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	hartrees
Energy at 0K	-195.235061
Energy at 298.15K	-195.242225
Nuclear repulsion energy	155.210478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	3080	7.23
2	A	3030	3018	10.47
3	A	3022	3010	16.19
4	A	3021	3009	37.27
5	A	3020	3008	37.35
6	A	2961	2949	24.07
7	A	2938	2927	22.43
8	A	2924	2913	40.44
9	A	1982	1975	28.67
10	A	1470	1465	4.95
11	A	1461	1455	7.40
12	A	1451	1446	0.14
13	A	1435	1430	5.25
14	A	1380	1375	3.98
15	A	1342	1336	15.23
16	A	1293	1288	1.95
17	A	1255	1251	0.07
18	A	1122	1118	1.04
19	A	1073	1069	1.85
20	A	1053	1048	2.86
21	A	996	992	0.14
22	A	969	966	0.33
23	A	874	870	13.92
24	A	834	830	50.79
25	A	811	808	2.70
26	A	774	771	2.79
27	A	618	615	2.87
28	A	508	506	4.13
29	A	350	348	3.55
30	A	322	321	6.70
31	A	235	234	0.05
32	A	147	147	0.34
33	A	95	95	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.381	0.517	0.001
C2	1.552	-1.013	-0.001
C3	-0.062	1.012	-0.001
C4	-1.142	0.263	-0.001
C5	-2.226	-0.477	0.001
H6	1.894	0.952	-0.875
H7	1.890	0.949	0.881
H8	1.083	-1.467	0.884
H9	2.618	-1.283	0.003
H10	1.090	-1.464	-0.890
H11	-0.192	2.101	-0.002
H12	-2.700	-0.798	0.932
H13	-2.701	-0.802	-0.929

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5393	1.5253	2.5348	3.7407	1.1043	1.1044	2.1914	2.1838	2.1915	2.2320	4.3869	4.3890
C2	1.5393		2.5896	2.9810	3.8159	2.1773	2.1773	1.0993	1.0994	1.0993	3.5689	4.3586	4.3587
C3	1.5253	2.5896		1.3133	2.6261	2.1429	2.1427	2.8701	3.5281	2.8717	1.0966	3.3319	3.3335
C4	2.5348	2.9810	1.3133		1.3128	3.2324	3.2307	2.9540	4.0652	2.9584	2.0680	2.1037	2.1039
C5	3.7407	3.8159	2.6261	1.3128		4.4470	4.4436	3.5648	4.9105	3.5720	3.2831	1.0932	1.0932
H6	1.1043	2.1773	2.1429	3.2324	4.4470		1.7553	3.0983	2.5075	2.5463	2.5358	5.2368	4.9182
H7	1.1044	2.1773	2.1427	3.2307	4.4436	1.7553		2.5473	2.5063	3.0983	2.5375	4.9112	5.2360
H8	2.1914	1.0993	2.8701	2.9540	3.5648	3.0983	2.5473		1.7795	1.7736	3.8907	3.8419	4.2482
H9	2.1838	1.0994	3.5281	4.0652	4.9105	2.5075	2.5063	1.7795		1.7795	4.3980	5.4203	5.4217
H10	2.1915	1.0993	2.8717	2.9584	3.5720	2.5463	3.0983	1.7736	1.7795		3.8907	4.2571	3.8485
H11	2.2320	3.5689	1.0966	2.0680	3.2831	2.5358	2.5375	3.8907	4.3980	3.8907		3.9449	3.9467
H12	4.3869	4.3586	3.3319	2.1037	1.0932	5.2368	4.9112	3.8419	5.4203	4.2571	3.9449		1.8605
H13	4.3890	4.3587	3.3335	2.1039	1.0932	4.9182	5.2360	4.2482	5.4217	3.8485	3.9467	1.8605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.209	C1	C2	H9	110.597
C1	C2	H10	111.214	C1	C3	C4	126.339
C1	C3	H11	115.730	C2	C1	C3	115.338
C2	C1	H6	109.799	C2	C1	H7	109.797
C3	C1	H6	108.087	C3	C1	H7	108.070
C3	C4	C5	179.581	C4	C3	H11	117.931
C4	C5	H12	121.671	C4	C5	H13	121.696
H6	C1	H7	105.253	H8	C2	H9	108.064
H8	C2	H10	107.551	H9	C2	H10	108.065
H12	C5	H13	116.633

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: BLYP/6-311G**

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	-0.186
2	C	-0.297
3	C	-0.163
4	C	0.023
5	C	-0.262
6	H	0.112
7	H	0.112
8	H	0.109
9	H	0.100
10	H	0.109
11	H	0.111
12	H	0.116
13	H	0.116

	x	y	z	Total
	0.432	0.087	0.002	0.440
CHELPG
AIM
ESP

	x	y	z
x	12.094	2.273	-0.000
y	2.273	8.336	-0.001
z	-0.000	-0.001	6.197

<r²>	148.250
(<r²>)^1/2	12.176

All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)