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	hartrees
Energy at 0K	-194.168168
Energy at 298.15K	-194.175145
Nuclear repulsion energy	152.399180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3035	7.03
2	A	3058	3001	5.84
3	A	3040	2984	12.45
4	A	2978	2923	5.59
5	A	1494	1466	2.65
6	A	1442	1415	8.30
7	A	1421	1394	1.22
8	A	1360	1335	4.78
9	A	1154	1132	0.37
10	A	1068	1048	0.49
11	A	1019	1000	0.19
12	A	872	856	23.76
13	A	827	811	0.07
14	A	545	535	2.25
15	A	287	282	1.68
16	A	185	182	0.02
17	A	137	135	1.74
18	A	3093	3035	16.22
19	A	3056	2999	5.43
20	A	3041	2984	12.39
21	A	2978	2922	51.78
22	A	2077	2038	9.74
23	A	1452	1425	10.35
24	A	1441	1414	8.91
25	A	1360	1334	3.23
26	A	1271	1248	18.79
27	A	1098	1077	1.21
28	A	1015	996	0.04
29	A	959	941	24.35
30	A	692	679	19.78
31	A	565	555	12.79
32	A	230	226	0.57
33	A	163	160	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.411
C2	0.000	1.309	0.409
C3	0.000	-1.309	0.409
C4	-0.865	2.162	-0.455
C5	0.865	-2.162	-0.455
H6	0.685	1.834	1.094
H7	-0.685	-1.834	1.094
H8	-1.511	2.821	0.154
H9	-0.259	2.824	-1.100
H10	-1.512	1.549	-1.103
H11	1.511	-2.821	0.154
H12	0.259	-2.824	-1.100
H13	1.512	-1.549	-1.103

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3091	1.3091	2.4841	2.4841	2.0734	2.0734	3.2107	3.2132	2.6414	3.2107	3.2132	2.6414
C2	1.3091		2.6181	1.4905	3.6797	1.1018	3.2890	2.1529	2.1536	2.1515	4.4053	4.4074	3.5692
C3	1.3091	2.6181		3.6797	1.4905	3.2890	1.1018	4.4053	4.4074	3.5692	2.1529	2.1536	2.1515
C4	2.4841	1.4905	3.6797		4.6566	2.2156	4.2890	1.1058	1.1058	1.1015	5.5538	5.1512	4.4542
C5	2.4841	3.6797	1.4905	4.6566		4.2890	2.2156	5.5538	5.1512	4.4542	1.1058	1.1058	1.1015
H6	2.0734	1.1018	3.2890	2.2156	4.2890		3.9156	2.5848	2.5850	3.1198	4.8204	5.1664	4.1174
H7	2.0734	3.2890	1.1018	4.2890	2.2156	3.9156		4.8204	5.1664	4.1174	2.5848	2.5850	3.1198
H8	3.2107	2.1529	4.4053	1.1058	5.5538	2.5848	4.8204		1.7722	1.7879	6.4007	6.0474	5.4606
H9	3.2132	2.1536	4.4074	1.1058	5.1512	2.5850	5.1664	1.7722		1.7882	6.0474	5.6717	4.7180
H10	2.6414	2.1515	3.5692	1.1015	4.4542	3.1198	4.1174	1.7879	1.7882		5.4606	4.7180	4.3297
H11	3.2107	4.4053	2.1529	5.5538	1.1058	4.8204	2.5848	6.4007	6.0474	5.4606		1.7722	1.7879
H12	3.2132	4.4074	2.1536	5.1512	1.1058	5.1664	2.5850	6.0474	5.6717	4.7180	1.7722		1.7882
H13	2.6414	3.5692	2.1515	4.4542	1.1015	4.1174	3.1198	5.4606	4.7180	4.3297	1.7879	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.954	C1	C2	H6	118.390
C1	C3	C5	124.954	C1	C3	H7	118.390
C2	C1	C3	179.810	C2	C4	H8	111.171
C2	C4	H9	111.232	C2	C4	H10	111.324
C3	C5	H11	111.171	C3	C5	H12	111.232
C3	C5	H13	111.324	C4	C2	H6	116.656
C5	C3	H7	116.656	H8	C4	H9	106.510
H8	C4	H10	108.192	H9	C4	H10	108.220
H11	C5	H12	106.510	H11	C5	H13	108.192
H12	C5	H13	108.220

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

using model chemistry: LSDA/6-31G*

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	0.345
2	C	-0.341
3	C	-0.341
4	C	-0.568
5	C	-0.568
6	H	0.172
7	H	0.172
8	H	0.188
9	H	0.187
10	H	0.190
11	H	0.188
12	H	0.187
13	H	0.190

	x	y	z
x	5.959	-1.077	0.000
y	-1.077	13.564	0.000
z	0.000	0.000	5.848

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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