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	hartrees
Energy at 0K	-6967.406365
Energy at 298.15K
HF Energy	-6967.406365
Nuclear repulsion energy	186.333848

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'	3179	3150	2.75	75.44	0.52	0.68
2	A'	3158	3129	2.89	115.20	0.36	0.53
3	A'	3082	3054	0.19	150.93	0.20	0.33
4	A'	1620	1605	51.79	7.29	0.12	0.21
5	A'	1422	1409	13.22	21.28	0.40	0.57
6	A'	1262	1250	57.15	13.39	0.47	0.64
7	A'	1016	1007	8.97	7.02	0.72	0.83
8	A'	527	522	13.74	6.42	0.41	0.58
9	A'	309	306	0.25	9.77	0.52	0.68
10	A"	967	958	59.35	0.54	0.75	0.86
11	A"	924	915	30.36	0.61	0.75	0.86
12	A"	561	556	23.62	7.04	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.470	-1.508
C2	-0.451	-2.472
I3	0.000	0.592
H4	1.546	-1.693
H5	-1.524	-2.268
H6	-0.138	-3.522

	C1	C2	I3	H4	H5	H6
C1		1.3337	2.1514	1.0914	2.1347	2.1047
C2	1.3337		3.0967	2.1435	1.0925	1.0960
I3	2.1514	3.0967		2.7584	3.2408	4.1165
H4	1.0914	2.1435	2.7584		3.1236	2.4867
H5	2.1347	1.0925	3.2408	3.1236		1.8693
H6	2.1047	1.0960	4.1165	2.4867	1.8693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.943	C1	C2	H6	119.728
C2	C1	I3	123.680	C2	C1	H4	123.925
I3	C1	H4	112.395	H5	C2	H6	117.329

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

using model chemistry: PBEPBE/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	-0.522
2	C	-0.371
3	I	0.194
4	H	0.254
5	H	0.223
6	H	0.222

	x	y	z	Total
	0.155	-1.340	0.000	1.349
CHELPG
AIM
ESP

	x	y	z
x	4.473	0.376	0.000
y	0.376	9.883	0.000
z	0.000	0.000	2.116

<r²>	121.087
(<r²>)^1/2	11.004

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

using model chemistry: PBEPBE/3-21G

States and conformations

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