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	hartrees
Energy at 0K	-19.321898
Energy at 298.15K	-19.326188
HF Energy	-19.321898
Nuclear repulsion energy	35.697122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3430	3080	56.55
2	A₁	3358	3016	11.74
3	A₁	3331	2992	17.80
4	A₁	1627	1461	1.86
5	A₁	1332	1196	0.19
6	A₁	1061	953	0.03
7	A₁	440	395	0.09
8	A₂	774	695	0.00
9	A₂	567	509	0.00
10	B₁	1040	934	31.25
11	B₁	802	720	131.75
12	B₁	542	486	19.38
13	B₂	3421	3072	16.82
14	B₂	3328	2988	36.36
15	B₂	1628	1462	0.00
16	B₂	1508	1354	1.94
17	B₂	1257	1129	0.01
18	B₂	975	875	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.465
H2	0.000	1.547
C3	1.246	-0.205
C4	-1.246	-0.205
H5	2.177	0.346
H6	-2.177	0.346
H7	1.298	-1.286
H8	-1.298	-1.286

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0826	1.4140	1.4140	2.1806	2.1806	2.1792	2.1792
H2	1.0826		2.1496	2.1496	2.4870	2.4870	3.1162	3.1162
C3	1.4140	2.1496		2.4911	1.0821	3.4668	1.0822	2.7638
C4	1.4140	2.1496	2.4911		3.4668	1.0821	2.7638	1.0822
H5	2.1806	2.4870	1.0821	3.4668		4.3547	1.8530	3.8392
H6	2.1806	2.4870	3.4668	1.0821	4.3547		3.8392	1.8530
H7	2.1792	3.1162	1.0822	2.7638	1.8530	3.8392		2.5962
H8	2.1792	3.1162	2.7638	1.0822	3.8392	1.8530	2.5962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.186	C1	C3	H7	121.039
C1	C4	H6	121.186	C1	C4	H8	121.039
H2	C1	C3	118.254	H2	C1	C4	118.254
C3	C1	C4	123.491	H5	C3	H7	117.775
H6	C4	H8	117.775

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

using model chemistry: HF/CEP-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	0.124
2	H	0.265
3	C	-0.574
4	C	-0.574
5	H	0.176
6	H	0.176
7	H	0.203
8	H	0.203

	x	y	z	Total
	0.000	0.000	0.050	0.050
CHELPG
AIM
ESP

<r²>	44.379
(<r²>)^1/2	6.662

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

using model chemistry: HF/CEP-31G*

States and conformations

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