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	hartrees
Energy at 0K	-6968.533652
Energy at 298.15K
HF Energy	-6968.533652
Nuclear repulsion energy	187.922638

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	3127	2.13	73.79	0.49	0.66
2	A'	3255	3108	3.49	111.09	0.38	0.55
3	A'	3179	3034	0.26	136.08	0.19	0.32
4	A'	1690	1613	44.32	7.85	0.10	0.19
5	A'	1473	1406	12.81	20.80	0.42	0.59
6	A'	1312	1252	58.78	14.84	0.45	0.62
7	A'	1060	1012	7.67	6.68	0.73	0.84
8	A'	551	526	11.92	8.37	0.39	0.56
9	A'	322	307	0.19	9.70	0.52	0.68
10	A"	1020	973	52.79	1.03	0.75	0.86
11	A"	1000	955	44.11	1.08	0.75	0.86
12	A"	588	561	25.01	7.13	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.466	-1.494
C2	-0.447	-2.451
I3	0.000	0.587
H4	1.531	-1.684
H5	-1.511	-2.249
H6	-0.138	-3.493

	C1	C2	I3	H4	H5	H6
C1		1.3224	2.1328	1.0819	2.1158	2.0879
C2	1.3224		3.0708	2.1215	1.0831	1.0862
I3	2.1328	3.0708		2.7390	3.2130	4.0820
H4	1.0819	2.1215	2.7390		3.0938	2.4616
H5	2.1158	1.0831	3.2130	3.0938		1.8521
H6	2.0879	1.0862	4.0820	2.4616	1.8521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.874	C1	C2	H6	119.867
C2	C1	I3	123.727	C2	C1	H4	123.550
I3	C1	H4	112.722	H5	C2	H6	117.259

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

using model chemistry: mPW1PW91/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.562
2	C	-0.396
3	I	0.208
4	H	0.272
5	H	0.240
6	H	0.238

	x	y	z	Total
	0.143	-1.435	0.000	1.442
CHELPG
AIM
ESP

	x	y	z
x	4.391	0.408	0.000
y	0.408	9.535	0.000
z	0.000	0.000	2.065

<r²>	119.447
(<r²>)^1/2	10.929

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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