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	hartrees
Energy at 0K	-6930.399332
Energy at 298.15K
HF Energy	-6930.399332
Nuclear repulsion energy	189.884006

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'	3588	3154	2.00	50.25	0.70	0.83
2	A'	3493	3070	2.67	56.56	0.28	0.44
3	A'	3432	3016	37.83	43.82	0.18	0.30
4	A'	1824	1603	24.02	6.21	0.10	0.18
5	A'	1547	1360	11.42	19.13	0.51	0.67
6	A'	1396	1227	31.05	11.68	0.47	0.64
7	A'	1103	969	7.22	4.77	0.73	0.85
8	A'	620	545	13.55	6.56	0.28	0.44
9	A'	338	297	0.33	5.47	0.52	0.69
10	A"	1091	959	15.99	0.72	0.75	0.86
11	A"	1006	884	17.46	0.22	0.75	0.86
12	A"	602	529	2.83	3.54	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.458	-1.455
C2	-0.440	-2.437
I3	0.000	0.581
H4	1.531	-1.678
H5	-1.520	-2.262
H6	-0.118	-3.484

	C1	C2	I3	H4	H5	H6
C1		1.3312	2.0862	1.0963	2.1360	2.1096
C2	1.3312		3.0500	2.1127	1.0940	1.0953
I3	2.0862	3.0500		2.7285	3.2231	4.0666
H4	1.0963	2.1127	2.7285		3.1065	2.4460
H5	2.1360	1.0940	3.2231	3.1065		1.8603
H6	2.1096	1.0953	4.0666	2.4460	1.8603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	123.171	C1	C2	H6	120.463
C2	C1	I3	124.902	C2	C1	H4	120.686
I3	C1	H4	114.411	H5	C2	H6	116.366

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

using model chemistry: mPW1PW91/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	-0.178
2	C	-0.162
3	I	0.056
4	H	0.101
5	H	0.091
6	H	0.092

	x	y	z	Total
	0.258	-1.270	0.000	1.296
CHELPG
AIM
ESP

	x	y	z
x	2.247	0.251	0.000
y	0.251	5.888	0.000
z	0.000	0.000	0.629

<r²>	116.588
(<r²>)^1/2	10.798

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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