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	hartrees
Energy at 0K	-637.446137
Energy at 298.15K	-637.448460
HF Energy	-637.446137
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3301	0.36
2	A'	3196	3196	4.79
3	A'	1740	1740	170.49
4	A'	1410	1410	1.87
5	A'	1214	1214	192.39
6	A'	969	969	41.35
7	A'	710	710	44.84
8	A'	441	441	1.12
9	A'	379	379	0.01
10	A"	871	871	58.82
11	A"	718	718	0.04
12	A"	542	542	3.08

Atom	x (Å)	y (Å)
C1	0.000	0.453
C2	-0.999	1.308
F3	1.268	0.829
Cl4	-0.153	-1.256
H5	-0.793	2.368
H6	-2.018	0.959

	C1	C2	F3	Cl4	H5	H6
C1		1.3157	1.3222	1.7156	2.0733	2.0806
C2	1.3157		2.3170	2.7006	1.0796	1.0771
F3	1.3222	2.3170		2.5230	2.5723	3.2882
Cl4	1.7156	2.7006	2.5230		3.6805	2.8957
H5	2.0733	1.0796	2.5723	3.6805		1.8671
H6	2.0806	1.0771	3.2882	2.8957	1.8671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.578	C1	C2	H6	120.492
C2	C1	F3	122.890	C2	C1	Cl4	125.459
F3	C1	Cl4	111.651	H5	C2	H6	119.930

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	0.374
2	C	-0.250
3	F	-0.350
4	Cl	-0.116
5	H	0.167
6	H	0.175

	x	y	z	Total
	-1.156	0.676	0.000	1.339
CHELPG
AIM
ESP

	x	y	z
x	6.005	-0.883	0.000
y	-0.883	7.648	0.000
z	0.000	0.000	4.409

<r²>	94.636
(<r²>)^1/2	9.728

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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