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	hartrees
Energy at 0K	-374.943675
Energy at 298.15K
HF Energy	-374.140933
Nuclear repulsion energy	105.292401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3290	2.36
2	A'	3267	3267	3.17
3	A'	3193	3193	0.65
4	A'	1684	1684	30.03
5	A'	1441	1441	10.94
6	A'	1293	1293	42.07
7	A'	1027	1027	3.93
8	A'	570	570	7.13
9	A'	316	316	0.28
10	A"	1007	1007	36.72
11	A"	959	959	19.99
12	A"	565	565	17.79

Atom	x (Å)	y (Å)
C1	0.466	-1.450
C2	-0.447	-2.410
I3	0.000	0.575
H4	1.524	-1.651
H5	-1.505	-2.201
H6	-0.135	-3.445

	C1	C2	I3	H4	H5	H6
C1		1.3252	2.0780	1.0769	2.1099	2.0835
C2	1.3252		3.0183	2.1128	1.0786	1.0806
I3	2.0780	3.0183		2.6974	3.1579	4.0219
H4	1.0769	2.1128	2.6974		3.0794	2.4442
H5	2.1099	1.0786	3.1579	3.0794		1.8502
H6	2.0835	1.0806	4.0219	2.4442	1.8502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.404	C1	C2	H6	119.657
C2	C1	I3	123.457	C2	C1	H4	122.849
I3	C1	H4	113.694	H5	C2	H6	117.939

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

using model chemistry: MP3/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: MP3/Def2TZVPP

States and conformations

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