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: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-636.502294
Energy at 298.15K-636.504614
HF Energy-635.798903
Nuclear repulsion energy149.760973
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 MP2/6-31G(2df,p)
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' 3373 3185 1.91      
2 A' 3253 3072 7.47      
3 A' 1729 1633 126.95      
4 A' 1420 1341 4.56      
5 A' 1233 1165 181.47      
6 A' 979 925 24.34      
7 A' 715 675 41.13      
8 A' 438 414 1.67      
9 A' 373 352 0.14      
10 A" 852 804 57.35      
11 A" 742 700 0.22      
12 A" 549 519 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 7827.4 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7393.0 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 MP2/6-31G(2df,p)
ABC
0.35631 0.17077 0.11544

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.455 0.000
C2 -1.029 1.291 0.000
F3 1.259 0.850 0.000
Cl4 -0.134 -1.258 0.000
H5 -0.842 2.355 0.000
H6 -2.037 0.912 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32641.32001.71832.07822.0881
C21.32642.33082.70221.07971.0769
F31.32002.33082.52732.58453.2973
Cl41.71832.70222.52733.68172.8868
H52.07821.07972.58453.68171.8733
H62.08811.07693.29732.88681.8733

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 119.116 C1 C2 H6 120.289
C2 C1 F3 123.467 C2 C1 Cl4 124.626
F3 C1 Cl4 111.906 H5 C2 H6 120.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability