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	hartrees
Energy at 0K	-77.934786
Energy at 298.15K	-77.936289
HF Energy	-77.934786
Nuclear repulsion energy	28.499491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3127	0.56
2	A'	3140	3025	3.95
3	A'	3044	2932	5.16
4	A'	1656	1595	2.14
5	A'	1399	1348	8.47
6	A'	1049	1011	7.95
7	A'	713	687	24.74
8	A"	930	896	81.93
9	A"	824	793	22.38

Atom	x (Å)	y (Å)
C1	0.048	0.718
C2	0.048	-0.585
H3	-0.663	1.530
H4	-0.879	-1.164
H5	0.968	-1.164

	C1	C2	H3	H4	H5
C1		1.3024	1.0790	2.0975	2.0948
C2	1.3024		2.2305	1.0929	1.0872
H3	1.0790	2.2305		2.7024	3.1489
H4	2.0975	1.0929	2.7024		1.8463
H5	2.0948	1.0872	3.1489	1.8463

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	122.018		C1	C2	H5	122.226
C2	C1	H3	138.808		H4	C2	H5	115.757

All results from a given calculation for C₂H₃ (vinyl)

using model chemistry: B3LYPultrafine/TZVP

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	-0.117
2	C	-0.284
3	H	0.134
4	H	0.129
5	H	0.138

	x	y	z	Total
	-0.659	-0.319	0.000	0.732
CHELPG
AIM
ESP

	x	y	z
x	2.830	-0.120	0.000
y	-0.120	5.078	0.000
z	0.000	0.000	2.243

<r²>	20.456
(<r²>)^1/2	4.523

All results from a given calculation for C2H3 (vinyl)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₂H₃ (vinyl)