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	hartrees
Energy at 0K	-834.888840
Energy at 298.15K
HF Energy	-833.636953
Nuclear repulsion energy	296.007462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1896	1896	64.05
2	A'	1413	1413	168.69
3	A'	1282	1282	203.56
4	A'	1110	1110	234.79
5	A'	723	723	3.14
6	A'	535	535	1.25
7	A'	479	479	1.08
8	A'	349	349	1.52
9	A'	193	193	2.70
10	A"	597	597	2.65
11	A"	390	390	1.77
12	A"	178	178	0.05

Atom	x (Å)	y (Å)
C1	-0.680	-0.664
C2	0.000	0.471
F3	-1.983	-0.720
F4	-0.129	-1.844
F5	-0.636	1.628
Cl6	1.695	0.564

	C1	C2	F3	F4	F5	Cl6
C1		1.3236	1.3037	1.3025	2.2929	2.6740
C2	1.3236		2.3130	2.3190	1.3205	1.6975
F3	1.3037	2.3130		2.1684	2.7067	3.8954
F4	1.3025	2.3190	2.1684		3.5094	3.0208
F5	2.2929	1.3205	2.7067	3.5094		2.5628
Cl6	2.6740	1.6975	3.8954	3.0208	2.5628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.260	C1	C2	Cl6	124.061
C2	C1	F3	123.370	C2	C1	F4	124.021
F3	C1	F4	112.609	F5	C2	Cl6	115.679

All results from a given calculation for C₂ClF₃ (Ethene, chlorotrifluoro-)

using model chemistry: MP3/6-311+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 C2ClF3 (Ethene, chlorotrifluoro-)

using model chemistry: MP3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂ClF₃ (Ethene, chlorotrifluoro-)