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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-636.644727
Energy at 298.15K-636.647048
HF Energy-635.886806
Nuclear repulsion energy149.621763
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/cc-pVTZ
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' 3346 3177 1.12      
2 A' 3230 3067 5.33      
3 A' 1711 1625 144.89      
4 A' 1416 1344 3.08      
5 A' 1223 1161 187.21      
6 A' 969 920 33.26      
7 A' 713 677 40.46      
8 A' 438 416 1.61      
9 A' 374 355 0.06      
10 A" 847 804 60.88      
11 A" 734 697 0.15      
12 A" 542 515 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 7771.5 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 7379.1 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/cc-pVTZ
ABC
0.35656 0.17019 0.11520

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
C2 -1.014 1.304 0.000
F3 1.269 0.842 0.000
Cl4 -0.147 -1.259 0.000
H5 -0.809 2.362 0.000
H6 -2.025 0.937 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32591.32851.71482.07562.0826
C21.32592.33002.70511.07741.0748
F31.32852.33002.53342.57463.2955
Cl41.71482.70512.53343.68002.8891
H52.07561.07742.57463.68001.8726
H62.08261.07483.29552.88911.8726

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 119.096 C1 C2 H6 119.972
C2 C1 F3 122.754 C2 C1 Cl4 125.165
F3 C1 Cl4 112.080 H5 C2 H6 120.932
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability