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

using model chemistry: CCSD(T)=FULL/cc-pVTZ

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(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-636.776979
Energy at 298.15K-636.779252
HF Energy-635.885081
Nuclear repulsion energy145.476413
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(T)=FULL/cc-pVTZ
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' 3275 3137        
2 A' 3235 3100        
3 A' 1724 1651        
4 A' 1378 1320        
5 A' 1275 1221        
6 A' 1093 1047        
7 A' 821 787        
8 A' 665 637        
9 A' 197 189        
10 A" 893 855        
11 A" 768 736        
12 A" 455 436        

Unscaled Zero Point Vibrational Energy (zpe) 7888.8 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 7557.4 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(T)=FULL/cc-pVTZ
ABC
0.55399 0.12368 0.10111

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.867 0.000
C2 1.249 0.419 0.000
Cl3 -1.376 -0.167 0.000
F4 1.555 -0.876 0.000
H5 -0.199 1.921 0.000
H6 2.103 1.073 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.32691.72122.33581.07232.1134
C21.32692.68981.33052.08611.0757
Cl31.72122.68983.01632.39623.6938
F42.33581.33053.01633.30112.0238
H51.07232.08612.39623.30112.4538
H62.11341.07573.69382.02382.4538

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 122.863
C2 C1 Cl3 123.367 C2 C1 H5 120.435
Cl3 C1 H5 116.199 F4 C2 H6 114.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability