return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-636.533712
Energy at 298.15K-636.536004
HF Energy-635.796768
Nuclear repulsion energy145.534937
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 QCISD/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' 3298 3125 7.73      
2 A' 3254 3083 4.14      
3 A' 1762 1669 52.34      
4 A' 1390 1317 23.49      
5 A' 1288 1221 34.28      
6 A' 1109 1050 67.04      
7 A' 832 789 15.22      
8 A' 672 637 19.56      
9 A' 199 188 1.37      
10 A" 914 866 0.13      
11 A" 781 740 32.50      
12 A" 462 438 6.80      

Unscaled Zero Point Vibrational Energy (zpe) 7981.1 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7561.2 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 QCISD/6-31G(2df,p)
ABC
0.55105 0.12433 0.10145

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.873 0.000
C2 1.247 0.420 0.000
Cl3 -1.373 -0.173 0.000
F4 1.551 -0.870 0.000
H5 -0.210 1.932 0.000
H6 2.110 1.074 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.32641.72622.33321.07892.1194
C21.32642.68601.32562.09901.0828
Cl31.72622.68603.00582.40443.6994
F42.33321.32563.00583.30892.0226
H51.07892.09902.40443.30892.4734
H62.11941.08283.69942.02262.4734

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 123.234 C1 C2 H6 122.900
C2 C1 Cl3 122.727 C2 C1 H5 121.196
Cl3 C1 H5 116.077 F4 C2 H6 113.865
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability