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	hartrees
Energy at 0K	-193.115147
Energy at 298.15K	-193.122164
Nuclear repulsion energy	152.354759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3031	5.91
2	A	3048	2993	3.47
3	A	3035	2981	10.08
4	A	2975	2921	3.93
5	A	1509	1482	2.79
6	A	1486	1460	11.84
7	A	1433	1407	4.03
8	A	1387	1362	7.66
9	A	1167	1146	0.95
10	A	1087	1067	0.75
11	A	1054	1035	1.52
12	A	891	875	33.48
13	A	827	812	0.07
14	A	537	528	2.19
15	A	290	284	1.77
16	A	186	182	0.02
17	A	133	131	2.50
18	A	3087	3031	11.35
19	A	3047	2992	2.26
20	A	3036	2981	10.13
21	A	2974	2921	35.84
22	A	2078	2041	10.18
23	A	1490	1463	13.66
24	A	1485	1458	12.51
25	A	1386	1361	7.63
26	A	1299	1275	11.22
27	A	1092	1073	8.32
28	A	1048	1029	0.25
29	A	969	951	24.79
30	A	707	695	30.60
31	A	565	555	12.94
32	A	223	219	0.61
33	A	162	159	2.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.417
C2	0.000	1.306	0.415
C3	0.000	-1.306	0.415
C4	-0.876	2.152	-0.461
C5	0.876	-2.152	-0.461
H6	0.680	1.845	1.092
H7	-0.680	-1.845	1.092
H8	-1.528	2.806	0.149
H9	-0.267	2.808	-1.111
H10	-1.514	1.519	-1.100
H11	1.528	-2.806	0.149
H12	0.267	-2.808	-1.111
H13	1.514	-1.519	-1.100

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3062	1.3062	2.4838	2.4838	2.0796	2.0796	3.2058	3.2080	2.6273	3.2058	3.2080	2.6273
C2	1.3062		2.6125	1.5001	3.6733	1.1013	3.2947	2.1570	2.1576	2.1524	4.3946	4.3962	3.5456
C3	1.3062	2.6125		3.6733	1.5001	3.2947	1.1013	4.3946	4.3962	3.5456	2.1570	2.1576	2.1524
C4	2.4838	1.5001	3.6733		4.6468	2.2206	4.2929	1.1065	1.1065	1.1022	5.5433	5.1312	4.4273
C5	2.4838	3.6733	1.5001	4.6468		4.2929	2.2206	5.5433	5.1312	4.4273	1.1065	1.1065	1.1022
H6	2.0796	1.1013	3.2947	2.2206	4.2929		3.9337	2.5859	2.5846	3.1192	4.8208	5.1653	4.1016
H7	2.0796	3.2947	1.1013	4.2929	2.2206	3.9337		4.8208	5.1653	4.1016	2.5859	2.5846	3.1192
H8	3.2058	2.1570	4.3946	1.1065	5.5433	2.5859	4.8208		1.7826	1.7931	6.3892	6.0269	5.4333
H9	3.2080	2.1576	4.3962	1.1065	5.1312	2.5846	5.1653	1.7826		1.7934	6.0269	5.6413	4.6798
H10	2.6273	2.1524	3.5456	1.1022	4.4273	3.1192	4.1016	1.7931	1.7934		5.4333	4.6798	4.2904
H11	3.2058	4.3946	2.1570	5.5433	1.1065	4.8208	2.5859	6.3892	6.0269	5.4333		1.7826	1.7931
H12	3.2080	4.3962	2.1576	5.1312	1.1065	5.1653	2.5846	6.0269	5.6413	4.6798	1.7826		1.7934
H13	2.6273	3.5456	2.1524	4.4273	1.1022	4.1016	3.1192	5.4333	4.6798	4.2904	1.7931	1.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.377	C1	C2	H6	119.247
C1	C3	C5	124.377	C1	C3	H7	119.247
C2	C1	C3	179.810	C2	C4	H8	110.781
C2	C4	H9	110.831	C2	C4	H10	110.678
C3	C5	H11	110.781	C3	C5	H12	110.831
C3	C5	H13	110.678	C4	C2	H6	116.377
C5	C3	H7	116.377	H8	C4	H9	107.316
H8	C4	H10	108.551	H9	C4	H10	108.577
H11	C5	H12	107.316	H11	C5	H13	108.551
H12	C5	H13	108.577

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

using model chemistry: LSDA/3-21G*

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	0.233
2	C	-0.358
3	C	-0.358
4	C	-0.670
5	C	-0.670
6	H	0.224
7	H	0.224
8	H	0.229
9	H	0.228
10	H	0.230
11	H	0.229
12	H	0.228
13	H	0.230

	x	y	z
x	5.412	-1.011	0.000
y	-1.011	12.878	0.000
z	0.000	0.000	5.304

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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