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	hartrees
Energy at 0K	-194.582206
Energy at 298.15K	-194.589750
HF Energy	-193.946683
Nuclear repulsion energy	155.295706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3114	13.06
2	A	3215	3032	1.86
3	A	3203	3021	6.34
4	A	3081	2906	18.80
5	A	1733	1635	0.42
6	A	1538	1450	6.29
7	A	1493	1408	0.02
8	A	1348	1271	0.03
9	A	1296	1222	0.07
10	A	1111	1047	1.50
11	A	1037	978	15.46
12	A	941	888	4.38
13	A	932	879	37.16
14	A	690	651	8.47
15	A	377	355	0.38
16	A	308	290	0.18
17	A	88	83	0.02
18	B	3302	3114	16.32
19	B	3214	3031	7.51
20	B	3203	3021	20.79
21	B	3135	2956	13.40
22	B	1724	1625	9.47
23	B	1497	1411	2.97
24	B	1359	1282	0.07
25	B	1335	1259	3.26
26	B	1207	1138	2.70
27	B	1038	979	18.25
28	B	998	942	2.65
29	B	931	878	33.67
30	B	921	868	8.25
31	B	616	581	10.93
32	B	461	434	2.25
33	B	99	93	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.671
C2	0.000	1.241	-0.177
C3	0.000	-1.241	-0.177
C4	0.976	2.158	-0.180
C5	-0.976	-2.158	-0.180
H6	-0.884	-0.009	1.322
H7	0.884	0.009	1.322
H8	-0.860	1.367	-0.835
H9	0.860	-1.367	-0.835
H10	0.933	3.035	-0.817
H11	-0.933	-3.035	-0.817
H12	1.850	2.061	0.459
H13	-1.850	-2.061	0.459

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5034	1.5034	2.5163	2.5163	1.0981	1.0981	2.2079	2.2079	3.5066	3.5066	2.7778	2.7778
C2	1.5034		2.4830	1.3384	3.5363	2.1430	2.1329	1.0901	2.8239	2.1206	4.4237	2.1208	3.8386
C3	1.5034	2.4830		3.5363	1.3384	2.1329	2.1430	2.8239	1.0901	4.4237	2.1206	3.8386	2.1208
C4	2.5163	1.3384	3.5363		4.7358	3.2263	2.6237	2.1035	3.5862	1.0851	5.5688	1.0868	5.1177
C5	2.5163	3.5363	1.3384	4.7358		2.6237	3.2263	3.5862	2.1035	5.5688	1.0851	5.1177	1.0868
H6	1.0981	2.1430	2.1329	3.2263	2.6237		1.7678	2.5584	3.0886	4.1403	3.7066	3.5362	2.4276
H7	1.0981	2.1329	2.1430	2.6237	3.2263	1.7678		3.0886	2.5584	3.7066	4.1403	2.4276	3.5362
H8	2.2079	1.0901	2.8239	2.1035	3.5862	2.5584	3.0886		3.2294	2.4494	4.4023	3.0822	3.7951
H9	2.2079	2.8239	1.0901	3.5862	2.1035	3.0886	2.5584	3.2294		4.4023	2.4494	3.7951	3.0822
H10	3.5066	2.1206	4.4237	1.0851	5.5688	4.1403	3.7066	2.4494	4.4023		6.3505	1.8481	5.9451
H11	3.5066	4.4237	2.1206	5.5688	1.0851	3.7066	4.1403	4.4023	2.4494	6.3505		5.9451	1.8481
H12	2.7778	2.1208	3.8386	1.0868	5.1177	3.5362	2.4276	3.0822	3.7951	1.8481	5.9451		5.5394
H13	2.7778	3.8386	2.1208	5.1177	1.0868	2.4276	3.5362	3.7951	3.0822	5.9451	1.8481	5.5394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.514	C1	C2	H8	115.790
C1	C3	C5	124.514	C1	C3	H9	115.790
C2	C1	C3	111.336	C2	C1	H6	109.947
C2	C1	H7	109.151	C2	C4	H10	121.749
C2	C4	H12	121.624	C3	C1	H6	109.151
C3	C1	H7	109.947	C3	C5	H11	121.749
C3	C5	H13	121.624	C4	C2	H8	119.688
C5	C3	H9	119.688	H6	C1	H7	107.218
H10	C4	H12	116.627	H11	C5	H13	116.627

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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