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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-636.389719
Energy at 298.15K-636.392004
HF Energy-635.789723
Nuclear repulsion energy148.922010
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=FULL/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' 3400 3193 0.55      
2 A' 3282 3083 4.74      
3 A' 1729 1623 140.88      
4 A' 1444 1356 3.46      
5 A' 1215 1141 204.91      
6 A' 965 906 47.10      
7 A' 722 679 39.79      
8 A' 436 410 2.30      
9 A' 380 357 0.06      
10 A" 824 774 73.36      
11 A" 727 683 0.30      
12 A" 516 484 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 7819.8 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7344.4 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=FULL/6-31+G**
ABC
0.35274 0.16883 0.11418

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.443 0.000
C2 -0.978 1.344 0.000
F3 1.302 0.806 0.000
Cl4 -0.183 -1.258 0.000
H5 -0.731 2.392 0.000
H6 -2.005 1.026 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32961.35131.71122.08182.0881
C21.32962.34212.72101.07711.0754
F31.35132.34212.54302.57833.3141
Cl41.71122.72102.54303.69162.9218
H52.08181.07712.57833.69161.8685
H62.08811.07543.31412.92181.8685

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 119.402 C1 C2 H6 120.137
C2 C1 F3 121.759 C2 C1 Cl4 126.513
F3 C1 Cl4 111.728 H5 C2 H6 120.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability