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	hartrees
Energy at 0K	-636.498580
Energy at 298.15K	-636.500893
HF Energy	-635.849748
Nuclear repulsion energy	148.992437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3163	0.08
2	A'	3209	3061	2.53
3	A'	1738	1659	130.57
4	A'	1432	1366	4.60
5	A'	1233	1177	193.11
6	A'	977	932	35.49
7	A'	714	681	43.06
8	A'	438	418	2.14
9	A'	378	361	0.06
10	A"	857	817	59.85
11	A"	733	699	0.37
12	A"	523	499	0.26

Atom	x (Å)	y (Å)
C1	0.000	0.453
C2	-1.020	1.304
F3	1.270	0.852
Cl4	-0.144	-1.266
H5	-0.820	2.369
H6	-2.039	0.944

	C1	C2	F3	Cl4	H5	H6
C1		1.3288	1.3315	1.7247	2.0846	2.0976
C2	1.3288		2.3343	2.7155	1.0834	1.0810
F3	1.3315	2.3343		2.5470	2.5826	3.3106
Cl4	1.7247	2.7155	2.5470		3.6975	2.9114
H5	2.0846	1.0834	2.5826	3.6975		1.8754
H6	2.0976	1.0810	3.3106	2.9114	1.8754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.228	C1	C2	H6	120.679
C2	C1	F3	122.674	C2	C1	Cl4	125.067
F3	C1	Cl4	112.260	H5	C2	H6	120.094

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

using model chemistry: QCISD/6-311G**

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

using model chemistry: QCISD/6-311G**

States and conformations

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