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	hartrees
Energy at 0K	-19.848609
Energy at 298.15K	-19.852904
HF Energy	-19.848609
Nuclear repulsion energy	35.528615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3301	3301	53.21
2	A₁	3200	3200	5.61
3	A₁	3181	3181	20.02
4	A₁	1525	1525	5.13
5	A₁	1290	1290	0.12
6	A₁	1037	1037	0.89
7	A₁	423	423	0.05
8	A₂	835	835	0.00
9	A₂	561	561	0.00
10	B₁	1044	1044	26.64
11	B₁	875	875	190.51
12	B₁	537	537	24.42
13	B₂	3292	3292	15.77
14	B₂	3181	3181	24.42
15	B₂	1528	1528	0.98
16	B₂	1424	1424	10.91
17	B₂	1241	1241	0.11
18	B₂	933	933	0.68

Atom	y (Å)	z (Å)
C1	0.000	0.463
H2	0.000	1.558
C3	1.248	-0.204
C4	-1.248	-0.204
H5	2.190	0.352
H6	-2.190	0.352
H7	1.304	-1.296
H8	-1.304	-1.296

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0954	1.4143	1.4143	2.1927	2.1927	2.1894	2.1894
H2	1.0954		2.1586	2.1586	2.5001	2.5001	3.1379	3.1379
C3	1.4143	2.1586		2.4952	1.0938	3.4821	1.0941	2.7755
C4	1.4143	2.1586	2.4952		3.4821	1.0938	2.7755	1.0941
H5	2.1927	2.5001	1.0938	3.4821		4.3798	1.8712	3.8629
H6	2.1927	2.5001	3.4821	1.0938	4.3798		3.8629	1.8712
H7	2.1894	3.1379	1.0941	2.7755	1.8712	3.8629		2.6075
H8	2.1894	3.1379	2.7755	1.0941	3.8629	1.8712	2.6075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.383	C1	C3	H7	121.043
C1	C4	H6	121.383	C1	C4	H8	121.043
H2	C1	C3	118.102	H2	C1	C4	118.102
C3	C1	C4	123.795	H5	C3	H7	117.573
H6	C4	H8	117.573

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

using model chemistry: HSEh1PBE/CEP-31G

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	0.134
2	H	0.273
3	C	-0.599
4	C	-0.599
5	H	0.179
6	H	0.179
7	H	0.217
8	H	0.217

	x	y	z	Total
	0.000	0.000	0.064	0.064
CHELPG
AIM
ESP

<r²>	44.475
(<r²>)^1/2	6.669

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

using model chemistry: HSEh1PBE/CEP-31G

States and conformations

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