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	hartrees
Energy at 0K	-375.075373
Energy at 298.15K
HF Energy	-374.140890
Nuclear repulsion energy	105.473597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3267	2.27
2	A'	3238	3238	4.13
3	A'	3173	3173	0.99
4	A'	1673	1673	27.65
5	A'	1441	1441	11.45
6	A'	1294	1294	41.87
7	A'	1029	1029	3.78
8	A'	572	572	7.17
9	A'	315	315	0.29
10	A"	1007	1007	37.06
11	A"	969	969	18.28
12	A"	570	570	17.50

Atom	x (Å)	y (Å)
C1	0.466	-1.445
C2	-0.446	-2.407
I3	0.000	0.574
H4	1.523	-1.647
H5	-1.504	-2.200
H6	-0.134	-3.441

	C1	C2	I3	H4	H5	H6
C1		1.3256	2.0714	1.0766	2.1094	2.0839
C2	1.3256		3.0138	2.1109	1.0777	1.0796
I3	2.0714	3.0138		2.6926	3.1553	4.0163
H4	1.0766	2.1109	2.6926		3.0771	2.4420
H5	2.1094	1.0777	3.1553	3.0771		1.8478
H6	2.0839	1.0796	4.0163	2.4420	1.8478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.405	C1	C2	H6	119.732
C2	C1	I3	123.545	C2	C1	H4	122.645
I3	C1	H4	113.810	H5	C2	H6	117.863

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/Def2TZVPP

States and conformations

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