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All results from a given calculation for CHFCHClz ((Z)-1-Chloro-2-fluoroethene)

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-636.820602
Energy at 298.15K 
HF Energy-635.876501
Nuclear repulsion energy145.929302
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=FULL/6-311+G(3df,2p)
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/6-311+G(3df,2p)
ABC
0.56071 0.12410 0.10161

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.859 0.000
C2 1.245 0.414 0.000
Cl3 -1.374 -0.161 0.000
F4 1.552 -0.876 0.000
H5 -0.191 1.918 0.000
H6 2.104 1.066 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.32241.71102.32771.07672.1146
C21.32242.68171.32572.08001.0787
Cl31.71102.68173.01232.39243.6885
F42.32771.32573.01233.29342.0190
H51.07672.08002.39243.29342.4484
H62.11461.07873.68852.01902.4484

picture of (Z)-1-Chloro-2-fluoroethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 123.045 C1 C2 H6 123.134
C2 C1 Cl3 123.764 C2 C1 H5 119.866
Cl3 C1 H5 116.370 F4 C2 H6 113.822
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability