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	hartrees
Energy at 0K	-193.880854
Energy at 298.15K	-193.888226
Nuclear repulsion energy	152.079555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3335	3001	27.93
2	A	3305	2974	10.83
3	A	3264	2937	48.55
4	A	3196	2876	15.11
5	A	1653	1488	4.13
6	A	1637	1473	9.54
7	A	1580	1421	0.05
8	A	1568	1411	4.28
9	A	1267	1140	0.06
10	A	1208	1087	3.08
11	A	1189	1070	0.82
12	A	1023	921	32.29
13	A	883	794	0.16
14	A	594	534	12.00
15	A	328	296	0.64
16	A	173	155	1.03
17	A	150	135	2.96
18	A	3335	3001	46.69
19	A	3304	2974	31.76
20	A	3264	2937	50.14
21	A	3194	2875	130.72
22	A	2214	1993	31.31
23	A	1644	1480	13.28
24	A	1636	1472	9.53
25	A	1566	1409	5.16
26	A	1444	1300	14.39
27	A	1209	1088	6.57
28	A	1188	1069	1.20
29	A	1039	935	11.55
30	A	819	737	22.18
31	A	629	566	23.90
32	A	249	224	3.54
33	A	157	142	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.412
C2	0.000	1.311	0.414
C3	0.000	-1.311	0.414
C4	-0.879	2.183	-0.461
C5	0.879	-2.183	-0.461
H6	0.671	1.822	1.085
H7	-0.671	-1.822	1.085
H8	-1.509	2.822	0.150
H9	-0.272	2.826	-1.090
H10	-1.516	1.585	-1.099
H11	1.509	-2.822	0.150
H12	0.272	-2.826	-1.090
H13	1.516	-1.585	-1.099

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3105	1.3105	2.5100	2.5100	2.0546	2.0546	3.2107	3.2121	2.6632	3.2107	3.2121	2.6632
C2	1.3105		2.6210	1.5164	3.7070	1.0777	3.2728	2.1520	2.1524	2.1592	4.4072	4.4100	3.6012
C3	1.3105	2.6210		3.7070	1.5164	3.2728	1.0777	4.4072	4.4100	3.6012	2.1520	2.1524	2.1592
C4	2.5100	1.5164	3.7070		4.7063	2.2187	4.2978	1.0855	1.0856	1.0818	5.5787	5.1777	4.5095
C5	2.5100	3.7070	1.5164	4.7063		4.2978	2.2187	5.5787	5.1777	4.5095	1.0855	1.0856	1.0818
H6	2.0546	1.0777	3.2728	2.2187	4.2978		3.8825	2.5740	2.5744	3.0996	4.8106	5.1472	4.1337
H7	2.0546	3.2728	1.0777	4.2978	2.2187	3.8825		4.8106	5.1472	4.1337	2.5740	2.5744	3.0996
H8	3.2107	2.1520	4.4072	1.0855	5.5787	2.5740	4.8106		1.7515	1.7577	6.3999	6.0503	5.4886
H9	3.2121	2.1524	4.4100	1.0856	5.1777	2.5744	5.1472	1.7515		1.7580	6.0503	5.6784	4.7592
H10	2.6632	2.1592	3.6012	1.0818	4.5095	3.0996	4.1337	1.7577	1.7580		5.4886	4.7592	4.3860
H11	3.2107	4.4072	2.1520	5.5787	1.0855	4.8106	2.5740	6.3999	6.0503	5.4886		1.7515	1.7577
H12	3.2121	4.4100	2.1524	5.1777	1.0856	5.1472	2.5744	6.0503	5.6784	4.7592	1.7515		1.7580
H13	2.6632	3.6012	2.1592	4.5095	1.0818	4.1337	3.0996	5.4886	4.7592	4.3860	1.7577	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.059	C1	C2	H6	118.376
C1	C3	C5	125.059	C1	C3	H7	118.376
C2	C1	C3	179.843	C2	C4	H8	110.505
C2	C4	H9	110.537	C2	C4	H10	111.311
C3	C5	H11	110.505	C3	C5	H12	110.537
C3	C5	H13	111.311	C4	C2	H6	116.566
C5	C3	H7	116.566	H8	C4	H9	107.564
H8	C4	H10	108.393	H9	C4	H10	108.415
H11	C5	H12	107.564	H11	C5	H13	108.393
H12	C5	H13	108.415

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

using model chemistry: HF/LANL2DZ

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	-0.004
2	C	-0.179
3	C	-0.179
4	C	-0.574
5	C	-0.574
6	H	0.201
7	H	0.201
8	H	0.182
9	H	0.181
10	H	0.190
11	H	0.182
12	H	0.181
13	H	0.190

	x	y	z
x	5.519	-0.731	0.000
y	-0.731	13.340	0.000
z	0.000	0.000	5.466

<r²>	173.160
(<r²>)^1/2	13.159

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

using model chemistry: HF/LANL2DZ

States and conformations

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