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	hartrees
Energy at 0K	-6930.735741
Energy at 298.15K
HF Energy	-6930.735741
Nuclear repulsion energy	190.134269

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'	3579	3160	2.12	50.63	0.70	0.83
2	A'	3485	3077	2.68	57.15	0.28	0.43
3	A'	3423	3023	37.56	44.68	0.18	0.30
4	A'	1825	1611	23.52	6.21	0.10	0.18
5	A'	1540	1360	10.83	19.21	0.51	0.68
6	A'	1388	1226	30.84	11.59	0.48	0.65
7	A'	1096	968	7.19	4.81	0.73	0.85
8	A'	625	552	12.96	6.57	0.28	0.44
9	A'	335	296	0.33	5.40	0.53	0.69
10	A"	1088	960	15.58	0.71	0.75	0.86
11	A"	1006	889	17.36	0.16	0.75	0.86
12	A"	600	530	2.74	3.61	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.458	-1.452
C2	-0.440	-2.434
I3	0.000	0.580
H4	1.531	-1.675
H5	-1.519	-2.258
H6	-0.118	-3.481

	C1	C2	I3	H4	H5	H6
C1		1.3301	2.0831	1.0958	2.1349	2.1084
C2	1.3301		3.0457	2.1114	1.0936	1.0949
I3	2.0831	3.0457		2.7256	3.2189	4.0621
H4	1.0958	2.1114	2.7256		3.1050	2.4448
H5	2.1349	1.0936	3.2189	3.1050		1.8594
H6	2.1084	1.0949	4.0621	2.4448	1.8594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	123.185	C1	C2	H6	120.474
C2	C1	I3	124.865	C2	C1	H4	120.696
I3	C1	H4	114.440	H5	C2	H6	116.341

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

using model chemistry: B1B95/STO-3G

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	-0.177
2	C	-0.159
3	I	0.055
4	H	0.100
5	H	0.090
6	H	0.091

	x	y	z	Total
	0.259	-1.287	0.000	1.313
CHELPG
AIM
ESP

	x	y	z
x	2.254	0.241	0.000
y	0.241	5.877	0.000
z	0.000	0.000	0.629

<r²>	116.341
(<r²>)^1/2	10.786

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

using model chemistry: B1B95/STO-3G

States and conformations

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