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	hartrees
Energy at 0K	-195.062375
Energy at 298.15K	-195.069898
Nuclear repulsion energy	155.369850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3104	16.05
2	A	3185	3029	3.70
3	A	3174	3019	6.26
4	A	3048	2898	21.72
5	A	1754	1668	0.68
6	A	1498	1424	7.05
7	A	1465	1393	0.01
8	A	1331	1266	0.03
9	A	1278	1215	0.07
10	A	1098	1045	1.51
11	A	1040	989	10.03
12	A	947	901	40.35
13	A	925	880	5.64
14	A	687	653	9.12
15	A	373	355	0.46
16	A	299	285	0.14
17	A	89	84	0.01
18	A	3264	3104	19.80
19	A	3185	3029	10.20
20	A	3174	3019	27.30
21	A	3094	2943	15.02
22	A	1741	1656	19.58
23	A	1471	1399	3.73
24	A	1345	1279	0.09
25	A	1314	1249	4.94
26	A	1186	1128	3.68
27	A	1043	992	14.49
28	A	987	938	2.85
29	A	946	900	39.13
30	A	903	858	9.79
31	A	617	587	11.48
32	A	455	433	2.82
33	A	104	99	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.663
C2	0.000	1.246	-0.178
C3	0.000	-1.246	-0.178
C4	0.961	2.166	-0.176
C5	-0.961	-2.166	-0.176
H6	-0.884	-0.010	1.316
H7	0.884	0.010	1.316
H8	-0.858	1.366	-0.841
H9	0.858	-1.366	-0.841
H10	0.913	3.046	-0.811
H11	-0.913	-3.046	-0.811
H12	1.834	2.076	0.468
H13	-1.834	-2.076	0.468

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5033	1.5033	2.5139	2.5139	1.0990	1.0990	2.2052	2.2052	3.5052	3.5052	2.7769	2.7769
C2	1.5033		2.4915	1.3309	3.5446	2.1426	2.1313	1.0904	2.8273	2.1156	4.4332	2.1144	3.8489
C3	1.5033	2.4915		3.5446	1.3309	2.1313	2.1426	2.8273	1.0904	4.4332	2.1156	3.8489	2.1144
C4	2.5139	1.3309	3.5446		4.7396	3.2195	2.6234	2.0955	3.5953	1.0865	5.5752	1.0883	5.1207
C5	2.5139	3.5446	1.3309	4.7396		2.6234	3.2195	3.5953	2.0955	5.5752	1.0865	5.1207	1.0883
H6	1.0990	2.1426	2.1313	3.2195	2.6234		1.7677	2.5586	3.0862	4.1345	3.7076	3.5293	2.4272
H7	1.0990	2.1313	2.1426	2.6234	3.2195	1.7677		3.0862	2.5586	3.7076	4.1345	2.4272	3.5293
H8	2.2052	1.0904	2.8273	2.0955	3.5953	2.5586	3.0862		3.2251	2.4413	4.4120	3.0762	3.8092
H9	2.2052	2.8273	1.0904	3.5953	2.0955	3.0862	2.5586	3.2251		4.4120	2.4413	3.8092	3.0762
H10	3.5052	2.1156	4.4332	1.0865	5.5752	4.1345	3.7076	2.4413	4.4120		6.3598	1.8509	5.9512
H11	3.5052	4.4332	2.1156	5.5752	1.0865	3.7076	4.1345	4.4120	2.4413	6.3598		5.9512	1.8509
H12	2.7769	2.1144	3.8489	1.0883	5.1207	3.5293	2.4272	3.0762	3.8092	1.8509	5.9512		5.5400
H13	2.7769	3.8489	2.1144	5.1207	1.0883	2.4272	3.5293	3.8092	3.0762	5.9512	1.8509	5.5400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.891	C1	C2	H8	115.554
C1	C3	C5	124.891	C1	C3	H9	115.554
C2	C1	C3	111.925	C2	C1	H6	109.876
C2	C1	H7	108.983	C2	C4	H10	121.806
C2	C4	H12	121.534	C3	C1	H6	108.983
C3	C1	H7	109.876	C3	C5	H11	121.806
C3	C5	H13	121.534	C4	C2	H8	119.546
C5	C3	H9	119.546	H6	C1	H7	107.076
H10	C4	H12	116.659	H11	C5	H13	116.659

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

using model chemistry: HSEh1PBE/6-31G*

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	-0.419
2	C	-0.074
3	C	-0.074
4	C	-0.390
5	C	-0.390
6	H	0.179
7	H	0.179
8	H	0.165
9	H	0.165
10	H	0.167
11	H	0.167
12	H	0.161
13	H	0.161

	x	y	z
x	7.864	3.101	0.000
y	3.101	9.934	0.000
z	0.000	0.000	5.393

<r²>	157.811
(<r²>)^1/2	12.562

All results from a given calculation for C5H8 (1,4-Pentadiene)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)