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	hartrees
Energy at 0K	-637.282920
Energy at 298.15K	-637.285237
HF Energy	-637.013350
Nuclear repulsion energy	149.475028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3168	0.42
2	A'	3213	3071	3.98
3	A'	1717	1641	156.07
4	A'	1420	1357	2.73
5	A'	1207	1154	183.28
6	A'	967	924	41.85
7	A'	699	668	45.73
8	A'	436	417	1.09
9	A'	374	358	0.05
10	A"	875	836	59.71
11	A"	732	700	0.14
12	A"	541	517	1.08

Atom	x (Å)	y (Å)
C1	0.000	0.455
C2	-1.002	1.312
F3	1.274	0.834
Cl4	-0.155	-1.261
H5	-0.793	2.368
H6	-2.017	0.963

	C1	C2	F3	Cl4	H5	H6
C1		1.3193	1.3294	1.7229	2.0713	2.0804
C2	1.3193		2.3261	2.7095	1.0765	1.0736
F3	1.3294	2.3261		2.5366	2.5738	3.2940
Cl4	1.7229	2.7095	2.5366		3.6851	2.9005
H5	2.0713	1.0765	2.5738	3.6851		1.8643
H6	2.0804	1.0736	3.2940	2.9005	1.8643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.323	C1	C2	H6	120.430
C2	C1	F3	122.853	C2	C1	Cl4	125.382
F3	C1	Cl4	111.766	H5	C2	H6	120.247

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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: B2PLYP=FULL/cc-pVTZ

States and conformations

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