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	hartrees
Energy at 0K	-195.013060
Energy at 298.15K	-195.019991
Nuclear repulsion energy	151.196898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3039	13.77
2	A	3053	3009	7.94
3	A	3027	2984	21.60
4	A	2973	2930	7.57
5	A	1493	1472	2.76
6	A	1465	1444	5.68
7	A	1422	1402	0.18
8	A	1379	1360	1.47
9	A	1150	1134	0.14
10	A	1070	1055	0.97
11	A	1028	1014	0.09
12	A	872	860	20.94
13	A	814	803	0.02
14	A	533	525	2.21
15	A	284	280	1.41
16	A	178	176	0.01
17	A	136	134	1.54
18	A	3083	3039	30.65
19	A	3051	3008	9.63
20	A	3027	2984	21.61
21	A	2972	2929	74.57
22	A	2029	2000	8.13
23	A	1474	1453	6.77
24	A	1464	1443	6.10
25	A	1376	1356	4.83
26	A	1287	1269	22.57
27	A	1081	1066	2.54
28	A	1024	1009	0.10
29	A	950	936	17.40
30	A	683	673	17.87
31	A	561	553	10.69
32	A	224	221	0.51
33	A	159	157	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.415
C2	0.000	1.318	0.413
C3	0.000	-1.318	0.413
C4	-0.875	2.187	-0.460
C5	0.875	-2.187	-0.460
H6	0.684	1.845	1.096
H7	-0.684	-1.845	1.096
H8	-1.518	2.844	0.155
H9	-0.262	2.848	-1.101
H10	-1.524	1.579	-1.110
H11	1.518	-2.844	0.155
H12	0.262	-2.848	-1.101
H13	1.524	-1.579	-1.110

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3181	1.3181	2.5130	2.5130	2.0822	2.0822	3.2345	3.2370	2.6717	3.2345	3.2370	2.6717
C2	1.3181		2.6361	1.5112	3.7169	1.1009	3.3073	2.1679	2.1685	2.1698	4.4381	4.4406	3.6100
C3	1.3181	2.6361		3.7169	1.5112	3.3073	1.1009	4.4381	4.4406	3.6100	2.1679	2.1685	2.1698
C4	2.5130	1.5112	3.7169		4.7117	2.2295	4.3263	1.1059	1.1059	1.1012	5.6056	5.2020	4.5123
C5	2.5130	3.7169	1.5112	4.7117		4.3263	2.2295	5.6056	5.2020	4.5123	1.1059	1.1059	1.1012
H6	2.0822	1.1009	3.3073	2.2295	4.3263		3.9347	2.5946	2.5944	3.1322	4.8550	5.1991	4.1586
H7	2.0822	3.3073	1.1009	4.3263	2.2295	3.9347		4.8550	5.1991	4.1586	2.5946	2.5944	3.1322
H8	3.2345	2.1679	4.4381	1.1059	5.6056	2.5946	4.8550		1.7756	1.7892	6.4480	6.0953	5.5150
H9	3.2370	2.1685	4.4406	1.1059	5.2020	2.5944	5.1991	1.7756		1.7894	6.0953	5.7206	4.7739
H10	2.6717	2.1698	3.6100	1.1012	4.5123	3.1322	4.1586	1.7892	1.7894		5.5150	4.7739	4.3884
H11	3.2345	4.4381	2.1679	5.6056	1.1059	4.8550	2.5946	6.4480	6.0953	5.5150		1.7756	1.7892
H12	3.2370	4.4406	2.1685	5.2020	1.1059	5.1991	2.5944	6.0953	5.7206	4.7739	1.7756		1.7894
H13	2.6717	3.6100	2.1698	4.5123	1.1012	4.1586	3.1322	5.5150	4.7739	4.3884	1.7892	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.160	C1	C2	H6	118.530
C1	C3	C5	125.160	C1	C3	H7	118.530
C2	C1	C3	179.858	C2	C4	H8	110.909
C2	C4	H9	110.956	C2	C4	H10	111.352
C3	C5	H11	110.909	C3	C5	H12	110.956
C3	C5	H13	111.352	C4	C2	H6	116.310
C5	C3	H7	116.310	H8	C4	H9	106.795
H8	C4	H10	108.321	H9	C4	H10	108.344
H11	C5	H12	106.795	H11	C5	H13	108.321
H12	C5	H13	108.344

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

using model chemistry: PBEPBE/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	0.328
2	C	-0.325
3	C	-0.325
4	C	-0.510
5	C	-0.510
6	H	0.157
7	H	0.157
8	H	0.171
9	H	0.170
10	H	0.173
11	H	0.171
12	H	0.170
13	H	0.173

	x	y	z
x	5.944	-1.107	0.000
y	-1.107	13.661	0.000
z	0.000	0.000	5.829

<r²>	173.826
(<r²>)^1/2	13.184

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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