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	hartrees
Energy at 0K	-194.641510
Energy at 298.15K	-194.648887
HF Energy	-193.957495
Nuclear repulsion energy	153.043026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3096	16.33
2	A'	3189	3018	4.02
3	A'	3177	3007	44.73
4	A'	3171	3001	13.45
5	A'	3167	2998	1.54
6	A'	3153	2984	7.77
7	A'	3066	2902	27.33
8	A'	1789	1693	4.10
9	A'	1718	1626	1.94
10	A'	1548	1465	6.63
11	A'	1493	1413	2.20
12	A'	1470	1391	3.36
13	A'	1371	1298	2.02
14	A'	1354	1282	0.12
15	A'	1334	1263	1.48
16	A'	1239	1173	0.57
17	A'	1131	1071	0.31
18	A'	1015	961	5.80
19	A'	934	884	2.87
20	A'	489	463	0.01
21	A'	460	436	0.17
22	A'	200	190	1.11
23	A"	3129	2962	22.53
24	A"	1532	1450	6.28
25	A"	1097	1038	0.24
26	A"	1037	981	43.26
27	A"	985	933	5.63
28	A"	923	873	39.06
29	A"	833	788	3.21
30	A"	639	605	1.69
31	A"	249	236	2.45
32	A"	198	187	0.00
33	A"	125	118	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-2.433	0.748	0.000
C2	-1.417	-0.129	0.000
C3	0.000	0.252	0.000
C4	1.013	-0.630	0.000
C5	2.471	-0.266	0.000
H6	-2.263	1.825	0.000
H7	-3.471	0.423	0.000
H8	-1.629	-1.201	0.000
H9	0.214	1.325	0.000
H10	0.785	-1.699	0.000
H11	2.606	0.822	0.000
H12	2.979	-0.675	0.883
H13	2.979	-0.675	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3425	2.4835	3.7115	5.0081	1.0896	1.0876	2.1087	2.7097	4.0435	5.0404	5.6661	5.6661
C2	1.3425		1.4675	2.4810	3.8905	2.1288	2.1267	1.0926	2.1849	2.7049	4.1344	4.5175	4.5175
C3	2.4835	1.4675		1.3430	2.5246	2.7559	3.4753	2.1826	1.0935	2.1036	2.6680	3.2429	3.2429
C4	3.7115	2.4810	1.3430		1.5030	4.0935	4.6057	2.7024	2.1112	1.0935	2.1559	2.1564	2.1564
C5	5.0081	3.8905	2.5246	1.5030		5.1752	5.9817	4.2049	2.7606	2.2130	1.0961	1.0983	1.0983
H6	1.0896	2.1288	2.7559	4.0935	5.1752		1.8504	3.0912	2.5276	4.6595	4.9719	5.8748	5.8748
H7	1.0876	2.1267	3.4753	4.6057	5.9817	1.8504		2.4556	3.7942	4.7559	6.0906	6.6025	6.6025
H8	2.1087	1.0926	2.1826	2.7024	4.2049	3.0912	2.4556		3.1263	2.4648	4.6934	4.7214	4.7214
H9	2.7097	2.1849	1.0935	2.1112	2.7606	2.5276	3.7942	3.1263		3.0773	2.4444	3.5247	3.5247
H10	4.0435	2.7049	2.1036	1.0935	2.2130	4.6595	4.7559	2.4648	3.0773		3.1104	2.5778	2.5778
H11	5.0404	4.1344	2.6680	2.1559	1.0961	4.9719	6.0906	4.6934	2.4444	3.1104		1.7776	1.7776
H12	5.6661	4.5175	3.2429	2.1564	1.0983	5.8748	6.6025	4.7214	3.5247	2.5778	1.7776		1.7669
H13	5.6661	4.5175	3.2429	2.1564	1.0983	5.8748	6.6025	4.7214	3.5247	2.5778	1.7776	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.151	C1	C2	H8	119.634
C2	C1	H6	121.818	C2	C1	H7	121.776
C2	C3	C4	123.893	C2	C3	H9	116.353
C3	C2	H8	116.215	C3	C4	C5	124.923
C3	C4	H10	119.042	C4	C3	H9	119.753
C4	C5	H11	111.124	C4	C5	H12	111.036
C4	C5	H13	111.036	C5	C4	H10	116.036
H6	C1	H7	116.407	H11	C5	H12	108.198
H11	C5	H13	108.198	H12	C5	H13	107.093

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

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