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

using model chemistry: QCISD(T)/6-311G*

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(T)/6-311G*
 hartrees
Energy at 0K-636.501207
Energy at 298.15K-636.503433
HF Energy-635.844345
Nuclear repulsion energy144.480657
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(T)/6-311G*
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' 3233 3113        
2 A' 3203 3084        
3 A' 1705 1642        
4 A' 1370 1319        
5 A' 1267 1220        
6 A' 1086 1045        
7 A' 820 789        
8 A' 661 636        
9 A' 199 191        
10 A" 848 817        
11 A" 746 718        
12 A" 442 426        

Unscaled Zero Point Vibrational Energy (zpe) 7789.6 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 7499.9 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(T)/6-311G*
ABC
0.54776 0.12187 0.09969

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.872 0.000
C2 1.258 0.417 0.000
Cl3 -1.386 -0.164 0.000
F4 1.566 -0.885 0.000
H5 -0.207 1.937 0.000
H6 2.126 1.072 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.33761.73042.35401.08472.1354
C21.33762.70681.33802.11081.0876
Cl31.73042.70683.03912.40933.7231
F42.35401.33803.03913.33292.0354
H51.08472.11082.40933.33292.4880
H62.13541.08763.72312.03542.4880

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 123.073
C2 C1 Cl3 123.321 C2 C1 H5 120.882
Cl3 C1 H5 115.797 F4 C2 H6 113.693
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability