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	hartrees
Energy at 0K	-636.574153
Energy at 298.15K	-636.576508
HF Energy	-635.799355
Nuclear repulsion energy	150.090932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3161	0.55
2	A'	3247	3058	4.43
3	A'	1769	1666	121.88
4	A'	1440	1356	4.97
5	A'	1255	1182	170.85
6	A'	996	938	26.76
7	A'	722	680	39.80
8	A'	443	417	1.94
9	A'	377	355	0.13
10	A"	888	837	53.26
11	A"	750	707	0.28
12	A"	555	523	0.13

Atom	x (Å)	y (Å)
C1	0.000	0.455
C2	-1.021	1.291
F3	1.257	0.846
Cl4	-0.136	-1.257
H5	-0.837	2.354
H6	-2.032	0.922

	C1	C2	F3	Cl4	H5	H6
C1		1.3197	1.3166	1.7166	2.0755	2.0851
C2	1.3197		2.3211	2.6965	1.0792	1.0762
F3	1.3166	2.3211		2.5225	2.5801	3.2900
Cl4	1.7166	2.6965	2.5225		3.6778	2.8879
H5	2.0755	1.0792	2.5801	3.6778		1.8654
H6	2.0851	1.0762	3.2900	2.8879	1.8654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.474	C1	C2	H6	120.653
C2	C1	F3	123.386	C2	C1	Cl4	124.757
F3	C1	Cl4	111.857	H5	C2	H6	119.872

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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: CCSD=FULL/6-31G(2df,p)

States and conformations

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