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	hartrees
Energy at 0K	-194.669320
Energy at 298.15K	-194.675500
HF Energy	-194.669320
Nuclear repulsion energy	147.066745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3115	15.85
2	A₁	3171	3031	27.00
3	A₁	3166	3026	1.15
4	A₁	3157	3018	11.00
5	A₁	1609	1539	2.81
6	A₁	1449	1385	1.24
7	A₁	1314	1256	3.02
8	A₁	1261	1206	0.40
9	A₁	930	889	0.00
10	A₁	498	476	0.01
11	A₁	211	202	0.17
12	A₂	983	940	0.00
13	A₂	867	829	0.00
14	A₂	587	561	0.00
15	A₂	228	218	0.00
16	B₁	1023	978	44.05
17	B₁	879	840	89.72
18	B₁	828	792	8.18
19	B₁	623	596	9.86
20	B₁	148	142	1.26
21	B₂	3258	3115	3.23
22	B₂	3164	3025	6.93
23	B₂	3157	3018	0.74
24	B₂	1535	1468	6.01
25	B₂	1478	1413	7.25
26	B₂	1301	1244	0.00
27	B₂	1299	1242	0.16
28	B₂	1144	1094	0.26
29	B₂	1017	972	3.60
30	B₂	463	443	4.81

Atom	y (Å)	z (Å)
C1	0.000	0.263
H2	0.000	1.345
C3	1.237	-0.405
C4	-1.237	-0.405
C5	2.434	0.240
C6	-2.434	0.240
H7	1.237	-1.487
H8	-1.237	-1.487
H9	2.469	1.321
H10	3.365	-0.308
H11	-2.469	1.321
H12	-3.365	-0.308

	C1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.0823	1.4060	1.4060	2.4345	2.4345	2.1436	2.1436	2.6857	3.4131	2.6857	3.4131
H2	1.0823		2.1434	2.1434	2.6735	2.6735	3.0912	3.0912	2.4688	3.7493	2.4688	3.7493
C3	1.4060	2.1434		2.4743	1.3601	3.7279	1.0826	2.7008	2.1200	2.1300	4.0879	4.6032
C4	1.4060	2.1434	2.4743		3.7279	1.3601	2.7008	1.0826	4.0879	4.6032	2.1200	2.1300
C5	2.4345	2.6735	1.3601	3.7279		4.8689	2.1021	4.0578	1.0810	1.0802	5.0208	5.8253
C6	2.4345	2.6735	3.7279	1.3601	4.8689		4.0578	2.1021	5.0208	5.8253	1.0810	1.0802
H7	2.1436	3.0912	1.0826	2.7008	2.1021	4.0578		2.4743	3.0664	2.4328	4.6497	4.7508
H8	2.1436	3.0912	2.7008	1.0826	4.0578	2.1021	2.4743		4.6497	4.7508	3.0664	2.4328
H9	2.6857	2.4688	2.1200	4.0879	1.0810	5.0208	3.0664	4.6497		1.8592	4.9374	6.0568
H10	3.4131	3.7493	2.1300	4.6032	1.0802	5.8253	2.4328	4.7508	1.8592		6.0568	6.7300
H11	2.6857	2.4688	4.0879	2.1200	5.0208	1.0810	4.6497	3.0664	4.9374	6.0568		1.8592
H12	3.4131	3.7493	4.6032	2.1300	5.8253	1.0802	4.7508	2.4328	6.0568	6.7300	1.8592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	123.313	C1	C3	H7	118.365
C1	C4	H6	123.313	C1	C4	H8	118.365
C2	C1	C3	118.366	C2	C1	C4	118.366
C3	C1	C4	123.269	C3	C5	H9	120.137
C3	C5	H10	121.162	C4	H6	H11	120.137
C4	H6	H12	121.162	C5	C3	H7	118.322
H6	C4	H8	118.322	H9	C5	H10	118.702
H11	H6	H12	118.702

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.096
2	H	0.117
3	C	-0.071
4	C	-0.071
5	C	-0.291
6	C	-0.291
7	H	0.123
8	H	0.123
9	H	0.113
10	H	0.115
11	H	0.113
12	H	0.115

<r²>	160.673
(<r²>)^1/2	12.676

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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