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	hartrees
Energy at 0K	-6967.360823
Energy at 298.15K
HF Energy	-6967.260467
Nuclear repulsion energy	187.273781

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'	3269	3269	2.67	72.67	0.57	0.73
2	A'	3242	3242	4.20	102.38	0.32	0.49
3	A'	3175	3175	0.53	137.20	0.21	0.34
4	A'	1658	1658	28.59	3.34	0.20	0.33
5	A'	1477	1477	15.64	21.68	0.44	0.61
6	A'	1318	1318	56.21	12.04	0.30	0.46
7	A'	1063	1063	6.22	4.63	0.69	0.81
8	A'	548	548	10.89	7.77	0.19	0.32
9	A'	314	314	0.15	8.35	0.41	0.58
10	A"	1011	1011	49.15	0.38	0.75	0.86
11	A"	980	980	23.62	0.42	0.75	0.86
12	A"	567	567	19.79	11.26	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.471	-1.501
C2	-0.450	-2.459
I3	0.000	0.589
H4	1.536	-1.687
H5	-1.512	-2.251
H6	-0.150	-3.502

	C1	C2	I3	H4	H5	H6
C1		1.3296	2.1417	1.0814	2.1208	2.0955
C2	1.3296		3.0808	2.1313	1.0821	1.0853
I3	2.1417	3.0808		2.7459	3.2175	4.0933
H4	1.0814	2.1313	2.7459		3.1004	2.4772
H5	2.1208	1.0821	3.2175	3.1004		1.8493
H6	2.0955	1.0853	4.0933	2.4772	1.8493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.806	C1	C2	H6	120.059
C2	C1	I3	123.417	C2	C1	H4	123.929
I3	C1	H4	112.654	H5	C2	H6	117.135

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

using model chemistry: B2PLYP/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	-0.334
2	C	-0.377
3	I	0.052
4	H	0.233
5	H	0.216
6	H	0.210

	x	y	z	Total
	0.133	-1.425	0.000	1.431
CHELPG
AIM
ESP

	x	y	z
x	5.767	0.533	0.000
y	0.533	10.168	0.001
z	0.000	0.001	3.735

<r²>	120.181
(<r²>)^1/2	10.963

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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