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	hartrees
Energy at 0K	-372.752949
Energy at 298.15K
HF Energy	-372.140875
Nuclear repulsion energy	105.347557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3295	3.07
2	A'	3279	3279	2.51
3	A'	3213	3213	0.59
4	A'	1697	1697	29.77
5	A'	1449	1449	11.53
6	A'	1297	1297	42.05
7	A'	1035	1035	3.78
8	A'	572	572	6.95
9	A'	316	316	0.25
10	A"	1019	1019	40.68
11	A"	986	986	15.33
12	A"	573	573	17.22

Atom	x (Å)	y (Å)
C1	0.465	-1.454
C2	-0.446	-2.410
I3	0.000	0.575
H4	1.518	-1.653
H5	-1.499	-2.199
H6	-0.135	-3.441

	C1	C2	I3	H4	H5	H6
C1		1.3205	2.0817	1.0714	2.1011	2.0755
C2	1.3205		3.0180	2.1047	1.0742	1.0765
I3	2.0817	3.0180		2.6960	3.1536	4.0180
H4	1.0714	2.1047	2.6960		3.0663	2.4351
H5	2.1011	1.0742	3.1536	3.0663		1.8441
H6	2.0755	1.0765	4.0180	2.4351	1.8441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.328	C1	C2	H6	119.613
C2	C1	I3	123.459	C2	C1	H4	122.928
I3	C1	H4	113.613	H5	C2	H6	118.059

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

using model chemistry: MP3=FULL/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: MP3=FULL/cc-pVTZ-PP

States and conformations

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