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	hartrees
Energy at 0K	-117.044302
Energy at 298.15K	-117.048569
HF Energy	-116.967380
Nuclear repulsion energy	64.232300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3294	3294	38.84
2	A₁	3186	3186	5.31
3	A₁	3171	3171	19.32
4	A₁	1544	1544	6.18
5	A₁	1285	1285	0.04
6	A₁	1043	1043	0.78
7	A₁	429	429	0.02
8	A₂	804	804	0.00
9	A₂	555	555	0.00
10	B₁	1021	1021	30.29
11	B₁	832	832	145.62
12	B₁	534	534	22.50
13	B₂	3286	3286	8.42
14	B₂	3168	3168	16.00
15	B₂	1525	1525	3.78
16	B₂	1440	1440	7.81
17	B₂	1205	1205	0.25
18	B₂	949	949	0.97

Atom	y (Å)	z (Å)
C1	0.000	0.450
H2	0.000	1.542
C3	1.245	-0.199
C4	-1.245	-0.199
H5	2.176	0.361
H6	-2.176	0.361
H7	1.312	-1.286
H8	-1.312	-1.286

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0915	1.4038	1.4038	2.1780	2.1780	2.1758	2.1758
H2	1.0915		2.1400	2.1400	2.4759	2.4759	3.1169	3.1169
C3	1.4038	2.1400		2.4892	1.0868	3.4663	1.0886	2.7779
C4	1.4038	2.1400	2.4892		3.4663	1.0868	2.7779	1.0886
H5	2.1780	2.4759	1.0868	3.4663		4.3523	1.8594	3.8572
H6	2.1780	2.4759	3.4663	1.0868	4.3523		3.8572	1.8594
H7	2.1758	3.1169	1.0886	2.7779	1.8594	3.8572		2.6239
H8	2.1758	3.1169	2.7779	1.0886	3.8572	1.8594	2.6239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.441	C1	C3	H7	121.098
C1	C4	H6	121.441	C1	C4	H8	121.098
H2	C1	C3	117.550	H2	C1	C4	117.550
C3	C1	C4	124.900	H5	C3	H7	117.461
H6	C4	H8	117.461

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

using model chemistry: B2PLYP/LANL2DZ

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	0.021
2	H	0.196
3	C	-0.504
4	C	-0.504
5	H	0.200
6	H	0.200
7	H	0.195
8	H	0.195

	x	y	z	Total
	0.000	0.000	0.060	0.060
CHELPG
AIM
ESP

<r²>	51.128
(<r²>)^1/2	7.150

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

using model chemistry: B2PLYP/LANL2DZ

States and conformations

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