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

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-636.535403
Energy at 298.15K-636.537735
HF Energy-635.799044
Nuclear repulsion energy149.615419
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/6-31G(2df,p)
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' 3346 3164 0.50      
2 A' 3237 3060 4.38      
3 A' 1761 1665 119.84      
4 A' 1433 1354 5.10      
5 A' 1250 1182 170.47      
6 A' 990 936 27.03      
7 A' 715 676 40.39      
8 A' 439 415 1.78      
9 A' 373 353 0.13      
10 A" 883 835 53.08      
11 A" 745 704 0.29      
12 A" 544 514 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 7857.9 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 7429.6 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/6-31G(2df,p)
ABC
0.35733 0.16990 0.11515

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.457 0.000
C2 -1.023 1.296 0.000
F3 1.260 0.849 0.000
Cl4 -0.137 -1.262 0.000
H5 -0.836 2.361 0.000
H6 -2.035 0.925 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32321.31961.72422.07922.0882
C21.32322.32662.70701.08061.0780
F31.31962.32662.53092.58493.2961
Cl41.72422.70702.53093.68922.8955
H52.07921.08062.58493.68921.8702
H62.08821.07803.29612.89551.8702

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 119.414 C1 C2 H6 120.497
C2 C1 F3 123.381 C2 C1 Cl4 124.801
F3 C1 Cl4 111.818 H5 C2 H6 120.090
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability