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

using model chemistry: MP4=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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-636.784588
Energy at 298.15K-636.786897
HF Energy-635.886786
Nuclear repulsion energy149.395957
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 MP4=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' 3310 3188        
2 A' 3223 3104        
3 A' 1707 1643        
4 A' 1421 1369        
5 A' 1216 1171        
6 A' 964 928        
7 A' 703 677        
8 A' 434 418        
9 A' 370 356        
10 A" 875 843        
11 A" 730 703        
12 A" 536 517        

Unscaled Zero Point Vibrational Energy (zpe) 7745.2 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 7457.9 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 MP4=FULL/cc-pVTZ
ABC
0.35663 0.16927 0.11479

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.451 0.000
C2 -1.008 1.311 0.000
F3 1.273 0.839 0.000
Cl4 -0.152 -1.262 0.000
H5 -0.799 2.366 0.000
H6 -2.020 0.954 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32501.33071.71992.07442.0820
C21.32502.32952.71131.07531.0728
F31.33072.32952.53862.57373.2952
Cl41.71992.71132.53863.68462.8985
H52.07441.07532.57373.68461.8661
H62.08201.07283.29522.89851.8661

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 119.228 C1 C2 H6 120.155
C2 C1 F3 122.615 C2 C1 Cl4 125.366
F3 C1 Cl4 112.019 H5 C2 H6 120.617
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability