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	hartrees
Energy at 0K	-194.683503
Energy at 298.15K	-194.690913
HF Energy	-193.971671
Nuclear repulsion energy	153.655601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3343	3123	12.97
2	A	3244	3031	4.21
3	A	3233	3021	53.66
4	A	3231	3019	1.09
5	A	3220	3009	3.82
6	A	3218	3007	2.73
7	A	3118	2913	27.47
8	A	1763	1648	5.64
9	A	1700	1589	1.83
10	A	1555	1453	6.08
11	A	1500	1401	1.76
12	A	1465	1369	3.52
13	A	1365	1275	2.47
14	A	1350	1262	0.13
15	A	1328	1241	1.97
16	A	1243	1161	0.56
17	A	1137	1062	0.22
18	A	1015	949	6.61
19	A	934	873	3.73
20	A	489	457	0.01
21	A	458	428	0.24
22	A	198	185	1.36
23	A	3198	2988	19.57
24	A	1539	1438	5.21
25	A	1091	1019	0.36
26	A	1055	985	40.26
27	A	992	927	4.21
28	A	911	851	36.40
29	A	821	767	2.02
30	A	643	600	1.16
31	A	253	236	2.17
32	A	204	191	0.00
33	A	129	120	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	-2.409	0.787	0.000
C2	-1.409	-0.108	0.000
C3	0.000	0.251	0.000
C4	0.999	-0.648	0.000
C5	2.453	-0.302	0.000
H6	-2.211	1.850	0.000
H7	-3.444	0.480	0.000
H8	-1.642	-1.168	0.000
H9	0.237	1.311	0.000
H10	0.748	-1.704	0.000
H11	2.598	0.777	0.000
H12	2.954	-0.713	0.876
H13	2.954	-0.713	-0.876

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3418	2.4678	3.6975	4.9821	1.0812	1.0793	2.0995	2.6975	4.0207	5.0070	5.6373	5.6373
C2	1.3418		1.4538	2.4676	3.8665	2.1158	2.1180	1.0849	2.1730	2.6827	4.1034	4.4911	4.4911
C3	2.4678	1.4538		1.3436	2.5143	2.7288	3.4513	2.1695	1.0861	2.0927	2.6508	3.2286	3.2286
C4	3.6975	2.4676	1.3436		1.4944	4.0673	4.5836	2.6914	2.1011	1.0857	2.1413	2.1436	2.1436
C5	4.9821	3.8665	2.5143	1.4944		5.1364	5.9481	4.1850	2.7401	2.2077	1.0881	1.0901	1.0901
H6	1.0812	2.1158	2.7288	4.0673	5.1364		1.8426	3.0706	2.5072	4.6241	4.9277	5.8323	5.8323
H7	1.0793	2.1180	3.4513	4.5836	5.9481	1.8426		2.4417	3.7735	4.7260	6.0491	6.5669	6.5669
H8	2.0995	1.0849	2.1695	2.6914	4.1850	3.0706	2.4417		3.1099	2.4487	4.6643	4.7008	4.7008
H9	2.6975	2.1730	1.0861	2.1011	2.7401	2.5072	3.7735	3.1099		3.0573	2.4205	3.4990	3.4990
H10	4.0207	2.6827	2.0927	1.0857	2.2077	4.6241	4.7260	2.4487	3.0573		3.0947	2.5729	2.5729
H11	5.0070	4.1034	2.6508	2.1413	1.0881	4.9277	6.0491	4.6643	2.4205	3.0947		1.7643	1.7643
H12	5.6373	4.4911	3.2286	2.1436	1.0901	5.8323	6.5669	4.7008	3.4990	2.5729	1.7643		1.7529
H13	5.6373	4.4911	3.2286	2.1436	1.0901	5.8323	6.5669	4.7008	3.4990	2.5729	1.7643	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.898	C1	C2	H8	119.426
C2	C1	H6	121.286	C2	C1	H7	121.669
C2	C3	C4	123.754	C2	C3	H9	116.904
C3	C2	H8	116.676	C3	C4	C5	124.655
C3	C4	H10	118.570	C4	C3	H9	119.342
C4	C5	H11	111.056	C4	C5	H12	111.113
C4	C5	H13	111.113	C5	C4	H10	116.775
H6	C1	H7	117.045	H11	C5	H12	108.188
H11	C5	H13	108.188	H12	C5	H13	107.025

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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