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	hartrees
Energy at 0K	-6968.930464
Energy at 298.15K
HF Energy	-6968.930464
Nuclear repulsion energy	189.125143

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'	3276	3128	2.15	75.01	0.58	0.73
2	A'	3246	3099	3.92	103.13	0.32	0.49
3	A'	3179	3036	0.16	132.93	0.20	0.34
4	A'	1681	1606	35.39	7.71	0.11	0.20
5	A'	1468	1402	12.71	23.41	0.45	0.62
6	A'	1309	1249	48.51	11.03	0.30	0.46
7	A'	1054	1006	7.57	4.44	0.69	0.81
8	A'	563	538	10.58	6.54	0.17	0.29
9	A'	315	301	0.18	7.91	0.42	0.59
10	A"	1013	967	40.83	0.50	0.75	0.86
11	A"	991	946	40.70	0.47	0.75	0.86
12	A"	574	548	22.79	11.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.468	-1.480
C2	-0.447	-2.435
I3	0.000	0.582
H4	1.532	-1.670
H5	-1.509	-2.228
H6	-0.144	-3.477

	C1	C2	I3	H4	H5	H6
C1		1.3230	2.1145	1.0812	2.1132	2.0888
C2	1.3230		3.0508	2.1220	1.0817	1.0847
I3	2.1145	3.0508		2.7240	3.1896	4.0619
H4	1.0812	2.1220	2.7240		3.0914	2.4645
H5	2.1132	1.0817	3.1896	3.0914		1.8501
H6	2.0888	1.0847	4.0619	2.4645	1.8501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.679	C1	C2	H6	120.024
C2	C1	I3	123.478	C2	C1	H4	123.611
I3	C1	H4	112.912	H5	C2	H6	117.297

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

using model chemistry: B1B95/3-21G*

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	-0.382
2	C	-0.410
3	I	0.075
4	H	0.255
5	H	0.234
6	H	0.228

	x	y	z	Total
	0.117	-1.314	0.000	1.319
CHELPG
AIM
ESP

	x	y	z
x	5.812	0.575	0.000
y	0.575	10.225	0.000
z	0.000	0.000	3.795

<r²>	118.054
(<r²>)^1/2	10.865

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

using model chemistry: B1B95/3-21G*

States and conformations

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