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

using model chemistry: B2PLYP=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-634.003168
Energy at 298.15K-634.005468
HF Energy-633.853706
Nuclear repulsion energy147.551604
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 B2PLYP=FULL/3-21G*
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' 3334 3334 0.29      
2 A' 3234 3234 5.08      
3 A' 1730 1730 112.47      
4 A' 1496 1496 1.21      
5 A' 1235 1235 153.30      
6 A' 988 988 28.73      
7 A' 664 664 52.55      
8 A' 421 421 0.79      
9 A' 376 376 0.42      
10 A" 940 940 89.48      
11 A" 744 744 0.77      
12 A" 544 544 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 7852.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7852.7 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 B2PLYP=FULL/3-21G*
ABC
0.34345 0.16637 0.11208

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.464 0.000
C2 -1.030 1.294 0.000
F3 1.303 0.867 0.000
Cl4 -0.156 -1.272 0.000
H5 -0.859 2.360 0.000
H6 -2.041 0.921 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32301.36371.74282.08232.0914
C21.32302.37132.71111.08001.0774
F31.36372.37132.58892.62743.3438
Cl41.74282.71112.58893.70022.8923
H52.08231.08002.62743.70021.8621
H62.09141.07743.34382.89231.8621

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 119.783 C1 C2 H6 120.875
C2 C1 F3 123.912 C2 C1 Cl4 123.764
F3 C1 Cl4 112.325 H5 C2 H6 119.343
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability