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	hartrees
Energy at 0K	-6968.296134
Energy at 298.15K
HF Energy	-6968.296134
Nuclear repulsion energy	188.665110

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'	3276	3105	1.90	76.78	0.56	0.72
2	A'	3247	3077	4.20	100.78	0.33	0.50
3	A'	3182	3015	0.13	119.03	0.19	0.32
4	A'	1695	1606	32.42	7.48	0.11	0.20
5	A'	1478	1400	12.14	23.37	0.46	0.63
6	A'	1324	1255	45.87	12.17	0.29	0.45
7	A'	1070	1014	6.93	4.27	0.69	0.82
8	A'	571	541	9.09	6.78	0.18	0.30
9	A'	323	306	0.22	8.04	0.42	0.59
10	A"	1025	971	24.92	0.89	0.75	0.86
11	A"	1012	959	59.60	0.38	0.75	0.86
12	A"	576	546	23.17	11.30	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.467	-1.484
C2	-0.447	-2.442
I3	0.000	0.584
H4	1.532	-1.680
H5	-1.511	-2.237
H6	-0.141	-3.484

	C1	C2	I3	H4	H5	H6
C1		1.3243	2.1199	1.0830	2.1163	2.0908
C2	1.3243		3.0590	2.1209	1.0836	1.0860
I3	2.1199	3.0590		2.7333	3.1998	4.0707
H4	1.0830	2.1209	2.7333		3.0935	2.4611
H5	2.1163	1.0836	3.1998	3.0935		1.8527
H6	2.0908	1.0860	4.0707	2.4611	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.701	C1	C2	H6	120.011
C2	C1	I3	123.635	C2	C1	H4	123.227
I3	C1	H4	113.138	H5	C2	H6	117.288

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

using model chemistry: wB97X-D/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	-0.385
2	C	-0.422
3	I	0.075
4	H	0.258
5	H	0.240
6	H	0.234

	x	y	z	Total
	0.117	-1.341	0.000	1.346
CHELPG
AIM
ESP

	x	y	z
x	5.842	0.593	0.000
y	0.593	10.151	0.000
z	0.000	0.000	3.819

<r²>	118.602
(<r²>)^1/2	10.890

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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