABC
0.35372 0.16793 0.11387

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 -0.977 1.344 0.000
F3 1.299 0.810 0.000
Cl4 -0.181 -1.262 0.000
H5 -0.736 2.396 0.000
H6 -2.007 1.029 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32711.34891.71862.08322.0896
C21.32712.33812.72561.07851.0769
F31.34892.33812.54712.57933.3130
Cl41.71862.72562.54713.69982.9294
H52.08321.07852.57933.69981.8666
H62.08961.07693.31302.92941.8666

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 119.628 C1 C2 H6 120.378
C2 C1 F3 121.786 C2 C1 Cl4 126.512
F3 C1 Cl4 111.702 H5 C2 H6 119.994
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability