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	hartrees
Energy at 0K	-117.026941
Energy at 298.15K	-117.031319
HF Energy	-116.508614
Nuclear repulsion energy	65.538761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3324	3134	6.07
2	A₁	3216	3031	0.02
3	A₁	3211	3027	9.29
4	A₁	1553	1464	3.35
5	A₁	1316	1241	1.66
6	A₁	1071	1009	0.01
7	A₁	435	410	0.21
8	A₂	847	799	0.00
9	A₂	599	565	0.00
10	B₁	1079	1018	21.55
11	B₁	877	826	81.15
12	B₁	564	531	19.59
13	B₂	3322	3132	1.76
14	B₂	3207	3023	6.09
15	B₂	1516	1429	1.00
16	B₂	1428	1346	8.21
17	B₂	1144	1078	0.14
18	B₂	948	894	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.526
C3	1.212	-0.195
C4	-1.212	-0.195
H5	2.138	0.354
H6	-2.138	0.354
H7	1.267	-1.273
H8	-1.267	-1.273

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0826	1.3698	1.3698	2.1396	2.1396	2.1331	2.1331
H2	1.0826		2.1049	2.1049	2.4379	2.4379	3.0720	3.0720
C3	1.3698	2.1049		2.4237	1.0766	3.3944	1.0789	2.7029
C4	1.3698	2.1049	2.4237		3.3944	1.0766	2.7029	1.0789
H5	2.1396	2.4379	1.0766	3.3944		4.2756	1.8452	3.7734
H6	2.1396	2.4379	3.3944	1.0766	4.2756		3.7734	1.8452
H7	2.1331	3.0720	1.0789	2.7029	1.8452	3.7734		2.5338
H8	2.1331	3.0720	2.7029	1.0789	3.7734	1.8452	2.5338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.537	C1	C3	H7	120.710
C1	C4	H6	121.537	C1	C4	H8	120.710
H2	C1	C3	117.785	H2	C1	C4	117.785
C3	C1	C4	124.430	H5	C3	H7	117.753
H6	C4	H8	117.753

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

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