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	hartrees
Energy at 0K	-834.901819
Energy at 298.15K
HF Energy	-833.648007
Nuclear repulsion energy	294.930678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1896	1784	61.34
2	A'	1405	1323	161.86
3	A'	1273	1199	205.22
4	A'	1098	1034	229.05
5	A'	715	673	3.49
6	A'	530	499	1.27
7	A'	472	444	0.79
8	A'	346	326	1.46
9	A'	192	181	2.65
10	A"	585	550	2.46
11	A"	391	368	1.54
12	A"	176	166	0.04

Atom	x (Å)	y (Å)
C1	-0.686	-0.661
C2	0.000	0.472
F3	-1.994	-0.711
F4	-0.138	-1.848
F5	-0.631	1.638
Cl6	1.705	0.555

	C1	C2	F3	F4	F5	Cl6
C1		1.3244	1.3094	1.3080	2.3000	2.6817
C2	1.3244		2.3190	2.3246	1.3260	1.7066
F3	1.3094	2.3190		2.1773	2.7169	3.9096
F4	1.3080	2.3246	2.1773		3.5216	3.0278
F5	2.3000	1.3260	2.7169	3.5216		2.5745
Cl6	2.6817	1.7066	3.9096	3.0278	2.5745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.411	C1	C2	Cl6	123.962
C2	C1	F3	123.399	C2	C1	F4	124.022
F3	C1	F4	112.579	F5	C2	Cl6	115.627

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

using model chemistry: CCSD/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 C2ClF3 (Ethene, chlorotrifluoro-)

using model chemistry: CCSD/cc-pVTZ

States and conformations

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