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	hartrees
Energy at 0K	-636.863640
Energy at 298.15K	-636.865928
HF Energy	-635.877341
Nuclear repulsion energy	149.534117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3308	3308
2	A'	3196	3196
3	A'	1690	1690
4	A'	1402	1402
5	A'	1201	1201
6	A'	956	956
7	A'	709	709
8	A'	435	435
9	A'	372	372
10	A"	845	845
11	A"	723	723
12	A"	526	526

Atom	x (Å)	y (Å)
C1	0.000	0.446
C2	-1.004	1.316
F3	1.276	0.830
Cl4	-0.156	-1.258
H5	-0.790	2.374
H6	-2.023	0.967

	C1	C2	F3	Cl4	H5	H6
C1		1.3280	1.3323	1.7113	2.0836	2.0884
C2	1.3280		2.3306	2.7100	1.0797	1.0772
F3	1.3323	2.3306		2.5317	2.5790	3.3012
Cl4	1.7113	2.7100	2.5317		3.6872	2.9040
H5	2.0836	1.0797	2.5790	3.6872		1.8712
H6	2.0884	1.0772	3.3012	2.9040	1.8712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.496	C1	C2	H6	120.157
C2	C1	F3	122.341	C2	C1	Cl4	125.692
F3	C1	Cl4	111.967	H5	C2	H6	120.347

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

using model chemistry: MP4=FULL/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
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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: MP4=FULL/6-311+G(3df,2p)

States and conformations

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