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	hartrees
Energy at 0K	-834.588313
Energy at 298.15K
HF Energy	-833.532631
Nuclear repulsion energy	291.820007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1882	1882	51.50
2	A'	1350	1350	156.43
3	A'	1225	1225	191.15
4	A'	1071	1071	231.84
5	A'	692	692	2.32
6	A'	515	515	1.23
7	A'	463	463	1.42
8	A'	339	339	1.48
9	A'	187	187	2.68
10	A"	554	554	2.50
11	A"	372	372	1.80
12	A"	173	173	0.04

Atom	x (Å)	y (Å)
C1	-0.679	-0.679
C2	0.000	0.471
F3	-2.005	-0.745
F4	-0.112	-1.878
F5	-0.662	1.641
Cl6	1.711	0.593

	C1	C2	F3	F4	F5	Cl6
C1		1.3363	1.3273	1.3259	2.3209	2.7081
C2	1.3363		2.3449	2.3519	1.3445	1.7156
F3	1.3273	2.3449		2.2062	2.7380	3.9497
F4	1.3259	2.3519	2.2062		3.5620	3.0708
F5	2.3209	1.3445	2.7380	3.5620		2.5947
Cl6	2.7081	1.7156	3.9497	3.0708	2.5947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	119.937	C1	C2	Cl6	124.625
C2	C1	F3	123.375	C2	C1	F4	124.115
F3	C1	F4	112.510	F5	C2	Cl6	115.439

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ

States and conformations

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