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	hartrees
Energy at 0K	-194.614086
Energy at 298.15K	-194.620181
HF Energy	-194.614086
Nuclear repulsion energy	146.311156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3137	21.24
2	A₁	3086	3046	12.18
3	A₁	3080	3040	30.48
4	A₁	3065	3025	6.86
5	A₁	1557	1537	2.79
6	A₁	1417	1399	0.62
7	A₁	1279	1262	3.33
8	A₁	1238	1222	0.07
9	A₁	906	895	0.02
10	A₁	486	480	0.01
11	A₁	199	196	0.12
12	A₂	958	945	0.00
13	A₂	829	818	0.00
14	A₂	568	561	0.00
15	A₂	249	246	0.00
16	B₁	1005	992	50.19
17	B₁	854	843	38.27
18	B₁	815	805	42.07
19	B₁	609	601	10.55
20	B₁	150	148	1.42
21	B₂	3178	3137	5.09
22	B₂	3085	3045	10.87
23	B₂	3065	3025	0.24
24	B₂	1501	1481	1.88
25	B₂	1471	1451	7.09
26	B₂	1278	1261	0.00
27	B₂	1255	1239	0.31
28	B₂	1176	1161	0.75
29	B₂	992	979	2.69
30	B₂	448	442	4.47

Atom	y (Å)	z (Å)
C1	0.000	0.271
H2	0.000	1.361
C3	1.246	-0.393
C4	-1.246	-0.393
C5	2.463	0.229
C6	-2.463	0.229
H7	1.221	-1.484
H8	-1.221	-1.484
H9	2.541	1.313
H10	3.389	-0.336
H11	-2.541	1.313
H12	-3.389	-0.336

	C1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.0907	1.4114	1.4114	2.4630	2.4630	2.1376	2.1376	2.7466	3.4426	2.7466	3.4426
H2	1.0907		2.1514	2.1514	2.7107	2.7107	3.0961	3.0961	2.5417	3.7902	2.5417	3.7902
C3	1.4114	2.1514		2.4917	1.3662	3.7602	1.0914	2.6976	2.1416	2.1436	4.1534	4.6349
C4	1.4114	2.1514	2.4917		3.7602	1.3662	2.6976	1.0914	4.1534	4.6349	2.1416	2.1436
C5	2.4630	2.7107	1.3662	3.7602		4.9254	2.1150	4.0624	1.0871	1.0848	5.1200	5.8786
C6	2.4630	2.7107	3.7602	1.3662	4.9254		4.0624	2.1150	5.1200	5.8786	1.0871	1.0848
H7	2.1376	3.0961	1.0914	2.6976	2.1150	4.0624		2.4424	3.0924	2.4524	4.6879	4.7506
H8	2.1376	3.0961	2.6976	1.0914	4.0624	2.1150	2.4424		4.6879	4.7506	3.0924	2.4524
H9	2.7466	2.5417	2.1416	4.1534	1.0871	5.1200	3.0924	4.6879		1.8543	5.0824	6.1550
H10	3.4426	3.7902	2.1436	4.6349	1.0848	5.8786	2.4524	4.7506	1.8543		6.1550	6.7774
H11	2.7466	2.5417	4.1534	2.1416	5.1200	1.0871	4.6879	3.0924	5.0824	6.1550		1.8543
H12	3.4426	3.7902	4.6349	2.1436	5.8786	1.0848	4.7506	2.4524	6.1550	6.7774	1.8543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	123.629	C1	C3	H7	118.146
C1	C4	H6	123.629	C1	C4	H8	118.146
C2	C1	C3	118.265	C2	C1	C4	118.265
C3	C1	C4	123.471	C3	C5	H9	120.200
C3	C5	H10	121.267	C4	H6	H11	120.200
C4	H6	H12	121.267	C5	C3	H7	118.225
H6	C4	H8	118.225	H9	C5	H10	118.533
H11	H6	H12	118.533

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.010
2	H	0.090
3	C	0.170
4	C	0.170
5	C	-0.553
6	C	-0.553
7	H	0.091
8	H	0.091
9	H	0.114
10	H	0.128
11	H	0.114
12	H	0.128

<r²>	162.610
(<r²>)^1/2	12.752

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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