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	hartrees
Energy at 0K	-195.300442
Energy at 298.15K	-195.307489
Nuclear repulsion energy	151.512054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3033	15.47
2	A	3106	3013	3.57
3	A	3073	2980	21.88
4	A	3019	2929	8.13
5	A	1498	1453	2.52
6	A	1453	1409	4.81
7	A	1430	1387	0.42
8	A	1387	1345	0.80
9	A	1160	1125	0.06
10	A	1083	1051	1.52
11	A	1044	1012	0.01
12	A	894	867	19.23
13	A	826	801	0.00
14	A	538	522	3.37
15	A	293	284	1.12
16	A	181	175	0.01
17	A	138	134	1.55
18	A	3127	3033	34.13
19	A	3105	3011	3.57
20	A	3073	2981	21.76
21	A	3018	2927	80.08
22	A	2074	2011	11.29
23	A	1461	1418	7.34
24	A	1452	1409	5.13
25	A	1384	1343	6.30
26	A	1295	1256	23.40
27	A	1095	1062	1.76
28	A	1040	1009	0.40
29	A	961	932	16.01
30	A	706	685	15.06
31	A	569	552	11.26
32	A	229	222	0.49
33	A	161	156	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.414
C2	0.000	1.314	0.412
C3	0.000	-1.314	0.412
C4	-0.874	2.183	-0.459
C5	0.874	-2.183	-0.459
H6	0.685	1.833	1.097
H7	-0.685	-1.833	1.097
H8	-1.515	2.838	0.157
H9	-0.262	2.844	-1.097
H10	-1.523	1.578	-1.110
H11	1.515	-2.838	0.157
H12	0.262	-2.844	-1.097
H13	1.523	-1.578	-1.110

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3137	1.3137	2.5083	2.5083	2.0726	2.0726	3.2274	3.2308	2.6702	3.2274	3.2308	2.6702
C2	1.3137		2.6274	1.5096	3.7080	1.0990	3.2925	2.1642	2.1647	2.1688	4.4270	4.4306	3.6050
C3	1.3137	2.6274		3.7080	1.5096	3.2925	1.0990	4.4270	4.4306	3.6050	2.1642	2.1647	2.1688
C4	2.5083	1.5096	3.7080		4.7029	2.2303	4.3111	1.1042	1.1042	1.0996	5.5945	5.1927	4.5070
C5	2.5083	3.7080	1.5096	4.7029		4.3111	2.2303	5.5945	5.1927	4.5070	1.1042	1.1042	1.0996
H6	2.0726	1.0990	3.2925	2.2303	4.3111		3.9136	2.5944	2.5940	3.1315	4.8368	5.1832	4.1482
H7	2.0726	3.2925	1.0990	4.3111	2.2303	3.9136		4.8368	5.1832	4.1482	2.5944	2.5940	3.1315
H8	3.2274	2.1642	4.4270	1.1042	5.5945	2.5944	4.8368		1.7728	1.7868	6.4343	6.0839	5.5076
H9	3.2308	2.1647	4.4306	1.1042	5.1927	2.5940	5.1832	1.7728		1.7870	6.0839	5.7117	4.7683
H10	2.6702	2.1688	3.6050	1.0996	4.5070	3.1315	4.1482	1.7868	1.7870		5.5076	4.7683	4.3859
H11	3.2274	4.4270	2.1642	5.5945	1.1042	4.8368	2.5944	6.4343	6.0839	5.5076		1.7728	1.7868
H12	3.2308	4.4306	2.1647	5.1927	1.1042	5.1832	2.5940	6.0839	5.7117	4.7683	1.7728		1.7870
H13	2.6702	3.6050	2.1688	4.5070	1.0996	4.1482	3.1315	5.5076	4.7683	4.3859	1.7868	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.209	C1	C2	H6	118.148
C1	C3	C5	125.209	C1	C3	H7	118.148
C2	C1	C3	179.832	C2	C4	H8	110.833
C2	C4	H9	110.874	C2	C4	H10	111.482
C3	C5	H11	110.833	C3	C5	H12	110.874
C3	C5	H13	111.482	C4	C2	H6	116.643
C5	C3	H7	116.643	H8	C4	H9	106.783
H8	C4	H10	108.340	H9	C4	H10	108.363
H11	C5	H12	106.783	H11	C5	H13	108.340
H12	C5	H13	108.363

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

using model chemistry: B3LYP/cc-pVDZ

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	0.207
2	C	-0.233
3	C	-0.233
4	C	0.035
5	C	0.035
6	H	0.013
7	H	0.013
8	H	0.033
9	H	0.033
10	H	0.016
11	H	0.033
12	H	0.033
13	H	0.016

	x	y	z
x	6.303	-1.132	0.000
y	-1.132	14.018	0.000
z	0.000	0.000	6.180

<r²>	173.502
(<r²>)^1/2	13.172

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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