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	hartrees
Energy at 0K	-372.698677
Energy at 298.15K
HF Energy	-372.140527
Nuclear repulsion energy	104.947928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3115	2.16
2	A'	3236	3087	4.58
3	A'	3170	3024	1.24
4	A'	1669	1592	26.99
5	A'	1431	1365	11.67
6	A'	1287	1228	43.92
7	A'	1023	976	3.57
8	A'	568	542	7.23
9	A'	313	299	0.21
10	A"	999	953	35.04
11	A"	959	915	19.41
12	A"	560	535	16.63

Atom	x (Å)	y (Å)
C1	0.467	-1.457
C2	-0.448	-2.418
I3	0.000	0.577
H4	1.528	-1.658
H5	-1.508	-2.210
H6	-0.135	-3.454

	C1	C2	I3	H4	H5	H6
C1		1.3275	2.0871	1.0790	2.1139	2.0860
C2	1.3275		3.0285	2.1172	1.0801	1.0822
I3	2.0871	3.0285		2.7070	3.1683	4.0333
H4	1.0790	2.1172	2.7070		3.0854	2.4478
H5	2.1139	1.0801	3.1683	3.0854		1.8531
H6	2.0860	1.0822	4.0333	2.4478	1.8531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.470	C1	C2	H6	119.567
C2	C1	I3	123.442	C2	C1	H4	122.892
I3	C1	H4	113.666	H5	C2	H6	117.963

All results from a given calculation for C₂H₃I (Vinyl iodide)

using model chemistry: CCSD/cc-pVTZ-PP

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 C2H3I (Vinyl iodide)

using model chemistry: CCSD/cc-pVTZ-PP

States and conformations

All results from a given calculation for C₂H₃I (Vinyl iodide)