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	hartrees
Energy at 0K	-194.246657
Energy at 298.15K	-194.253617
Nuclear repulsion energy	153.113504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3034	5.51
2	A	3036	3002	2.79
3	A	3018	2985	8.18
4	A	2959	2927	5.38
5	A	1468	1452	3.38
6	A	1402	1387	7.91
7	A	1386	1371	1.23
8	A	1329	1314	6.05
9	A	1137	1124	0.24
10	A	1051	1039	0.81
11	A	1006	995	0.00
12	A	865	856	25.20
13	A	818	809	0.02
14	A	533	527	4.42
15	A	288	285	1.37
16	A	182	180	0.00
17	A	133	132	2.26
18	A	3067	3034	12.24
19	A	3033	3000	2.06
20	A	3018	2985	8.03
21	A	2959	2926	46.47
22	A	2052	2030	15.15
23	A	1413	1397	14.56
24	A	1402	1386	8.42
25	A	1327	1313	4.47
26	A	1246	1232	18.07
27	A	1084	1072	0.88
28	A	1003	992	0.43
29	A	947	937	23.94
30	A	687	679	18.67
31	A	555	549	15.60
32	A	223	221	0.68
33	A	159	158	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.409
C2	0.000	1.301	0.406
C3	0.000	-1.301	0.406
C4	-0.862	2.152	-0.453
C5	0.862	-2.152	-0.453
H6	0.685	1.818	1.091
H7	-0.685	-1.818	1.091
H8	-1.504	2.808	0.156
H9	-0.257	2.812	-1.094
H10	-1.507	1.542	-1.098
H11	1.504	-2.808	0.156
H12	0.257	-2.812	-1.094
H13	1.507	-1.542	-1.098

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3014	1.3014	2.4731	2.4731	2.0590	2.0590	3.1956	3.1988	2.6301	3.1956	3.1988	2.6301
C2	1.3014		2.6027	1.4847	3.6616	1.0979	3.2661	2.1436	2.1446	2.1425	4.3833	4.3861	3.5521
C3	1.3014	2.6027		3.6616	1.4847	3.2661	1.0979	4.3833	4.3861	3.5521	2.1436	2.1446	2.1425
C4	2.4731	1.4847	3.6616		4.6365	2.2112	4.2632	1.1014	1.1013	1.0973	5.5292	5.1289	4.4355
C5	2.4731	3.6616	1.4847	4.6365		4.2632	2.2112	5.5292	5.1289	4.4355	1.1014	1.1013	1.0973
H6	2.0590	1.0979	3.2661	2.2112	4.2632		3.8852	2.5785	2.5792	3.1101	4.7901	5.1375	4.0933
H7	2.0590	3.2661	1.0979	4.2632	2.2112	3.8852		4.7901	5.1375	4.0933	2.5785	2.5792	3.1101
H8	3.1956	2.1436	4.3833	1.1014	5.5292	2.5785	4.7901		1.7655	1.7816	6.3712	6.0209	5.4370
H9	3.1988	2.1446	4.3861	1.1013	5.1289	2.5792	5.1375	1.7655		1.7819	6.0209	5.6475	4.6978
H10	2.6301	2.1425	3.5521	1.0973	4.4355	3.1101	4.0933	1.7816	1.7819		5.4370	4.6978	4.3121
H11	3.1956	4.3833	2.1436	5.5292	1.1014	4.7901	2.5785	6.3712	6.0209	5.4370		1.7655	1.7816
H12	3.1988	4.3861	2.1446	5.1289	1.1013	5.1375	2.5792	6.0209	5.6475	4.6978	1.7655		1.7819
H13	2.6301	3.5521	2.1425	4.4355	1.0973	4.0933	3.1101	5.4370	4.6978	4.3121	1.7816	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.034	C1	C2	H6	117.979
C1	C3	C5	125.034	C1	C3	H7	117.979
C2	C1	C3	179.790	C2	C4	H8	111.109
C2	C4	H9	111.193	C2	C4	H10	111.266
C3	C5	H11	111.109	C3	C5	H12	111.193
C3	C5	H13	111.266	C4	C2	H6	116.987
C5	C3	H7	116.987	H8	C4	H9	106.552
H8	C4	H10	108.254	H9	C4	H10	108.285
H11	C5	H12	106.552	H11	C5	H13	108.254
H12	C5	H13	108.285

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

using model chemistry: LSDA/cc-pVTZ

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	0.043
2	C	-0.200
3	C	-0.200
4	C	-0.308
5	C	-0.308
6	H	0.135
7	H	0.135
8	H	0.119
9	H	0.118
10	H	0.114
11	H	0.119
12	H	0.118
13	H	0.114

	x	y	z
x	7.347	-1.270	0.000
y	-1.270	14.857	0.000
z	0.000	0.000	7.202

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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