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	hartrees
Energy at 0K	-115.788278
Energy at 298.15K	-115.792354
HF Energy	-115.788278
Nuclear repulsion energy	64.370576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3582	3170	0.00
2	A₁	3461	3063	0.20
3	A₁	3419	3026	0.42
4	A₁	1645	1456	0.48
5	A₁	1351	1196	0.18
6	A₁	1098	972	0.10
7	A₁	436	385	0.10
8	A₂	780	691	0.00
9	A₂	603	534	0.00
10	B₁	1073	949	8.04
11	B₁	791	700	35.18
12	B₁	552	489	6.06
13	B₂	3580	3169	0.12
14	B₂	3411	3018	21.42
15	B₂	1603	1419	1.03
16	B₂	1511	1337	5.53
17	B₂	1234	1092	2.99
18	B₂	989	876	0.49

Atom	y (Å)	z (Å)
C1	0.000	0.449
H2	0.000	1.548
C3	1.236	-0.199
C4	-1.236	-0.199
H5	2.175	0.363
H6	-2.175	0.363
H7	1.305	-1.292
H8	-1.305	-1.292

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0994	1.3952	1.3952	2.1772	2.1772	2.1755	2.1755
H2	1.0994		2.1400	2.1400	2.4776	2.4776	3.1256	3.1256
C3	1.3952	2.1400		2.4715	1.0946	3.4571	1.0953	2.7657
C4	1.3952	2.1400	2.4715		3.4571	1.0946	2.7657	1.0953
H5	2.1772	2.4776	1.0946	3.4571		4.3510	1.8695	3.8535
H6	2.1772	2.4776	3.4571	1.0946	4.3510		3.8535	1.8695
H7	2.1755	3.1256	1.0953	2.7657	1.8695	3.8535		2.6096
H8	2.1755	3.1256	2.7657	1.0953	3.8535	1.8695	2.6096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.490	C1	C3	H7	121.274
C1	C4	H6	121.490	C1	C4	H8	121.274
H2	C1	C3	117.659	H2	C1	C4	117.659
C3	C1	C4	124.682	H5	C3	H7	117.236
H6	C4	H8	117.236

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

using model chemistry: B3PW91/STO-3G

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	-0.096
2	H	0.081
3	C	-0.149
4	C	-0.149
5	H	0.079
6	H	0.079
7	H	0.077
8	H	0.077

	x	y	z	Total
	0.000	0.000	0.001	0.001
CHELPG
AIM
ESP

<r²>	49.830
(<r²>)^1/2	7.059

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

using model chemistry: B3PW91/STO-3G

States and conformations

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