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	hartrees
Energy at 0K	-194.475927
Energy at 298.15K	-194.481981
HF Energy	-194.475927
Nuclear repulsion energy	146.093784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3135	14.55
2	A₁	3079	3041	7.97
3	A₁	3070	3032	28.51
4	A₁	3055	3018	4.52
5	A₁	1552	1533	2.65
6	A₁	1399	1383	1.10
7	A₁	1265	1249	3.80
8	A₁	1230	1215	0.22
9	A₁	897	886	0.00
10	A₁	482	476	0.00
11	A₁	194	192	0.12
12	A₂	950	938	0.00
13	A₂	826	816	0.00
14	A₂	564	557	0.00
15	A₂	254	251	0.00
16	B₁	997	985	48.12
17	B₁	854	843	37.84
18	B₁	812	802	42.84
19	B₁	606	599	10.59
20	B₁	152	150	1.46
21	B₂	3174	3135	2.78
22	B₂	3077	3040	5.35
23	B₂	3057	3020	0.29
24	B₂	1490	1472	1.47
25	B₂	1456	1438	8.86
26	B₂	1257	1241	0.04
27	B₂	1252	1237	0.05
28	B₂	1170	1156	1.00
29	B₂	978	967	3.25
30	B₂	437	431	4.33

Atom	y (Å)	z (Å)
C1	0.000	0.263
H2	0.000	1.354
C3	1.243	-0.406
C4	-1.243	-0.406
C5	2.456	0.242
C6	-2.456	0.242
H7	1.241	-1.498
H8	-1.241	-1.498
H9	2.494	1.331
H10	3.393	-0.313
H11	-2.494	1.331
H12	-3.393	-0.313

	C1	H2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.0913	1.4117	1.4117	2.4561	2.4561	2.1538	2.1538	2.7133	3.4413	2.7133	3.4413
H2	1.0913		2.1549	2.1549	2.6959	2.6959	3.1100	3.1100	2.4943	3.7801	2.4943	3.7801
C3	1.4117	2.1549		2.4865	1.3751	3.7556	1.0916	2.7134	2.1405	2.1517	4.1213	4.6371
C4	1.4117	2.1549	2.4865		3.7556	1.3751	2.7134	1.0916	4.1213	4.6371	2.1405	2.1517
C5	2.4561	2.6959	1.3751	3.7556		4.9120	2.1221	4.0858	1.0892	1.0887	5.0685	5.8751
C6	2.4561	2.6959	3.7556	1.3751	4.9120		4.0858	2.1221	5.0685	5.8751	1.0892	1.0887
H7	2.1538	3.1100	1.0916	2.7134	2.1221	4.0858		2.4818	3.0937	2.4568	4.6852	4.7830
H8	2.1538	3.1100	2.7134	1.0916	4.0858	2.1221	2.4818		4.6852	4.7830	3.0937	2.4568
H9	2.7133	2.4943	2.1405	4.1213	1.0892	5.0685	3.0937	4.6852		1.8729	4.9884	6.1121
H10	3.4413	3.7801	2.1517	4.6371	1.0887	5.8751	2.4568	4.7830	1.8729		6.1121	6.7858
H11	2.7133	2.4943	4.1213	2.1405	5.0685	1.0892	4.6852	3.0937	4.9884	6.1121		1.8729
H12	3.4413	3.7801	4.6371	2.1517	5.8751	1.0887	4.7830	2.4568	6.1121	6.7858	1.8729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	123.595	C1	C3	H7	118.156
C1	C4	H6	123.595	C1	C4	H8	118.156
C2	C1	C3	118.278	C2	C1	C4	118.278
C3	C1	C4	123.443	C3	C5	H9	120.139
C3	C5	H10	121.251	C4	H6	H11	120.139
C4	H6	H12	121.251	C5	C3	H7	118.249
H6	C4	H8	118.249	H9	C5	H10	118.610
H11	H6	H12	118.610

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

using model chemistry: PBEPBE/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	-0.025
2	H	0.065
3	C	-0.085
4	C	-0.085
5	C	-0.192
6	C	-0.192
7	H	0.076
8	H	0.076
9	H	0.081
10	H	0.101
11	H	0.081
12	H	0.101

<r²>	162.931
(<r²>)^1/2	12.764

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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