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	hartrees
Energy at 0K	-117.318106
Energy at 298.15K	-117.322387
HF Energy	-117.318106
Nuclear repulsion energy	65.125527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3134	15.32
2	A₁	3143	3045	4.79
3	A₁	3130	3032	11.52
4	A₁	1522	1475	2.86
5	A₁	1275	1235	1.16
6	A₁	1040	1007	0.01
7	A₁	430	417	0.11
8	A₂	800	775	0.00
9	A₂	554	537	0.00
10	B₁	1017	985	18.62
11	B₁	826	800	71.76
12	B₁	532	515	16.16
13	B₂	3233	3132	4.44
14	B₂	3137	3039	7.16
15	B₂	1515	1468	1.36
16	B₂	1429	1385	5.20
17	B₂	1208	1170	0.55
18	B₂	940	911	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.441
H2	0.000	1.526
C3	1.224	-0.195
C4	-1.224	-0.195
H5	2.149	0.361
H6	-2.149	0.361
H7	1.292	-1.275
H8	-1.292	-1.275

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0851	1.3796	1.3796	2.1504	2.1504	2.1479	2.1479
H2	1.0851		2.1123	2.1123	2.4443	2.4443	3.0846	3.0846
C3	1.3796	2.1123		2.4482	1.0794	3.4186	1.0816	2.7380
C4	1.3796	2.1123	2.4482		3.4186	1.0794	2.7380	1.0816
H5	2.1504	2.4443	1.0794	3.4186		4.2978	1.8469	3.8102
H6	2.1504	2.4443	3.4186	1.0794	4.2978		3.8102	1.8469
H7	2.1479	3.0846	1.0816	2.7380	1.8469	3.8102		2.5842
H8	2.1479	3.0846	2.7380	1.0816	3.8102	1.8469	2.5842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.489	C1	C3	H7	121.071
C1	C4	H6	121.489	C1	C4	H8	121.071
H2	C1	C3	117.466	H2	C1	C4	117.466
C3	C1	C4	125.068	H5	C3	H7	117.441
H6	C4	H8	117.441

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

using model chemistry: B3LYP/cc-pVQZ

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	-0.133
2	H	0.127
3	C	-0.200
4	C	-0.200
5	H	0.110
6	H	0.110
7	H	0.093
8	H	0.093

	x	y	z	Total
	0.000	0.000	0.060	0.060
CHELPG
AIM
ESP

<r²>	50.174
(<r²>)^1/2	7.083

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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