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	hartrees
Energy at 0K	-193.986172
Energy at 298.15K	-193.993563
Nuclear repulsion energy	153.070362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	2978	17.86
2	A	3248	2951	7.45
3	A	3207	2914	38.28
4	A	3160	2871	9.94
5	A	1631	1482	3.46
6	A	1601	1455	5.59
7	A	1570	1426	0.00
8	A	1529	1389	1.21
9	A	1240	1127	0.12
10	A	1185	1076	3.13
11	A	1160	1054	1.63
12	A	995	904	23.08
13	A	879	798	0.12
14	A	590	536	7.36
15	A	323	293	0.85
16	A	182	166	0.15
17	A	151	138	1.82
18	A	3277	2977	36.31
19	A	3248	2950	22.02
20	A	3207	2914	38.59
21	A	3159	2870	102.71
22	A	2213	2010	26.36
23	A	1610	1462	7.34
24	A	1600	1454	5.98
25	A	1530	1390	8.61
26	A	1416	1287	30.14
27	A	1188	1079	3.53
28	A	1159	1053	2.34
29	A	1019	925	9.41
30	A	791	718	15.46
31	A	623	566	16.85
32	A	250	227	1.34
33	A	165	150	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.411
C2	0.000	1.296	0.412
C3	0.000	-1.296	0.412
C4	-0.876	2.160	-0.460
C5	0.876	-2.160	-0.460
H6	0.673	1.803	1.088
H7	-0.673	-1.803	1.088
H8	-1.508	2.801	0.150
H9	-0.271	2.805	-1.091
H10	-1.512	1.556	-1.095
H11	1.508	-2.801	0.150
H12	0.271	-2.805	-1.091
H13	1.512	-1.556	-1.095

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2961	1.2961	2.4884	2.4884	2.0400	2.0400	3.1918	3.1932	2.6412	3.1918	3.1932	2.6412
C2	1.2961		2.5923	1.5082	3.6706	1.0797	3.2426	2.1464	2.1471	2.1509	4.3737	4.3762	3.5626
C3	1.2961	2.5923		3.6706	1.5082	3.2426	1.0797	4.3737	4.3762	3.5626	2.1464	2.1471	2.1509
C4	2.4884	1.5082	3.6706		4.6620	2.2183	4.2594	1.0868	1.0868	1.0831	5.5378	5.1344	4.4625
C5	2.4884	3.6706	1.5082	4.6620		4.2594	2.2183	5.5378	5.1344	4.4625	1.0868	1.0868	1.0831
H6	2.0400	1.0797	3.2426	2.2183	4.2594		3.8492	2.5750	2.5768	3.0982	4.7724	5.1129	4.0928
H7	2.0400	3.2426	1.0797	4.2594	2.2183	3.8492		4.7724	5.1129	4.0928	2.5750	2.5768	3.0982
H8	3.1918	2.1464	4.3737	1.0868	5.5378	2.5750	4.7724		1.7523	1.7608	6.3622	6.0105	5.4452
H9	3.1932	2.1471	4.3762	1.0868	5.1344	2.5768	5.1129	1.7523		1.7610	6.0105	5.6354	4.7107
H10	2.6412	2.1509	3.5626	1.0831	4.4625	3.0982	4.0928	1.7608	1.7610		5.4452	4.7107	4.3389
H11	3.1918	4.3737	2.1464	5.5378	1.0868	4.7724	2.5750	6.3622	6.0105	5.4452		1.7523	1.7608
H12	3.1932	4.3762	2.1471	5.1344	1.0868	5.1129	2.5768	6.0105	5.6354	4.7107	1.7523		1.7610
H13	2.6412	3.5626	2.1509	4.4625	1.0831	4.0928	3.0982	5.4452	4.7107	4.3389	1.7608	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.909	C1	C2	H6	118.048
C1	C3	C5	124.909	C1	C3	H7	118.048
C2	C1	C3	179.896	C2	C4	H8	110.560
C2	C4	H9	110.609	C2	C4	H10	111.144
C3	C5	H11	110.560	C3	C5	H12	110.609
C3	C5	H13	111.144	C4	C2	H6	117.043
C5	C3	H7	117.043	H8	C4	H9	107.446
H8	C4	H10	108.478	H9	C4	H10	108.490
H11	C5	H12	107.446	H11	C5	H13	108.478
H12	C5	H13	108.490

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

using model chemistry: HF/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	0.007
2	C	-0.213
3	C	-0.213
4	C	-0.205
5	C	-0.205
6	H	0.117
7	H	0.117
8	H	0.098
9	H	0.098
10	H	0.102
11	H	0.098
12	H	0.098
13	H	0.102

	x	y	z
x	6.137	-0.958	0.000
y	-0.958	13.643	0.000
z	0.000	0.000	6.037

<r²>	170.545
(<r²>)^1/2	13.059

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

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

States and conformations

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