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	hartrees
Energy at 0K	-117.222058
Energy at 298.15K	-117.226299
HF Energy	-117.222058
Nuclear repulsion energy	64.681669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3151	13.30
2	A₁	3160	3049	0.05
3	A₁	3152	3042	16.22
4	A₁	1498	1446	2.22
5	A₁	1264	1220	1.32
6	A₁	1036	1000	0.07
7	A₁	422	407	0.02
8	A₂	777	750	0.00
9	A₂	549	530	0.00
10	B₁	1007	971	16.93
11	B₁	800	772	62.18
12	B₁	529	510	12.89
13	B₂	3263	3149	3.55
14	B₂	3152	3041	7.00
15	B₂	1507	1454	0.17
16	B₂	1398	1349	6.67
17	B₂	1215	1172	0.11
18	B₂	923	890	0.13

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.540
C3	1.230	-0.196
C4	-1.230	-0.196
H5	2.164	0.368
H6	-2.164	0.368
H7	1.298	-1.288
H8	-1.298	-1.288

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0967	1.3865	1.3865	2.1658	2.1658	2.1637	2.1637
H2	1.0967		2.1277	2.1277	2.4612	2.4612	3.1113	3.1113
C3	1.3865	2.1277		2.4607	1.0914	3.4414	1.0937	2.7543
C4	1.3865	2.1277	2.4607		3.4414	1.0914	2.7543	1.0937
H5	2.1658	2.4612	1.0914	3.4414		4.3290	1.8688	3.8384
H6	2.1658	2.4612	3.4414	1.0914	4.3290		3.8384	1.8688
H7	2.1637	3.1113	1.0937	2.7543	1.8688	3.8384		2.5968
H8	2.1637	3.1113	2.7543	1.0937	3.8384	1.8688	2.5968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.405	C1	C3	H7	121.022
C1	C4	H6	121.405	C1	C4	H8	121.022
H2	C1	C3	117.455	H2	C1	C4	117.455
C3	C1	C4	125.089	H5	C3	H7	117.573
H6	C4	H8	117.573

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.121
2	H	0.015
3	C	-0.036
4	C	-0.036
5	H	0.048
6	H	0.048
7	H	0.041
8	H	0.041

	x	y	z	Total
	0.000	0.000	0.061	0.061
CHELPG
AIM
ESP

<r²>	50.352
(<r²>)^1/2	7.096

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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