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	hartrees
Energy at 0K	-374.953791
Energy at 298.15K
HF Energy	-374.140789
Nuclear repulsion energy	105.217710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3268	2.34
2	A'	3238	3238	4.17
3	A'	3171	3171	1.10
4	A'	1670	1670	27.61
5	A'	1435	1435	11.35
6	A'	1289	1289	43.15
7	A'	1024	1024	3.79
8	A'	569	569	7.42
9	A'	314	314	0.26
10	A"	1000	1000	37.45
11	A"	955	955	17.77
12	A"	562	562	17.45

Atom	x (Å)	y (Å)
C1	0.467	-1.450
C2	-0.448	-2.412
I3	0.000	0.575
H4	1.527	-1.650
H5	-1.507	-2.204
H6	-0.136	-3.448

	C1	C2	I3	H4	H5	H6
C1		1.3276	2.0779	1.0789	2.1135	2.0872
C2	1.3276		3.0204	2.1165	1.0800	1.0820
I3	2.0779	3.0204		2.6988	3.1616	4.0254
H4	1.0789	2.1165	2.6988		3.0846	2.4489
H5	2.1135	1.0800	3.1616	3.0846		1.8518
H6	2.0872	1.0820	4.0254	2.4489	1.8518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.439	C1	C2	H6	119.703
C2	C1	I3	123.475	C2	C1	H4	122.833
I3	C1	H4	113.692	H5	C2	H6	117.858

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

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP

States and conformations

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