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	hartrees
Energy at 0K	-193.444530
Energy at 298.15K	-193.450865
HF Energy	-193.444530
Nuclear repulsion energy	146.721309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3375	3059	23.89
2	A₁	3295	2987	36.21
3	A₁	3289	2981	0.46
4	A₁	3278	2972	6.55
5	A₁	1650	1496	4.00
6	A₁	1540	1396	0.05
7	A₁	1345	1219	0.53
8	A₁	1299	1177	0.93
9	A₁	972	881	0.07
10	A₁	510	463	0.02
11	A₁	217	197	0.12
12	A₂	1003	909	0.00
13	A₂	866	785	0.00
14	A₂	594	538	0.00
15	A₂	259	235	0.00
16	B₁	1049	951	57.94
17	B₁	889	806	45.90
18	B₁	855	775	45.87
19	B₁	635	576	10.64
20	B₁	164	149	1.55
21	B₂	3374	3059	7.76
22	B₂	3285	2978	8.30
23	B₂	3279	2972	9.97
24	B₂	1622	1470	1.04
25	B₂	1600	1450	6.03
26	B₂	1403	1272	0.04
27	B₂	1282	1162	0.78
28	B₂	1204	1092	0.58
29	B₂	1075	974	0.63
30	B₂	482	437	1.57

Atom	y (Å)	z (Å)
C1	0.000	0.257
H2	0.000	1.330
C3	1.244	-0.406
C4	-1.244	-0.406
C5	2.459	0.244
C6	-2.459	0.244
H7	1.245	-1.478
H8	-1.245	-1.478
H9	2.502	1.314
H10	3.382	-0.301
H11	-2.502	1.314
H12	-3.382	-0.301

	C1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.0724	1.4099	1.4099	2.4595	2.4595	2.1362	2.1362	2.7157	3.4279	2.7157	3.4279
H2	1.0724		2.1354	2.1354	2.6886	2.6886	3.0719	3.0719	2.5016	3.7547	2.5016	3.7547
C3	1.4099	2.1354		2.4887	1.3776	3.7602	1.0729	2.7107	2.1305	2.1403	4.1219	4.6276
C4	1.4099	2.1354	2.4887		3.7602	1.3776	2.7107	1.0729	4.1219	4.6276	2.1305	2.1403
C5	2.4595	2.6886	1.3776	3.7602		4.9188	2.1072	4.0852	1.0717	1.0714	5.0752	5.8668
C6	2.4595	2.6886	3.7602	1.3776	4.9188		4.0852	2.1072	5.0752	5.8668	1.0717	1.0714
H7	2.1362	3.0719	1.0729	2.7107	2.1072	4.0852		2.4901	3.0625	2.4399	4.6730	4.7746
H8	2.1362	3.0719	2.7107	1.0729	4.0852	2.1072	2.4901		4.6730	4.7746	3.0625	2.4399
H9	2.7157	2.5016	2.1305	4.1219	1.0717	5.0752	3.0625	4.6730		1.8399	5.0031	6.1014
H10	3.4279	3.7547	2.1403	4.6276	1.0714	5.8668	2.4399	4.7746	1.8399		6.1014	6.7641
H11	2.7157	2.5016	4.1219	2.1305	5.0752	1.0717	4.6730	3.0625	5.0031	6.1014		1.8399
H12	3.4279	3.7547	4.6276	2.1403	5.8668	1.0714	4.7746	2.4399	6.1014	6.7641	1.8399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	123.837	C1	C3	H7	118.087
C1	C4	H6	123.837	C1	C4	H8	118.087
C2	C1	C3	118.049	C2	C1	C4	118.049
C3	C1	C4	123.902	C3	C5	H9	120.368
C3	C5	H10	121.331	C4	H6	H11	120.368
C4	H6	H12	121.331	C5	C3	H7	118.076
H6	C4	H8	118.076	H9	C5	H10	118.300
H11	H6	H12	118.300

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

using model chemistry: HF/Def2TZVPP

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	0.024
2	H	0.049
3	C	-0.102
4	C	-0.102
5	C	-0.131
6	C	-0.131
7	H	0.061
8	H	0.061
9	H	0.060
10	H	0.075
11	H	0.060
12	H	0.075

<r²>	161.893
(<r²>)^1/2	12.724

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

using model chemistry: HF/Def2TZVPP

States and conformations

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