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	hartrees
Energy at 0K	-117.246392
Energy at 298.15K	-117.250649
HF Energy	-117.246392
Nuclear repulsion energy	64.983387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3129	17.58
2	A₁	3151	3035	2.58
3	A₁	3141	3026	15.99
4	A₁	1512	1456	3.19
5	A₁	1269	1223	0.99
6	A₁	1037	999	0.16
7	A₁	424	408	0.02
8	A₂	785	756	0.00
9	A₂	552	531	0.00
10	B₁	1011	973	23.02
11	B₁	810	781	80.56
12	B₁	529	510	17.68
13	B₂	3246	3126	4.75
14	B₂	3144	3028	8.79
15	B₂	1510	1454	0.55
16	B₂	1415	1363	8.09
17	B₂	1209	1165	0.08
18	B₂	930	896	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.442
H2	0.000	1.531
C3	1.226	-0.196
C4	-1.226	-0.196
H5	2.154	0.363
H6	-2.154	0.363
H7	1.293	-1.279
H8	-1.293	-1.279

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0889	1.3818	1.3818	2.1557	2.1557	2.1529	2.1529
H2	1.0889		2.1176	2.1176	2.4507	2.4507	3.0934	3.0934
C3	1.3818	2.1176		2.4517	1.0833	3.4259	1.0854	2.7422
C4	1.3818	2.1176	2.4517		3.4259	1.0833	2.7422	1.0854
H5	2.1557	2.4507	1.0833	3.4259		4.3084	1.8537	3.8184
H6	2.1557	2.4507	3.4259	1.0833	4.3084		3.8184	1.8537
H7	2.1529	3.0934	1.0854	2.7422	1.8537	3.8184		2.5866
H8	2.1529	3.0934	2.7422	1.0854	3.8184	1.8537	2.5866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.488	C1	C3	H7	121.051
C1	C4	H6	121.488	C1	C4	H8	121.051
H2	C1	C3	117.488	H2	C1	C4	117.488
C3	C1	C4	125.024	H5	C3	H7	117.461
H6	C4	H8	117.461

All results from a given calculation for C₃H₅ (Allyl radical)

using model chemistry: B3PW91/6-311G**

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	-0.167
2	H	0.111
3	C	-0.217
4	C	-0.217
5	H	0.126
6	H	0.126
7	H	0.120
8	H	0.120

	x	y	z	Total
	0.000	0.000	0.054	0.054
CHELPG
AIM
ESP

<r²>	50.064
(<r²>)^1/2	7.076

All results from a given calculation for C3H5 (Allyl radical)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₃H₅ (Allyl radical)