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	hartrees
Energy at 0K	-375.521364
Energy at 298.15K
HF Energy	-375.221376
Nuclear repulsion energy	105.007555

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'	3259	3259	1.37	82.70	0.59	0.74
2	A'	3226	3226	3.79	118.26	0.27	0.43
3	A'	3162	3162	0.76	154.96	0.18	0.31
4	A'	1645	1645	38.26	15.48	0.06	0.11
5	A'	1422	1422	12.74	20.82	0.37	0.54
6	A'	1275	1275	47.54	13.04	0.23	0.37
7	A'	1015	1015	5.29	2.62	0.75	0.86
8	A'	552	552	11.08	6.23	0.12	0.22
9	A'	312	312	0.14	8.12	0.39	0.56
10	A"	993	993	35.65	0.01	0.75	0.86
11	A"	948	948	21.75	0.68	0.75	0.86
12	A"	564	564	19.24	1.20	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.464	-1.458
C2	-0.446	-2.419
I3	0.000	0.577
H4	1.525	-1.649
H5	-1.506	-2.218
H6	-0.129	-3.452

	C1	C2	I3	H4	H5	H6
C1		1.3242	2.0869	1.0781	2.1118	2.0810
C2	1.3242		3.0290	2.1163	1.0786	1.0811
I3	2.0869	3.0290		2.6988	3.1746	4.0314
H4	1.0781	2.1163	2.6988		3.0840	2.4466
H5	2.1118	1.0786	3.1746	3.0840		1.8497
H6	2.0810	1.0811	4.0314	2.4466	1.8497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.692	C1	C2	H6	119.466
C2	C1	I3	123.695	C2	C1	H4	123.197
I3	C1	H4	113.109	H5	C2	H6	117.842

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

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