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	hartrees
Energy at 0K	-194.747395
Energy at 298.15K	-194.753610
HF Energy	-194.747395
Nuclear repulsion energy	146.661898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3125	17.27
2	A₁	3146	3037	19.82
3	A₁	3142	3034	15.78
4	A₁	3127	3019	6.71
5	A₁	1592	1537	3.11
6	A₁	1450	1400	0.78
7	A₁	1307	1262	3.05
8	A₁	1259	1216	0.27
9	A₁	926	894	0.01
10	A₁	495	478	0.00
11	A₁	205	198	0.12
12	A₂	986	952	0.00
13	A₂	862	832	0.00
14	A₂	587	566	0.00
15	A₂	256	247	0.00
16	B₁	1031	995	51.49
17	B₁	880	849	70.77
18	B₁	838	809	28.39
19	B₁	626	604	12.40
20	B₁	156	151	1.55
21	B₂	3236	3124	3.54
22	B₂	3144	3035	6.19
23	B₂	3127	3019	0.30
24	B₂	1527	1474	5.55
25	B₂	1492	1440	6.06
26	B₂	1311	1265	0.03
27	B₂	1282	1238	0.00
28	B₂	1171	1131	1.01
29	B₂	1017	981	3.57
30	B₂	458	442	4.45

Atom	y (Å)	z (Å)
C1	0.000	0.272
H2	0.000	1.359
C3	1.245	-0.390
C4	-1.245	-0.390
C5	2.458	0.226
C6	-2.458	0.226
H7	1.221	-1.478
H8	-1.221	-1.478
H9	2.541	1.307
H10	3.379	-0.340
H11	-2.541	1.307
H12	-3.379	-0.340

	C1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.0872	1.4102	1.4102	2.4580	2.4580	2.1339	2.1339	2.7435	3.4341	2.7435	3.4341
H2	1.0872		2.1472	2.1472	2.7061	2.7061	3.0887	3.0887	2.5413	3.7822	2.5413	3.7822
C3	1.4102	2.1472		2.4900	1.3603	3.7535	1.0879	2.6954	2.1353	2.1348	4.1488	4.6245
C4	1.4102	2.1472	2.4900		3.7535	1.3603	2.6954	1.0879	4.1488	4.6245	2.1353	2.1348
C5	2.4580	2.7061	1.3603	3.7535		4.9151	2.1054	4.0544	1.0838	1.0815	5.1138	5.8641
C6	2.4580	2.7061	3.7535	1.3603	4.9151		4.0544	2.1054	5.1138	5.8641	1.0838	1.0815
H7	2.1339	3.0887	1.0879	2.6954	2.1054	4.0544		2.4425	3.0816	2.4398	4.6806	4.7392
H8	2.1339	3.0887	2.6954	1.0879	4.0544	2.1054	2.4425		4.6806	4.7392	3.0816	2.4398
H9	2.7435	2.5413	2.1353	4.1488	1.0838	5.1138	3.0816	4.6806		1.8477	5.0816	6.1447
H10	3.4341	3.7822	2.1348	4.6245	1.0815	5.8641	2.4398	4.7392	1.8477		6.1447	6.7584
H11	2.7435	2.5413	4.1488	2.1353	5.1138	1.0838	4.6806	3.0816	5.0816	6.1447		1.8477
H12	3.4341	3.7822	4.6245	2.1348	5.8641	1.0815	4.7392	2.4398	6.1447	6.7584	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	125.036	C1	C3	H7	116.761
C1	C4	H6	125.036	C1	C4	H8	116.761
C2	C1	C3	118.010	C2	C1	C4	118.010
C3	C1	C4	123.980	C3	C5	H9	121.358
C3	C5	H10	121.495	C4	H6	H11	121.358
C4	H6	H12	121.495	C5	C3	H7	118.203
H6	C4	H8	118.203	H9	C5	H10	117.147
H11	H6	H12	117.147

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

using model chemistry: B3LYP/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	-0.093
2	H	0.119
3	C	-0.091
4	C	-0.091
5	C	-0.271
6	C	-0.271
7	H	0.116
8	H	0.116
9	H	0.117
10	H	0.116
11	H	0.117
12	H	0.116

<r²>	162.082
(<r²>)^1/2	12.731

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

using model chemistry: B3LYP/TZVP

States and conformations

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