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/STO-3G

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/STO-3G
 hartrees
Energy at 0K-629.612357
Energy at 298.15K 
HF Energy-629.557391
Nuclear repulsion energy144.314010
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/STO-3G
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' 3617 3617 8.31      
2 A' 3451 3451 50.73      
3 A' 1817 1817 66.87      
4 A' 1541 1541 4.74      
5 A' 1333 1333 113.76      
6 A' 1030 1030 6.75      
7 A' 711 711 32.82      
8 A' 411 411 0.97      
9 A' 351 351 1.77      
10 A" 890 890 34.05      
11 A" 752 752 0.04      
12 A" 509 509 2.24      

Unscaled Zero Point Vibrational Energy (zpe) 8205.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8205.9 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 B2PLYP=FULLultrafine/STO-3G
ABC
0.33453 0.15671 0.10672

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.502 0.000
C2 -1.108 1.267 0.000
F3 1.275 0.959 0.000
Cl4 -0.100 -1.319 0.000
H5 -1.019 2.358 0.000
H6 -2.103 0.817 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.34721.35461.82322.11792.1267
C21.34722.40362.77571.09451.0921
F31.35462.40362.66062.68763.3814
Cl41.82322.77572.66063.79012.9278
H52.11791.09452.68763.79011.8845
H62.12671.09213.38142.92781.8845

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 119.956 C1 C2 H6 120.993
C2 C1 F3 125.651 C2 C1 Cl4 121.482
F3 C1 Cl4 112.867 H5 C2 H6 119.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability