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	hartrees
Energy at 0K	-6967.478646
Energy at 298.15K
HF Energy	-6967.478646
Nuclear repulsion energy	187.270510

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'	3177	3029	2.23	76.88	0.60	0.75
2	A'	3144	2998	3.19	106.08	0.30	0.47
3	A'	3081	2937	0.15	146.97	0.21	0.35
4	A'	1609	1534	42.50	6.58	0.12	0.21
5	A'	1418	1352	12.93	24.39	0.43	0.60
6	A'	1261	1202	47.55	10.36	0.32	0.49
7	A'	1013	966	8.80	4.67	0.67	0.80
8	A'	540	515	12.18	5.22	0.15	0.26
9	A'	305	291	0.21	8.14	0.41	0.59
10	A"	961	917	47.27	0.24	0.75	0.86
11	A"	915	873	30.97	0.24	0.75	0.86
12	A"	548	523	22.02	10.81	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.471	-1.494
C2	-0.451	-2.461
I3	0.000	0.588
H4	1.548	-1.679
H5	-1.524	-2.255
H6	-0.141	-3.512

	C1	C2	I3	H4	H5	H6
C1		1.3363	2.1347	1.0924	2.1354	2.1088
C2	1.3363		3.0825	2.1466	1.0925	1.0960
I3	2.1347	3.0825		2.7447	3.2260	4.1028
H4	1.0924	2.1466	2.7447		3.1255	2.4925
H5	2.1354	1.0925	3.2260	3.1255		1.8694
H6	2.1088	1.0960	4.1028	2.4925	1.8694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.766	C1	C2	H6	119.897
C2	C1	I3	123.620	C2	C1	H4	123.910
I3	C1	H4	112.470	H5	C2	H6	117.337

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	-0.358
2	C	-0.402
3	I	0.073
4	H	0.242
5	H	0.225
6	H	0.220

	x	y	z	Total
	0.128	-1.261	0.000	1.268
CHELPG
AIM
ESP

	x	y	z
x	5.906	0.558	0.000
y	0.558	10.605	0.000
z	0.000	0.000	3.854

<r²>	120.007
(<r²>)^1/2	10.955

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)