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	hartrees
Energy at 0K	-117.221427
Energy at 298.15K	-117.225667
HF Energy	-117.221427
Nuclear repulsion energy	64.876117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3137	18.54
2	A₁	3174	3042	2.59
3	A₁	3161	3029	16.61
4	A₁	1529	1465	2.16
5	A₁	1278	1224	0.84
6	A₁	1043	1000	0.11
7	A₁	422	405	0.02
8	A₂	778	745	0.00
9	A₂	552	529	0.00
10	B₁	1011	969	17.02
11	B₁	802	769	75.95
12	B₁	532	509	13.18
13	B₂	3271	3134	5.12
14	B₂	3167	3035	9.02
15	B₂	1526	1463	0.11
16	B₂	1423	1364	5.87
17	B₂	1219	1168	0.00
18	B₂	934	895	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.533
C3	1.228	-0.196
C4	-1.228	-0.196
H5	2.158	0.361
H6	-2.158	0.361
H7	1.296	-1.280
H8	-1.296	-1.280

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0901	1.3844	1.3844	2.1600	2.1600	2.1563	2.1563
H2	1.0901		2.1209	2.1209	2.4560	2.4560	3.0977	3.0977
C3	1.3844	2.1209		2.4563	1.0845	3.4322	1.0865	2.7472
C4	1.3844	2.1209	2.4563		3.4322	1.0845	2.7472	1.0865
H5	2.1600	2.4560	1.0845	3.4322		4.3169	1.8545	3.8248
H6	2.1600	2.4560	3.4322	1.0845	4.3169		3.8248	1.8545
H7	2.1563	3.0977	1.0865	2.7472	1.8545	3.8248		2.5921
H8	2.1563	3.0977	2.7472	1.0865	3.8248	1.8545	2.5921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.584	C1	C3	H7	121.071
C1	C4	H6	121.584	C1	C4	H8	121.071
H2	C1	C3	117.488	H2	C1	C4	117.488
C3	C1	C4	125.024	H5	C3	H7	117.345
H6	C4	H8	117.345

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

using model chemistry: B3PW91/6-31G**

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	-0.055
2	H	0.119
3	C	-0.286
4	C	-0.286
5	H	0.129
6	H	0.129
7	H	0.126
8	H	0.126

	x	y	z	Total
	0.000	0.000	0.059	0.059
CHELPG
AIM
ESP

<r²>	49.979
(<r²>)^1/2	7.070

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

using model chemistry: B3PW91/6-31G**

States and conformations

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