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	hartrees
Energy at 0K	-191.591780
Energy at 298.15K	-191.598936
Nuclear repulsion energy	152.776782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3755	3066	0.24
2	A	3726	3043	0.95
3	A	3671	2998	0.10
4	A	3558	2905	0.60
5	A	1836	1499	0.71
6	A	1820	1486	2.25
7	A	1752	1430	0.01
8	A	1719	1403	0.08
9	A	1358	1109	0.20
10	A	1289	1053	1.30
11	A	1267	1034	0.00
12	A	1088	888	9.74
13	A	973	794	0.08
14	A	634	518	0.26
15	A	340	278	0.74
16	A	170	139	0.17
17	A	147	120	0.18
18	A	3755	3066	0.41
19	A	3726	3043	0.97
20	A	3675	3001	28.23
21	A	3558	2905	4.25
22	A	2469	2016	0.06
23	A	1829	1493	2.13
24	A	1819	1486	2.36
25	A	1721	1405	27.13
26	A	1546	1262	35.13
27	A	1295	1057	4.09
28	A	1266	1034	0.06
29	A	1129	922	3.46
30	A	843	689	9.35
31	A	667	545	3.31
32	A	250	204	0.21
33	A	150	122	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.422
C2	0.000	1.289	0.421
C3	0.000	-1.289	0.421
C4	-0.890	2.153	-0.468
C5	0.890	-2.153	-0.468
H6	0.665	1.832	1.086
H7	-0.665	-1.832	1.086
H8	-1.528	2.793	0.138
H9	-0.285	2.795	-1.105
H10	-1.522	1.537	-1.101
H11	1.528	-2.793	0.138
H12	0.285	-2.795	-1.105
H13	1.522	-1.537	-1.101

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2894	1.2894	2.4938	2.4938	2.0590	2.0590	3.1963	3.1975	2.6458	3.1963	3.1975	2.6458
C2	1.2894		2.5789	1.5257	3.6647	1.0860	3.2602	2.1622	2.1622	2.1665	4.3682	4.3691	3.5528
C3	1.2894	2.5789		3.6647	1.5257	3.2602	1.0860	4.3682	4.3691	3.5528	2.1622	2.1622	2.1665
C4	2.4938	1.5257	3.6647		4.6587	2.2221	4.2831	1.0882	1.0882	1.0855	5.5383	5.1246	4.4535
C5	2.4938	3.6647	1.5257	4.6587		4.2831	2.2221	5.5383	5.1246	4.4535	1.0882	1.0882	1.0855
H6	2.0590	1.0860	3.2602	2.2221	4.2831		3.8980	2.5752	2.5750	3.1071	4.7996	5.1335	4.1075
H7	2.0590	3.2602	1.0860	4.2831	2.2221	3.8980		4.7996	5.1335	4.1075	2.5752	2.5750	3.1071
H8	3.1963	2.1622	4.3682	1.0882	5.5383	2.5752	4.7996		1.7577	1.7640	6.3672	6.0044	5.4395
H9	3.1975	2.1622	4.3691	1.0882	5.1246	2.5750	5.1335	1.7577		1.7640	6.0044	5.6183	4.6937
H10	2.6458	2.1665	3.5528	1.0855	4.4535	3.1071	4.1075	1.7640	1.7640		5.4395	4.6937	4.3265
H11	3.1963	4.3682	2.1622	5.5383	1.0882	4.7996	2.5752	6.3672	6.0044	5.4395		1.7577	1.7640
H12	3.1975	4.3691	2.1622	5.1246	1.0882	5.1335	2.5750	6.0044	5.6183	4.6937	1.7577		1.7640
H13	2.6458	3.5528	2.1665	4.4535	1.0855	4.1075	3.1071	5.4395	4.6937	4.3265	1.7640	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.501	C1	C2	H6	119.928
C1	C3	C5	124.501	C1	C3	H7	119.928
C2	C1	C3	179.866	C2	C4	H8	110.506
C2	C4	H9	110.507	C2	C4	H10	111.015
C3	C5	H11	110.506	C3	C5	H12	110.507
C3	C5	H13	111.015	C4	C2	H6	115.571
C5	C3	H7	115.571	H8	C4	H9	107.732
H8	C4	H10	108.489	H9	C4	H10	108.493
H11	C5	H12	107.732	H11	C5	H13	108.489
H12	C5	H13	108.493

All results from a given calculation for C₅H₈ (2,3-Pentadiene)

using model chemistry: HF/STO-3G

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	-0.002
2	C	-0.088
3	C	-0.088
4	C	-0.177
5	C	-0.177
6	H	0.067
7	H	0.067
8	H	0.066
9	H	0.066
10	H	0.067
11	H	0.066
12	H	0.066
13	H	0.067

	x	y	z
x	2.723	-0.551	0.000
y	-0.551	8.779	0.000
z	0.000	0.000	2.674

<r²>	169.408
(<r²>)^1/2	13.016

All results from a given calculation for C5H8 (2,3-Pentadiene)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₅H₈ (2,3-Pentadiene)