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	hartrees
Energy at 0K	-194.753751
Energy at 298.15K	-194.759977
HF Energy	-194.753751
Nuclear repulsion energy	146.810189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3126	14.99
2	A₁	3141	3039	11.76
3	A₁	3136	3035	20.89
4	A₁	3122	3021	4.64
5	A₁	1591	1539	2.89
6	A₁	1449	1402	0.62
7	A₁	1304	1262	2.87
8	A₁	1258	1217	0.14
9	A₁	925	895	0.03
10	A₁	493	477	0.01
11	A₁	204	197	0.15
12	A₂	986	954	0.00
13	A₂	868	840	0.00
14	A₂	587	568	0.00
15	A₂	258	249	0.00
16	B₁	1034	1000	48.32
17	B₁	887	858	60.40
18	B₁	844	817	26.30
19	B₁	628	607	10.97
20	B₁	157	152	1.39
21	B₂	3231	3126	3.09
22	B₂	3140	3038	6.23
23	B₂	3122	3021	0.21
24	B₂	1527	1477	5.98
25	B₂	1491	1442	4.63
26	B₂	1308	1265	0.00
27	B₂	1280	1239	0.13
28	B₂	1168	1130	1.10
29	B₂	1014	981	2.80
30	B₂	455	440	4.88

Atom	y (Å)	z (Å)
C1	0.000	0.262
H2	0.000	1.344
C3	1.240	-0.404
C4	-1.240	-0.404
C5	2.445	0.240
C6	-2.445	0.240
H7	1.238	-1.486
H8	-1.238	-1.486
H9	2.486	1.320
H10	3.374	-0.311
H11	-2.486	1.320
H12	-3.374	-0.311

	C1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.0821	1.4070	1.4070	2.4453	2.4453	2.1422	2.1422	2.7013	3.4223	2.7013	3.4223
H2	1.0821		2.1426	2.1426	2.6830	2.6830	3.0892	3.0892	2.4857	3.7582	2.4857	3.7582
C3	1.4070	2.1426		2.4792	1.3667	3.7406	1.0824	2.7042	2.1265	2.1364	4.1044	4.6145
C4	1.4070	2.1426	2.4792		3.7406	1.3667	2.7042	1.0824	4.1044	4.6145	2.1265	2.1364
C5	2.4453	2.6830	1.3667	3.7406		4.8905	2.1060	4.0680	1.0805	1.0800	5.0476	5.8453
C6	2.4453	2.6830	3.7406	1.3667	4.8905		4.0680	2.1060	5.0476	5.8453	1.0805	1.0800
H7	2.1422	3.0892	1.0824	2.7042	2.1060	4.0680		2.4770	3.0703	2.4373	4.6626	4.7597
H8	2.1422	3.0892	2.7042	1.0824	4.0680	2.1060	2.4770		4.6626	4.7597	3.0703	2.4373
H9	2.7013	2.4857	2.1265	4.1044	1.0805	5.0476	3.0703	4.6626		1.8572	4.9711	6.0823
H10	3.4223	3.7582	2.1364	4.6145	1.0800	5.8453	2.4373	4.7597	1.8572		6.0823	6.7480
H11	2.7013	2.4857	4.1044	2.1265	5.0476	1.0805	4.6626	3.0703	4.9711	6.0823		1.8572
H12	3.4223	3.7582	4.6145	2.1364	5.8453	1.0800	4.7597	2.4373	6.0823	6.7480	1.8572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	123.676	C1	C3	H7	118.173
C1	C4	H6	123.676	C1	C4	H8	118.173
C2	C1	C3	118.232	C2	C1	C4	118.232
C3	C1	C4	123.537	C3	C5	H9	120.231
C3	C5	H10	121.220	C4	H6	H11	120.231
C4	H6	H12	121.220	C5	C3	H7	118.151
H6	C4	H8	118.151	H9	C5	H10	118.550
H11	H6	H12	118.550

All results from a given calculation for C₅H₇ (1,3-pentadienyl radical)

using model chemistry: B3LYP/aug-cc-pVTZ

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 C5H7 (1,3-pentadienyl radical)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₇ (1,3-pentadienyl radical)