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	hartrees
Energy at 0K	-194.718365
Energy at 298.15K	-194.725383
HF Energy	-193.955257
Nuclear repulsion energy	152.266868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3017	15.23
2	A	3239	3017	33.79
3	A	3224	3003	0.98
4	A	3223	3002	6.57
5	A	3194	2976	20.69
6	A	3194	2976	20.35
7	A	3124	2910	9.40
8	A	3123	2910	64.55
9	A	2102	1958	9.01
10	A	1565	1458	4.37
11	A	1551	1444	8.61
12	A	1534	1429	5.11
13	A	1533	1429	5.54
14	A	1502	1399	0.21
15	A	1465	1365	4.71
16	A	1465	1365	1.70
17	A	1358	1265	19.44
18	A	1198	1116	0.00
19	A	1140	1062	2.36
20	A	1129	1052	2.53
21	A	1089	1015	1.05
22	A	1087	1013	2.30
23	A	995	927	8.81
24	A	917	854	25.35
25	A	851	793	0.02
26	A	715	666	19.06
27	A	575	535	14.29
28	A	539	502	6.40
29	A	293	273	0.83
30	A	214	200	1.71
31	A	156	145	0.38
32	A	143	134	1.07
33	A	136	127	1.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.269
C2	0.000	1.307	0.383
C3	0.000	-1.307	0.383
C4	0.583	2.481	-0.398
C5	-0.583	-2.481	-0.398
H6	0.779	1.650	1.055
H7	-0.779	-1.650	1.055
H8	0.313	3.414	0.085
H9	1.663	2.397	-0.434
H10	0.214	2.505	-1.422
H11	-0.313	-3.414	0.085
H12	-1.663	-2.397	-0.434
H13	-0.214	-2.505	-1.422

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3121	1.3121	2.6346	2.6346	1.9863	1.9863	3.4332	3.0009	3.0298	3.4332	3.0009	3.0298
C2	1.3121		2.6142	1.5260	3.9117	1.0839	3.1305	2.1508	2.1497	2.1766	4.7408	4.1416	4.2232
C3	1.3121	2.6142		3.9117	1.5260	3.1305	1.0839	4.7408	4.1416	4.2232	2.1508	2.1497	2.1766
C4	2.6346	1.5260	3.9117		5.0977	1.6850	4.5858	1.0844	1.0838	1.0887	5.9824	5.3706	5.1523
C5	2.6346	3.9117	1.5260	5.0977		4.5858	1.6850	5.9824	5.3706	5.1523	1.0844	1.0838	1.0887
H6	1.9863	1.0839	3.1305	1.6850	4.5858		3.6486	2.0663	1.8859	2.6801	5.2701	4.9552	4.9376
H7	1.9863	3.1305	1.0839	4.5858	1.6850	3.6486		5.2701	4.9552	4.9376	2.0663	1.8859	2.6801
H8	3.4332	2.1508	4.7408	1.0844	5.9824	2.0663	5.2701		1.7681	1.7622	6.8565	6.1596	6.1303
H9	3.0009	2.1497	4.1416	1.0838	5.3706	1.8859	4.9552	1.7681		1.7573	6.1596	5.8348	5.3411
H10	3.0298	2.1766	4.2232	1.0887	5.1523	2.6801	4.9376	1.7622	1.7573		6.1303	5.3411	5.0283
H11	3.4332	4.7408	2.1508	5.9824	1.0844	5.2701	2.0663	6.8565	6.1596	6.1303		1.7681	1.7622
H12	3.0009	4.1416	2.1497	5.3706	1.0838	4.9552	1.8859	6.1596	5.8348	5.3411	1.7681		1.7573
H13	3.0298	4.2232	2.1766	5.1523	1.0887	4.9376	2.6801	6.1303	5.3411	5.0283	1.7622	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	136.224	C1	C2	H6	111.641
C1	C3	C5	136.224	C1	C3	H7	111.641
C2	C1	C3	170.030	C2	C4	H8	109.807
C2	C4	H9	109.757	C2	C4	H10	111.617
C3	C5	H11	109.807	C3	C5	H12	109.757
C3	C5	H13	111.617	C4	C2	H6	78.419
C5	C3	H7	78.419	H8	C4	H9	109.264
H8	C4	H10	108.372	H9	C4	H10	107.970
H11	C5	H12	109.264	H11	C5	H13	108.372
H12	C5	H13	107.970

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

using model chemistry: MP3=FULL/6-31+G**

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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