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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-636.396565
Energy at 298.15K-636.398843
HF Energy-635.789543
Nuclear repulsion energy148.511412
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/6-31+G**
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' 3369 3185 0.01      
2 A' 3260 3082 2.32      
3 A' 1748 1653 121.63      
4 A' 1447 1368 3.25      
5 A' 1224 1157 190.17      
6 A' 970 917 48.00      
7 A' 718 678 38.86      
8 A' 434 410 2.43      
9 A' 377 356 0.10      
10 A" 849 803 64.19      
11 A" 725 685 0.39      
12 A" 505 478 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 7812.1 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 7385.6 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/6-31+G**
ABC
0.35225 0.16744 0.11349

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 -0.977 1.349 0.000
F3 1.303 0.809 0.000
Cl4 -0.184 -1.264 0.000
H5 -0.733 2.400 0.000
H6 -2.007 1.035 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32951.35281.72042.08622.0916
C21.32952.34312.73021.07911.0775
F31.35282.34312.55132.58403.3184
Cl41.72042.73022.55133.70472.9337
H52.08621.07912.58403.70471.8679
H62.09161.07753.31842.93371.8679

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 119.661 C1 C2 H6 120.314
C2 C1 F3 121.740 C2 C1 Cl4 126.586
F3 C1 Cl4 111.674 H5 C2 H6 120.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability