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All results from a given calculation for C2H2ClF (1-chloro-1-fluoroethylene)

using model chemistry: CCSD/TZVP

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/TZVP
 hartrees
Energy at 0K-636.518199
Energy at 298.15K-636.520486
HF Energy-635.870523
Nuclear repulsion energy148.874353
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/TZVP
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' 3333 3181 0.05      
2 A' 3227 3080 2.40      
3 A' 1745 1665 133.26      
4 A' 1443 1377 4.10      
5 A' 1230 1174 193.58      
6 A' 978 933 39.63      
7 A' 709 677 41.86      
8 A' 439 419 1.75      
9 A' 379 361 0.15      
10 A" 818 780 56.90      
11 A" 727 694 0.23      
12 A" 506 483 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 7766.9 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 7412.7 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/TZVP
ABC
0.35704 0.16720 0.11388

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.456 0.000
C2 -1.002 1.318 0.000
F3 1.275 0.843 0.000
Cl4 -0.156 -1.269 0.000
H5 -0.793 2.377 0.000
H6 -2.022 0.971 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32191.33291.73252.07812.0869
C21.32192.32672.72221.07951.0772
F31.33292.32672.55172.57513.3002
Cl41.73252.72222.55173.70152.9163
H52.07811.07952.57513.70151.8672
H62.08691.07723.30022.91631.8672

picture of 1-chloro-1-fluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 119.508 C1 C2 H6 120.550
C2 C1 F3 122.431 C2 C1 Cl4 125.527
F3 C1 Cl4 112.042 H5 C2 H6 119.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability