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	hartrees
Energy at 0K	-194.740188
Energy at 298.15K	-194.747518
HF Energy	-193.978496
Nuclear repulsion energy	153.446873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3112	15.50
2	A'	3250	3028	7.30
3	A'	3241	3020	36.27
4	A'	3235	3014	19.19
5	A'	3230	3009	1.46
6	A'	3211	2992	10.47
7	A'	3118	2905	32.23
8	A'	1789	1667	9.28
9	A'	1720	1602	5.01
10	A'	1550	1444	8.12
11	A'	1504	1401	2.31
12	A'	1471	1371	3.27
13	A'	1373	1279	2.46
14	A'	1358	1265	0.43
15	A'	1338	1246	1.78
16	A'	1242	1157	0.63
17	A'	1134	1056	0.04
18	A'	1017	948	6.16
19	A'	935	871	3.48
20	A'	490	456	0.03
21	A'	459	428	0.29
22	A'	199	186	1.30
23	A"	3186	2968	19.46
24	A"	1528	1423	6.20
25	A"	1087	1013	1.47
26	A"	1039	968	60.52
27	A"	980	913	6.65
28	A"	905	843	46.39
29	A"	816	760	2.88
30	A"	630	587	3.24
31	A"	235	219	3.15
32	A"	188	175	0.12
33	A"	111	103	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-2.430	0.749	0.000
C2	-1.414	-0.129	0.000
C3	0.000	0.252	0.000
C4	1.012	-0.630	0.000
C5	2.466	-0.265	0.000
H6	-2.257	1.816	0.000
H7	-3.459	0.424	0.000
H8	-1.625	-1.193	0.000
H9	0.214	1.316	0.000
H10	0.784	-1.691	0.000
H11	2.599	0.815	0.000
H12	2.970	-0.671	0.877
H13	2.970	-0.671	-0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3419	2.4799	3.7074	4.9998	1.0814	1.0791	2.1013	2.7036	4.0348	5.0290	5.6516	5.6516
C2	1.3419		1.4648	2.4775	3.8832	2.1199	2.1176	1.0844	2.1770	2.6969	4.1229	4.5040	4.5040
C3	2.4799	1.4648		1.3423	2.5199	2.7464	3.4629	2.1745	1.0856	2.0952	2.6593	3.2314	3.2314
C4	3.7074	2.4775	1.3423		1.4997	4.0831	4.5930	2.6965	2.1035	1.0853	2.1466	2.1460	2.1460
C5	4.9998	3.8832	2.5199	1.4997		5.1618	5.9649	4.1956	2.7521	2.2057	1.0882	1.0901	1.0901
H6	1.0814	2.1199	2.7464	4.0831	5.1618		1.8392	3.0745	2.5211	4.6423	4.9582	5.8550	5.8550
H7	1.0791	2.1176	3.4629	4.5930	5.9649	1.8392		2.4440	3.7793	4.7404	6.0702	6.5799	6.5799
H8	2.1013	1.0844	2.1745	2.6965	4.1956	3.0745	2.4440		3.1107	2.4602	4.6771	4.7072	4.7072
H9	2.7036	2.1770	1.0856	2.1035	2.7521	2.5211	3.7793	3.1107		3.0609	2.4371	3.5094	3.5094
H10	4.0348	2.6969	2.0952	1.0853	2.2057	4.6423	4.7404	2.4602	3.0609		3.0946	2.5668	2.5668
H11	5.0290	4.1229	2.6593	2.1466	1.0882	4.9582	6.0702	4.6771	2.4371	3.0946		1.7655	1.7655
H12	5.6516	4.5040	3.2314	2.1460	1.0901	5.8550	6.5799	4.7072	3.5094	2.5668	1.7655		1.7545
H13	5.6516	4.5040	3.2314	2.1460	1.0901	5.8550	6.5799	4.7072	3.5094	2.5668	1.7655	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.090	C1	C2	H8	119.627
C2	C1	H6	121.671	C2	C1	H7	121.628
C2	C3	C4	123.855	C2	C3	H9	116.426
C3	C2	H8	116.283	C3	C4	C5	124.829
C3	C4	H10	118.951	C4	C3	H9	119.719
C4	C5	H11	111.090	C4	C5	H12	110.931
C4	C5	H13	110.931	C5	C4	H10	116.220
H6	C1	H7	116.701	H11	C5	H12	108.289
H11	C5	H13	108.289	H12	C5	H13	107.169

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

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

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

States and conformations

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