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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-636.019833
Energy at 298.15K-636.022092
HF Energy-635.695041
Nuclear repulsion energy141.443832
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 CID/6-31G
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' 3348 3131 5.54      
2 A' 3310 3096 2.90      
3 A' 1789 1673 26.86      
4 A' 1411 1320 21.11      
5 A' 1294 1210 9.35      
6 A' 1070 1000 72.85      
7 A' 783 732 11.85      
8 A' 632 591 24.52      
9 A' 200 187 2.31      
10 A" 968 905 1.87      
11 A" 803 751 49.40      
12 A" 453 424 10.01      

Unscaled Zero Point Vibrational Energy (zpe) 8030.2 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 7509.8 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 CID/6-31G
ABC
0.51393 0.11794 0.09593

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.901 0.000
C2 1.263 0.492 0.000
Cl3 -1.409 -0.222 0.000
F4 1.614 -0.853 0.000
H5 -0.268 1.946 0.000
H6 2.121 1.150 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.32721.80192.38311.07892.1353
C21.32722.76561.38982.11091.0810
Cl31.80192.76563.08792.45043.7870
F42.38311.38983.08793.37222.0653
H51.07892.11092.45043.37222.5176
H62.13531.08103.78702.06532.5176

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 122.574 C1 C2 H6 124.598
C2 C1 Cl3 123.504 C2 C1 H5 122.298
Cl3 C1 H5 114.198 F4 C2 H6 112.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability