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	hartrees
Energy at 0K	-195.066103
Energy at 298.15K	-195.073015
Nuclear repulsion energy	151.546329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3036	14.44
2	A	3036	3008	5.49
3	A	3010	2983	21.04
4	A	2958	2932	7.52
5	A	1466	1453	3.49
6	A	1434	1421	6.92
7	A	1397	1385	0.26
8	A	1351	1338	2.86
9	A	1136	1125	0.17
10	A	1054	1045	1.37
11	A	1015	1006	0.00
12	A	867	859	23.51
13	A	806	798	0.00
14	A	523	518	3.91
15	A	285	282	1.15
16	A	174	172	0.00
17	A	132	131	2.03
18	A	3064	3036	32.34
19	A	3034	3006	5.94
20	A	3010	2983	20.67
21	A	2957	2930	74.22
22	A	2012	1993	10.13
23	A	1442	1429	10.38
24	A	1433	1420	7.33
25	A	1347	1335	3.70
26	A	1263	1252	20.50
27	A	1066	1057	1.80
28	A	1011	1001	0.36
29	A	940	932	18.54
30	A	680	674	18.19
31	A	553	548	13.30
32	A	218	216	0.73
33	A	155	153	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.412
C2	0.000	1.314	0.411
C3	0.000	-1.314	0.411
C4	-0.874	2.184	-0.459
C5	0.874	-2.184	-0.459
H6	0.684	1.834	1.096
H7	-0.684	-1.834	1.096
H8	-1.516	2.836	0.157
H9	-0.262	2.845	-1.096
H10	-1.520	1.578	-1.109
H11	1.516	-2.836	0.157
H12	0.262	-2.845	-1.096
H13	1.520	-1.578	-1.109

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3138	1.3138	2.5081	2.5081	2.0731	2.0731	3.2260	3.2302	2.6668	3.2260	3.2302	2.6668
C2	1.3138		2.6277	1.5093	3.7086	1.0985	3.2929	2.1634	2.1642	2.1658	4.4256	4.4310	3.6030
C3	1.3138	2.6277		3.7086	1.5093	3.2929	1.0985	4.4256	4.4310	3.6030	2.1634	2.1642	2.1658
C4	2.5081	1.5093	3.7086		4.7042	2.2287	4.3118	1.1031	1.1030	1.0985	5.5938	5.1944	4.5057
C5	2.5081	3.7086	1.5093	4.7042		4.3118	2.2287	5.5938	5.1944	4.5057	1.1031	1.1030	1.0985
H6	2.0731	1.0985	3.2929	2.2287	4.3118		3.9143	2.5935	2.5924	3.1278	4.8355	5.1834	4.1468
H7	2.0731	3.2929	1.0985	4.3118	2.2287	3.9143		4.8355	5.1834	4.1468	2.5935	2.5924	3.1278
H8	3.2260	2.1634	4.4256	1.1031	5.5938	2.5935	4.8355		1.7720	1.7848	6.4319	6.0831	5.5046
H9	3.2302	2.1642	4.4310	1.1030	5.1944	2.5924	5.1834	1.7720		1.7852	6.0831	5.7135	4.7681
H10	2.6668	2.1658	3.6030	1.0985	4.5057	3.1278	4.1468	1.7848	1.7852		5.5046	4.7681	4.3816
H11	3.2260	4.4256	2.1634	5.5938	1.1031	4.8355	2.5935	6.4319	6.0831	5.5046		1.7720	1.7848
H12	3.2302	4.4310	2.1642	5.1944	1.1030	5.1834	2.5924	6.0831	5.7135	4.7681	1.7720		1.7852
H13	2.6668	3.6030	2.1658	4.5057	1.0985	4.1468	3.1278	5.5046	4.7681	4.3816	1.7848	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.210	C1	C2	H6	118.226
C1	C3	C5	125.210	C1	C3	H7	118.226
C2	C1	C3	179.945	C2	C4	H8	110.859
C2	C4	H9	110.923	C2	C4	H10	111.330
C3	C5	H11	110.859	C3	C5	H12	110.923
C3	C5	H13	111.330	C4	C2	H6	116.563
C5	C3	H7	116.563	H8	C4	H9	106.875
H8	C4	H10	108.327	H9	C4	H10	108.368
H11	C5	H12	106.875	H11	C5	H13	108.327
H12	C5	H13	108.368

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

using model chemistry: PBEPBE/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	0.073
2	C	-0.228
3	C	-0.228
4	C	-0.321
5	C	-0.321
6	H	0.124
7	H	0.124
8	H	0.131
9	H	0.130
10	H	0.128
11	H	0.131
12	H	0.130
13	H	0.128

	x	y	z
x	6.734	-1.232	0.000
y	-1.232	14.503	0.000
z	0.000	0.000	6.588

<r²>	173.559
(<r²>)^1/2	13.174

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

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

States and conformations

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