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	hartrees
Energy at 0K	-194.635748
Energy at 298.15K	-194.643145
HF Energy	-193.957831
Nuclear repulsion energy	153.226179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	3093	15.35
2	A	3212	3015	3.30
3	A	3200	3004	41.37
4	A	3195	2998	14.75
5	A	3189	2993	2.35
6	A	3176	2981	7.38
7	A	3090	2901	26.27
8	A	1796	1686	5.75
9	A	1727	1621	2.50
10	A	1555	1459	7.14
11	A	1501	1408	2.38
12	A	1475	1385	3.59
13	A	1377	1292	2.10
14	A	1360	1276	0.11
15	A	1339	1257	1.51
16	A	1244	1168	0.69
17	A	1136	1066	0.31
18	A	1019	957	6.66
19	A	937	880	3.26
20	A	492	461	0.01
21	A	461	433	0.23
22	A	200	188	1.31
23	A	3153	2960	21.33
24	A	1539	1445	6.62
25	A	1100	1032	0.24
26	A	1044	980	44.52
27	A	990	929	5.83
28	A	920	863	41.35
29	A	833	781	2.92
30	A	642	603	1.63
31	A	252	236	2.52
32	A	201	188	0.00
33	A	126	118	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-2.424	0.754	0.000
C2	-1.414	-0.127	0.000
C3	0.000	0.251	0.000
C4	1.007	-0.633	0.000
C5	2.464	-0.270	0.000
H6	-2.246	1.826	0.000
H7	-3.461	0.434	0.000
H8	-1.631	-1.195	0.000
H9	0.220	1.320	0.000
H10	0.774	-1.699	0.000
H11	2.599	0.816	0.000
H12	2.972	-0.678	0.882
H13	2.972	-0.678	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3397	2.4752	3.7008	4.9937	1.0870	1.0850	2.1036	2.7040	4.0295	5.0228	5.6514	5.6514
C2	1.3397		1.4637	2.4738	3.8806	2.1226	2.1220	1.0901	2.1827	2.6938	4.1219	4.5073	4.5073
C3	2.4752	1.4637		1.3406	2.5185	2.7428	3.4654	2.1802	1.0911	2.0979	2.6593	3.2361	3.2361
C4	3.7008	2.4738	1.3406		1.5010	4.0781	4.5937	2.6980	2.1057	1.0909	2.1520	2.1535	2.1535
C5	4.9937	3.8806	2.5185	1.5010		5.1551	5.9662	4.1984	2.7500	2.2130	1.0941	1.0962	1.0962
H6	1.0870	2.1226	2.7428	4.0781	5.1551		1.8474	3.0829	2.5175	4.6412	4.9488	5.8542	5.8542
H7	1.0850	2.1220	3.4654	4.5937	5.9662	1.8474		2.4495	3.7859	4.7411	6.0713	6.5870	6.5870
H8	2.1036	1.0901	2.1802	2.6980	4.1984	3.0829	2.4495		3.1231	2.4572	4.6836	4.7151	4.7151
H9	2.7040	2.1827	1.0911	2.1057	2.7500	2.5175	3.7859	3.1231		3.0689	2.4313	3.5129	3.5129
H10	4.0295	2.6938	2.0979	1.0909	2.2130	4.6412	4.7411	2.4572	3.0689		3.1068	2.5787	2.5787
H11	5.0228	4.1219	2.6593	2.1520	1.0941	4.9488	6.0713	4.6836	2.4313	3.1068		1.7743	1.7743
H12	5.6514	4.5073	3.2361	2.1535	1.0962	5.8542	6.5870	4.7151	3.5129	2.5787	1.7743		1.7632
H13	5.6514	4.5073	3.2361	2.1535	1.0962	5.8542	6.5870	4.7151	3.5129	2.5787	1.7743	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.937	C1	C2	H8	119.588
C2	C1	H6	121.670	C2	C1	H7	121.785
C2	C3	C4	123.746	C2	C3	H9	116.622
C3	C2	H8	116.475	C3	C4	C5	124.727
C3	C4	H10	118.907	C4	C3	H9	119.632
C4	C5	H11	111.070	C4	C5	H12	111.064
C4	C5	H13	111.064	C5	C4	H10	116.366
H6	C1	H7	116.545	H11	C5	H12	108.209
H11	C5	H13	108.209	H12	C5	H13	107.069

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)

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 (1,3-Pentadiene, (E)-)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)