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	hartrees
Energy at 0K	-194.615035
Energy at 298.15K	-194.621127
HF Energy	-194.615035
Nuclear repulsion energy	146.207441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3141	22.43
2	A₁	3094	3049	16.40
3	A₁	3088	3043	29.11
4	A₁	3072	3028	8.89
5	A₁	1561	1539	2.81
6	A₁	1421	1400	0.72
7	A₁	1282	1264	3.43
8	A₁	1239	1221	0.15
9	A₁	908	895	0.02
10	A₁	488	481	0.00
11	A₁	200	197	0.10
12	A₂	955	941	0.00
13	A₂	822	810	0.00
14	A₂	567	559	0.00
15	A₂	248	244	0.00
16	B₁	1003	988	49.76
17	B₁	847	835	40.80
18	B₁	809	797	47.04
19	B₁	607	598	11.26
20	B₁	150	148	1.52
21	B₂	3186	3141	5.03
22	B₂	3092	3047	9.90
23	B₂	3072	3027	0.37
24	B₂	1504	1482	1.53
25	B₂	1474	1452	8.27
26	B₂	1282	1263	0.01
27	B₂	1258	1240	0.06
28	B₂	1179	1162	0.82
29	B₂	995	981	3.39
30	B₂	450	443	4.15

Atom	y (Å)	z (Å)
C1	0.000	0.272
H2	0.000	1.363
C3	1.247	-0.392
C4	-1.247	-0.392
C5	2.465	0.228
C6	-2.465	0.228
H7	1.222	-1.484
H8	-1.222	-1.484
H9	2.545	1.313
H10	3.391	-0.340
H11	-2.545	1.313
H12	-3.391	-0.340

	C1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.0915	1.4123	1.4123	2.4652	2.4652	2.1390	2.1390	2.7500	3.4452	2.7500	3.4452
H2	1.0915		2.1528	2.1528	2.7137	2.7137	3.0983	3.0983	2.5456	3.7941	2.5456	3.7941
C3	1.4123	2.1528		2.4934	1.3668	3.7630	1.0924	2.6993	2.1432	2.1444	4.1576	4.6375
C4	1.4123	2.1528	2.4934		3.7630	1.3668	2.6993	1.0924	4.1576	4.6375	2.1432	2.1444
C5	2.4652	2.7137	1.3668	3.7630		4.9297	2.1158	4.0648	1.0882	1.0858	5.1262	5.8828
C6	2.4652	2.7137	3.7630	1.3668	4.9297		4.0648	2.1158	5.1262	5.8828	1.0882	1.0858
H7	2.1390	3.0983	1.0924	2.6993	2.1158	4.0648		2.4436	3.0945	2.4522	4.6920	4.7522
H8	2.1390	3.0983	2.6993	1.0924	4.0648	2.1158	2.4436		4.6920	4.7522	3.0945	2.4522
H9	2.7500	2.5456	2.1432	4.1576	1.0882	5.1262	3.0945	4.6920		1.8565	5.0903	6.1615
H10	3.4452	3.7941	2.1444	4.6375	1.0858	5.8828	2.4522	4.7522	1.8565		6.1615	6.7810
H11	2.7500	2.5456	4.1576	2.1432	5.1262	1.0882	4.6920	3.0945	5.0903	6.1615		1.8565
H12	3.4452	3.7941	4.6375	2.1444	5.8828	1.0858	4.7522	2.4522	6.1615	6.7810	1.8565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	125.003	C1	C3	H7	116.718
C1	C4	H6	125.003	C1	C4	H8	116.718
C2	C1	C3	118.025	C2	C1	C4	118.025
C3	C1	C4	123.951	C3	C5	H9	121.204
C3	C5	H10	121.510	C4	H6	H11	121.204
C4	H6	H12	121.510	C5	C3	H7	118.279
H6	C4	H8	118.279	H9	C5	H10	117.285
H11	H6	H12	117.285

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

using model chemistry: B97D3/TZVP

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	-0.076
2	H	0.099
3	C	-0.067
4	C	-0.067
5	C	-0.262
6	C	-0.262
7	H	0.097
8	H	0.097
9	H	0.110
10	H	0.110
11	H	0.110
12	H	0.110

<r²>	162.735
(<r²>)^1/2	12.757

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

using model chemistry: B97D3/TZVP

States and conformations

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