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

using model chemistry: CCSD=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-636.440717
Energy at 298.15K-636.443024
HF Energy-635.811840
Nuclear repulsion energy148.409390
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=FULL/cc-pVDZ
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' 3338 3338 0.11      
2 A' 3224 3224 2.90      
3 A' 1754 1754 128.34      
4 A' 1415 1415 4.99      
5 A' 1239 1239 181.92      
6 A' 974 974 35.03      
7 A' 709 709 41.76      
8 A' 434 434 1.97      
9 A' 374 374 0.16      
10 A" 860 860 53.62      
11 A" 730 730 0.30      
12 A" 534 534 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 7791.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7791.4 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=FULL/cc-pVDZ
ABC
0.35122 0.16736 0.11335

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.456 0.000
C2 -1.030 1.306 0.000
F3 1.273 0.856 0.000
Cl4 -0.141 -1.270 0.000
H5 -0.835 2.381 0.000
H6 -2.054 0.934 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.33551.33461.73202.09802.1089
C21.33552.34642.72581.09211.0897
F31.33462.34642.55372.60113.3279
Cl41.73202.72582.55373.71652.9189
H52.09801.09212.60113.71651.8921
H62.10891.08973.32792.91891.8921

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 119.250 C1 C2 H6 120.473
C2 C1 F3 122.986 C2 C1 Cl4 124.893
F3 C1 Cl4 112.121 H5 C2 H6 120.278
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability