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	hartrees
Energy at 0K	-194.624888
Energy at 298.15K	-194.632439
HF Energy	-193.947083
Nuclear repulsion energy	155.115874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3088	16.07
2	A	3211	3014	2.51
3	A	3200	3003	6.94
4	A	3082	2892	20.34
5	A	1769	1661	0.44
6	A	1541	1446	6.40
7	A	1497	1405	0.03
8	A	1356	1273	0.02
9	A	1300	1221	0.04
10	A	1117	1049	1.74
11	A	1037	974	14.62
12	A	942	884	15.28
13	A	941	883	26.36
14	A	690	648	8.35
15	A	380	357	0.47
16	A	306	287	0.16
17	A	87	82	0.01
18	A	3289	3088	19.95
19	A	3210	3013	8.18
20	A	3200	3003	23.87
21	A	3126	2934	15.56
22	A	1759	1651	10.14
23	A	1503	1411	3.63
24	A	1370	1286	0.13
25	A	1342	1260	4.04
26	A	1210	1136	2.59
27	A	1038	975	17.53
28	A	1002	940	2.80
29	A	941	883	34.55
30	A	924	867	6.81
31	A	616	579	10.47
32	A	461	433	2.28
33	A	97	91	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.669
C2	0.000	1.248	-0.178
C3	0.000	-1.248	-0.178
C4	0.973	2.161	-0.178
C5	-0.973	-2.161	-0.178
H6	-0.883	-0.009	1.321
H7	0.883	0.009	1.321
H8	-0.859	1.374	-0.838
H9	0.859	-1.374	-0.838
H10	0.933	3.041	-0.814
H11	-0.933	-3.041	-0.814
H12	1.847	2.065	0.462
H13	-1.847	-2.065	0.462

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5087	1.5087	2.5173	2.5173	1.0980	1.0980	2.2124	2.2124	3.5093	3.5093	2.7780	2.7780
C2	1.5087		2.4967	1.3346	3.5460	2.1472	2.1362	1.0899	2.8370	2.1183	4.4352	2.1183	3.8468
C3	1.5087	2.4967		3.5460	1.3346	2.1362	2.1472	2.8370	1.0899	4.4352	2.1183	3.8468	2.1183
C4	2.5173	1.3346	3.5460		4.7409	3.2262	2.6245	2.1002	3.5981	1.0856	5.5768	1.0873	5.1210
C5	2.5173	3.5460	1.3346	4.7409		2.6245	3.2262	3.5981	2.1002	5.5768	1.0856	5.1210	1.0873
H6	1.0980	2.1472	2.1362	3.2262	2.6245		1.7663	2.5643	3.0913	4.1426	3.7080	3.5347	2.4273
H7	1.0980	2.1362	2.1472	2.6245	3.2262	1.7663		3.0913	2.5643	3.7080	4.1426	2.4273	3.5347
H8	2.2124	1.0899	2.8370	2.1002	3.5981	2.5643	3.0913		3.2402	2.4472	4.4154	3.0799	3.8067
H9	2.2124	2.8370	1.0899	3.5981	2.1002	3.0913	2.5643	3.2402		4.4154	2.4472	3.8067	3.0799
H10	3.5093	2.1183	4.4352	1.0856	5.5768	4.1426	3.7080	2.4472	4.4154		6.3614	1.8479	5.9517
H11	3.5093	4.4352	2.1183	5.5768	1.0856	3.7080	4.1426	4.4154	2.4472	6.3614		5.9517	1.8479
H12	2.7780	2.1183	3.8468	1.0873	5.1210	3.5347	2.4273	3.0799	3.8067	1.8479	5.9517		5.5405
H13	2.7780	3.8468	2.1183	5.1210	1.0873	2.4273	3.5347	3.8067	3.0799	5.9517	1.8479	5.5405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.481	C1	C2	H8	115.794
C1	C3	C5	124.481	C1	C3	H9	115.794
C2	C1	C3	111.677	C2	C1	H6	109.922
C2	C1	H7	109.056	C2	C4	H10	121.815
C2	C4	H12	121.675	C3	C1	H6	109.056
C3	C1	H7	109.922	C3	C5	H11	121.815
C3	C5	H13	121.675	C4	C2	H8	119.714
C5	C3	H9	119.714	H6	C1	H7	107.098
H10	C4	H12	116.510	H11	C5	H13	116.510

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

using model chemistry: MP3/6-31G*

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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All results from a given calculation for C5H8 (1,4-Pentadiene)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)