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	hartrees
Energy at 0K	-637.330181
Energy at 298.15K	-637.332361
HF Energy	-637.330181
Nuclear repulsion energy	147.953528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3190	0.51
2	A'	3154	3092	1.79
3	A'	1689	1656	144.62
4	A'	1398	1371	4.33
5	A'	1176	1153	199.10
6	A'	946	927	35.53
7	A'	663	650	56.86
8	A'	421	413	0.31
9	A'	367	360	0.11
10	A"	793	777	65.02
11	A"	700	686	0.76
12	A"	513	503	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.462
C2	-1.026	1.314
F3	1.280	0.855
Cl4	-0.146	-1.275
H5	-0.833	2.384
H6	-2.049	0.952

	C1	C2	F3	Cl4	H5	H6
C1		1.3334	1.3391	1.7434	2.0949	2.1067
C2	1.3334		2.3514	2.7345	1.0878	1.0852
F3	1.3391	2.3514		2.5634	2.6086	3.3306
Cl4	1.7434	2.7345	2.5634		3.7235	2.9293
H5	2.0949	1.0878	2.6086	3.7235		1.8790
H6	2.1067	1.0852	3.3306	2.9293	1.8790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.478	C1	C2	H6	120.816
C2	C1	F3	123.248	C2	C1	Cl4	124.894
F3	C1	Cl4	111.858	H5	C2	H6	119.706

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

using model chemistry: B97D3/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.247
2	C	-0.398
3	F	-0.226
4	Cl	0.011
5	H	0.182
6	H	0.183

	x	y	z	Total
	-0.940	0.814	0.000	1.244
CHELPG
AIM
ESP

	x	y	z
x	4.760	-0.834	0.000
y	-0.834	6.694	0.000
z	0.000	0.000	2.215

<r²>	96.447
(<r²>)^1/2	9.821

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

using model chemistry: B97D3/6-31G*

States and conformations

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