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	hartrees
Energy at 0K	-373.824461
Energy at 298.15K
HF Energy	-373.824461
Nuclear repulsion energy	104.342827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3224	3224	2.11	83.18	0.56	0.72
2	A'	3202	3202	3.01	117.08	0.32	0.49
3	A'	3131	3131	1.13	176.33	0.20	0.33
4	A'	1650	1650	43.94	13.97	0.09	0.17
5	A'	1413	1413	12.45	21.87	0.42	0.59
6	A'	1263	1263	53.27	14.36	0.22	0.35
7	A'	1007	1007	5.50	3.21	0.70	0.82
8	A'	536	536	13.08	7.68	0.11	0.21
9	A'	309	309	0.06	9.05	0.37	0.54
10	A"	982	982	35.43	0.02	0.75	0.86
11	A"	947	947	20.34	0.86	0.75	0.86
12	A"	558	558	18.21	3.54	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.463	-1.478
C2	-0.445	-2.436
I3	0.000	0.582
H4	1.527	-1.657
H5	-1.508	-2.241
H6	-0.127	-3.472

	C1	C2	I3	H4	H5	H6
C1		1.3199	2.1109	1.0794	2.1134	2.0799
C2	1.3199		3.0504	2.1202	1.0806	1.0839
I3	2.1109	3.0504		2.7103	3.2005	4.0560
H4	1.0794	2.1202	2.7103		3.0907	2.4559
H5	2.1134	1.0806	3.2005	3.0907		1.8496
H6	2.0799	1.0839	4.0560	2.4559	1.8496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	123.072	C1	C2	H6	119.512
C2	C1	I3	123.884	C2	C1	H4	123.879
I3	C1	H4	112.237	H5	C2	H6	117.416

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.152
2	C	-0.240
3	I	-0.003
4	H	0.133
5	H	0.132
6	H	0.130

	x	y	z	Total
	0.150	-1.291	0.000	1.299
CHELPG
AIM
ESP

	x	y	z
x	6.923	0.605	0.000
y	0.605	11.580	0.000
z	0.000	0.000	5.349

<r²>	107.987
(<r²>)^1/2	10.392

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

using model chemistry: B3LYP/cc-pVTZ-PP

States and conformations

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