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	hartrees
Energy at 0K	-194.854797
Energy at 298.15K	-194.862225
HF Energy	-194.029463
Nuclear repulsion energy	153.806056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3116	8.27
2	A'	3189	3028	10.08
3	A'	3180	3020	29.75
4	A'	3178	3017	6.06
5	A'	3172	3012	1.15
6	A'	3161	3001	4.00
7	A'	3064	2909	25.08
8	A'	1719	1632	9.45
9	A'	1658	1575	3.98
10	A'	1506	1430	8.18
11	A'	1460	1386	4.55
12	A'	1414	1343	3.19
13	A'	1331	1264	3.05
14	A'	1318	1251	0.24
15	A'	1290	1225	1.39
16	A'	1215	1153	0.78
17	A'	1114	1058	0.03
18	A'	992	942	7.95
19	A'	912	866	4.87
20	A'	482	457	0.02
21	A'	448	425	0.32
22	A'	194	184	1.54
23	A"	3135	2976	13.18
24	A"	1494	1419	6.38
25	A"	1066	1012	0.48
26	A"	1046	993	46.62
27	A"	981	931	7.55
28	A"	922	876	36.43
29	A"	834	792	4.03
30	A"	648	615	2.28
31	A"	259	246	2.13
32	A"	211	200	0.09
33	A"	134	127	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.413	0.768	0.000
C2	-1.407	-0.117	0.000
C3	0.000	0.253	0.000
C4	1.002	-0.638	0.000
C5	2.454	-0.286	0.000
H6	-2.225	1.833	0.000
H7	-3.445	0.449	0.000
H8	-1.627	-1.180	0.000
H9	0.225	1.316	0.000
H10	0.757	-1.696	0.000
H11	2.597	0.793	0.000
H12	2.954	-0.699	0.877
H13	2.954	-0.699	-0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3393	2.4672	3.6924	4.9796	1.0823	1.0802	2.0998	2.6947	4.0144	5.0098	5.6322	5.6322
C2	1.3393		1.4552	2.4645	3.8649	2.1149	2.1149	1.0851	2.1722	2.6788	4.1062	4.4864	4.4864
C3	2.4672	1.4552		1.3402	2.5124	2.7292	3.4507	2.1679	1.0862	2.0905	2.6523	3.2249	3.2249
C4	3.6924	2.4645	1.3402		1.4943	4.0640	4.5775	2.6839	2.1017	1.0861	2.1428	2.1411	2.1411
C5	4.9796	3.8649	2.5124	1.4943		5.1365	5.9446	4.1776	2.7442	2.2063	1.0885	1.0905	1.0905
H6	1.0823	2.1149	2.7292	4.0640	5.1365		1.8454	3.0718	2.5045	4.6202	4.9327	5.8310	5.8310
H7	1.0802	2.1149	3.4507	4.5775	5.9446	1.8454		2.4409	3.7715	4.7176	6.0517	6.5600	6.5600
H8	2.0998	1.0851	2.1679	2.6839	4.1776	3.0718	2.4409		3.1077	2.4391	4.6618	4.6888	4.6888
H9	2.6947	2.1722	1.0862	2.1017	2.7442	2.5045	3.7715	3.1077		3.0578	2.4282	3.5029	3.5029
H10	4.0144	2.6788	2.0905	1.0861	2.2063	4.6202	4.7176	2.4391	3.0578		3.0951	2.5671	2.5671
H11	5.0098	4.1062	2.6523	2.1428	1.0885	4.9327	6.0517	4.6618	2.4282	3.0951		1.7668	1.7668
H12	5.6322	4.4864	3.2249	2.1411	1.0905	5.8310	6.5600	4.6888	3.5029	2.5671	1.7668		1.7536
H13	5.6322	4.4864	3.2249	2.1411	1.0905	5.8310	6.5600	4.6888	3.5029	2.5671	1.7668	1.7536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.933	C1	C2	H8	119.655
C2	C1	H6	121.333	C2	C1	H7	121.509
C2	C3	C4	123.625	C2	C3	H9	116.710
C3	C2	H8	116.411	C3	C4	C5	124.745
C3	C4	H10	118.620	C4	C3	H9	119.665
C4	C5	H11	111.154	C4	C5	H12	110.890
C4	C5	H13	110.890	C5	C4	H10	116.635
H6	C1	H7	117.158	H11	C5	H12	108.361
H11	C5	H13	108.361	H12	C5	H13	107.039

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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