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	hartrees
Energy at 0K	-375.641448
Energy at 298.15K
HF Energy	-375.641448
Nuclear repulsion energy	104.798412

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'	3225	3225	2.37	84.10	0.60	0.75
2	A'	3198	3198	3.24	122.22	0.29	0.45
3	A'	3130	3130	1.57	174.27	0.19	0.33
4	A'	1643	1643	42.18	20.33	0.07	0.13
5	A'	1416	1416	12.89	24.13	0.36	0.53
6	A'	1262	1262	51.00	12.33	0.23	0.37
7	A'	1001	1001	5.66	2.62	0.75	0.86
8	A'	541	541	12.48	6.20	0.11	0.20
9	A'	304	304	0.08	8.35	0.39	0.56
10	A"	985	985	36.99	0.00	0.75	0.86
11	A"	939	939	18.75	0.60	0.75	0.86
12	A"	558	558	18.93	1.43	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.464	-1.462
C2	-0.446	-2.423
I3	0.000	0.578
H4	1.530	-1.644
H5	-1.510	-2.227
H6	-0.128	-3.461

	C1	C2	I3	H4	H5	H6
C1		1.3237	2.0925	1.0813	2.1171	2.0845
C2	1.3237		3.0345	2.1244	1.0821	1.0853
I3	2.0925	3.0345		2.6977	3.1857	4.0412
H4	1.0813	2.1244	2.6977		3.0957	2.4598
H5	2.1171	1.0821	3.1857	3.0957		1.8533
H6	2.0845	1.0853	4.0412	2.4598	1.8533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.968	C1	C2	H6	119.500
C2	C1	I3	123.749	C2	C1	H4	123.778
I3	C1	H4	112.474	H5	C2	H6	117.532

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	-0.077
2	C	-0.144
3	I	-0.032
4	H	0.086
5	H	0.081
6	H	0.086

	x	y	z	Total
	0.149	-1.326	0.000	1.334
CHELPG
AIM
ESP

	x	y	z
x	7.022	0.573	0.000
y	0.573	11.888	0.000
z	0.000	0.000	5.608

<r²>	106.879
(<r²>)^1/2	10.338

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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