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	hartrees
Energy at 0K	-834.471862
Energy at 298.15K
HF Energy	-833.502741
Nuclear repulsion energy	292.644417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1895	1795	52.93
2	A'	1399	1325	159.04
3	A'	1262	1196	217.18
4	A'	1084	1027	241.12
5	A'	705	668	3.42
6	A'	523	496	1.31
7	A'	467	443	0.78
8	A'	341	323	1.48
9	A'	189	179	3.25
10	A"	573	543	3.54
11	A"	391	371	2.20
12	A"	174	165	0.04

Atom	x (Å)	y (Å)
C1	-0.693	-0.664
C2	0.000	0.479
F3	-2.012	-0.711
F4	-0.142	-1.861
F5	-0.629	1.658
Cl6	1.718	0.549

	C1	C2	F3	F4	F5	Cl6
C1		1.3367	1.3198	1.3181	2.3224	2.6992
C2	1.3367		2.3382	2.3441	1.3360	1.7194
F3	1.3198	2.3382		2.1957	2.7436	3.9375
F4	1.3181	2.3441	2.1957		3.5521	3.0436
F5	2.3224	1.3360	2.7436	3.5521		2.5957
Cl6	2.6992	1.7194	3.9375	3.0436	2.5957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F5	120.666	C1	C2	Cl6	123.575
C2	C1	F3	123.324	C2	C1	F4	123.995
F3	C1	F4	112.682	F5	C2	Cl6	115.759

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

using model chemistry: CCSD/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/cc-pVDZ

States and conformations

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