return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/3-21G
 hartrees
Energy at 0K-633.858106
Energy at 298.15K 
HF Energy-633.737633
Nuclear repulsion energy144.844657
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=FULLultrafine/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' 3337 3337 1.08      
2 A' 3234 3234 6.32      
3 A' 1751 1751 116.69      
4 A' 1502 1502 2.37      
5 A' 1222 1222 175.74      
6 A' 995 995 27.92      
7 A' 609 609 60.64      
8 A' 405 405 0.16      
9 A' 346 346 0.88      
10 A" 954 954 90.40      
11 A" 743 743 0.62      
12 A" 522 522 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 7808.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7808.6 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 B2PLYP=FULLultrafine/3-21G
ABC
0.34022 0.15674 0.10731

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.514 0.000
C2 -1.065 1.290 0.000
F3 1.290 0.927 0.000
Cl4 -0.130 -1.317 0.000
H5 -0.950 2.364 0.000
H6 -2.055 0.866 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.31811.35431.83532.07972.0854
C21.31812.38312.76951.08041.0769
F31.35432.38312.65522.66093.3458
Cl41.83532.76952.65523.77112.9108
H52.07971.08042.66093.77111.8621
H62.08541.07693.34582.91081.8621

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 119.910 C1 C2 H6 120.754
C2 C1 F3 126.179 C2 C1 Cl4 122.006
F3 C1 Cl4 111.815 H5 C2 H6 119.337
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability