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	hartrees
Energy at 0K	-375.484282
Energy at 298.15K
HF Energy	-375.221352
Nuclear repulsion energy	104.929913

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'	3259	3259	1.38	83.08	0.59	0.75
2	A'	3226	3226	3.81	118.14	0.28	0.43
3	A'	3162	3162	0.79	156.04	0.18	0.31
4	A'	1644	1644	38.24	15.46	0.06	0.11
5	A'	1420	1420	12.70	20.77	0.37	0.54
6	A'	1274	1274	47.97	13.05	0.23	0.37
7	A'	1014	1014	5.30	2.63	0.75	0.86
8	A'	552	552	11.17	6.31	0.12	0.22
9	A'	312	312	0.14	8.15	0.39	0.56
10	A"	990	990	35.82	0.01	0.75	0.86
11	A"	944	944	21.56	0.68	0.75	0.86
12	A"	562	562	19.23	1.21	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.465	-1.459
C2	-0.447	-2.421
I3	0.000	0.577
H4	1.526	-1.651
H5	-1.507	-2.219
H6	-0.129	-3.455

	C1	C2	I3	H4	H5	H6
C1		1.3248	2.0889	1.0787	2.1130	2.0819
C2	1.3248		3.0310	2.1179	1.0793	1.0818
I3	2.0889	3.0310		2.7008	3.1763	4.0341
H4	1.0787	2.1179	2.7008		3.0861	2.4483
H5	2.1130	1.0793	3.1763	3.0861		1.8510
H6	2.0819	1.0818	4.0341	2.4483	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.695	C1	C2	H6	119.448
C2	C1	I3	123.669	C2	C1	H4	123.245
I3	C1	H4	113.086	H5	C2	H6	117.857

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

using model chemistry: B2PLYP/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	-0.133
2	C	-0.199
3	I	0.011
4	H	0.106
5	H	0.105
6	H	0.109

	x	y	z	Total
	0.148	-1.272	0.000	1.280
CHELPG
AIM
ESP

	x	y	z
x	6.902	0.559	-0.000
y	0.559	11.569	0.000
z	-0.000	0.000	5.504

<r²>	106.884
(<r²>)^1/2	10.338

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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