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	hartrees
Energy at 0K	-374.949793
Energy at 298.15K
HF Energy	-374.140863
Nuclear repulsion energy	105.305486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3274	2.15
2	A'	3244	3244	4.01
3	A'	3176	3176	0.83
4	A'	1680	1680	28.32
5	A'	1439	1439	11.03
6	A'	1292	1292	42.10
7	A'	1026	1026	3.78
8	A'	572	572	7.01
9	A'	316	316	0.27
10	A"	1004	1004	36.30
11	A"	961	961	19.51
12	A"	566	566	17.39

Atom	x (Å)	y (Å)
C1	0.466	-1.449
C2	-0.447	-2.410
I3	0.000	0.575
H4	1.526	-1.650
H5	-1.507	-2.202
H6	-0.135	-3.446

	C1	C2	I3	H4	H5	H6
C1		1.3258	2.0763	1.0787	2.1116	2.0854
C2	1.3258		3.0176	2.1144	1.0797	1.0818
I3	2.0763	3.0176		2.6974	3.1588	4.0224
H4	1.0787	2.1144	2.6974		3.0824	2.4462
H5	2.1116	1.0797	3.1588	3.0824		1.8515
H6	2.0854	1.0818	4.0224	2.4462	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.437	C1	C2	H6	119.693
C2	C1	I3	123.485	C2	C1	H4	122.800
I3	C1	H4	113.715	H5	C2	H6	117.870

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

using model chemistry: CCD/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: CCD/Def2TZVPP

States and conformations

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