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	hartrees
Energy at 0K	-375.604709
Energy at 298.15K
HF Energy	-375.604709
Nuclear repulsion energy	104.375388

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'	3164	3125	1.31	90.09	0.61	0.76
2	A'	3133	3095	2.46	125.30	0.27	0.43
3	A'	3068	3031	0.54	182.84	0.19	0.32
4	A'	1599	1580	51.65	19.18	0.07	0.12
5	A'	1362	1345	10.99	22.04	0.38	0.55
6	A'	1217	1202	44.73	12.00	0.23	0.38
7	A'	968	956	7.11	2.61	0.74	0.85
8	A'	531	525	13.33	5.17	0.10	0.18
9	A'	301	297	0.09	8.45	0.39	0.56
10	A"	943	931	33.02	0.01	0.75	0.86
11	A"	892	881	22.70	0.23	0.75	0.86
12	A"	543	536	19.55	1.52	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.465	-1.466
C2	-0.447	-2.434
I3	0.000	0.580
H4	1.539	-1.646
H5	-1.519	-2.239
H6	-0.122	-3.477

	C1	C2	I3	H4	H5	H6
C1		1.3297	2.0985	1.0890	2.1288	2.0947
C2	1.3297		3.0473	2.1365	1.0894	1.0924
I3	2.0985	3.0473		2.7063	3.2024	4.0591
H4	1.0890	2.1365	2.7063		3.1146	2.4720
H5	2.1288	1.0894	3.2024	3.1146		1.8665
H6	2.0947	1.0924	4.0591	2.4720	1.8665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.976	C1	C2	H6	119.399
C2	C1	I3	123.915	C2	C1	H4	123.784
I3	C1	H4	112.301	H5	C2	H6	117.624

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

using model chemistry: PBEPBE/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	-0.108
2	C	-0.199
3	I	-0.008
4	H	0.105
5	H	0.101
6	H	0.109

	x	y	z	Total
	0.151	-1.209	0.000	1.218
CHELPG
AIM
ESP

	x	y	z
x	7.159	0.564	0.000
y	0.564	12.202	0.000
z	0.000	0.000	5.680

<r²>	107.690
(<r²>)^1/2	10.377

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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