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	hartrees
Energy at 0K	-195.030517
Energy at 298.15K	-195.037797
HF Energy	-195.030517
Nuclear repulsion energy	152.503501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3129	15.53
2	A'	3095	3044	4.77
3	A'	3080	3029	63.97
4	A'	3074	3023	8.34
5	A'	3067	3016	0.94
6	A'	3056	3006	3.45
7	A'	2963	2914	36.74
8	A'	1685	1657	14.62
9	A'	1639	1612	3.71
10	A'	1471	1447	9.12
11	A'	1426	1403	3.94
12	A'	1388	1365	2.58
13	A'	1306	1284	2.94
14	A'	1292	1271	0.33
15	A'	1266	1245	2.54
16	A'	1195	1175	1.01
17	A'	1092	1074	0.01
18	A'	971	955	12.07
19	A'	893	878	7.52
20	A'	473	465	0.00
21	A'	438	431	0.29
22	A'	190	187	1.62
23	A"	3012	2963	20.02
24	A"	1458	1434	7.23
25	A"	1030	1013	0.01
26	A"	1018	1002	34.65
27	A"	948	933	4.83
28	A"	869	854	37.20
29	A"	813	800	7.35
30	A"	627	617	0.90
31	A"	257	253	1.89
32	A"	211	207	0.06
33	A"	138	135	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	-2.418	0.824	0.000
C2	-1.415	-0.082	0.000
C3	0.000	0.252	0.000
C4	0.999	-0.662	0.000
C5	2.463	-0.342	0.000
H6	-2.216	1.901	0.000
H7	-3.469	0.520	0.000
H8	-1.661	-1.153	0.000
H9	0.255	1.322	0.000
H10	0.731	-1.729	0.000
H11	2.643	0.746	0.000
H12	2.970	-0.773	0.885
H13	2.970	-0.773	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3512	2.4847	3.7261	5.0186	1.0961	1.0937	2.1168	2.7190	4.0532	5.0617	5.6886	5.6886
C2	1.3512		1.4537	2.4829	3.8869	2.1383	2.1401	1.0994	2.1815	2.7049	4.1415	4.5262	4.5262
C3	2.4847	1.4537		1.3539	2.5339	2.7622	3.4790	2.1756	1.1002	2.1110	2.6889	3.2639	3.2639
C4	3.7261	2.4829	1.3539		1.4984	4.1114	4.6215	2.7053	2.1188	1.1001	2.1641	2.1629	2.1629
C5	5.0186	3.8869	2.5339	1.4984		5.1891	5.9942	4.2032	2.7653	2.2187	1.1029	1.1069	1.1069
H6	1.0961	2.1383	2.7622	4.1114	5.1891		1.8646	3.1041	2.5377	4.6750	4.9944	5.9012	5.9012
H7	1.0937	2.1401	3.4790	4.6215	5.9942	1.8646		2.4631	3.8090	4.7635	6.1160	6.6263	6.6263
H8	2.1168	1.0994	2.1756	2.7053	4.2032	3.1041	2.4631		3.1301	2.4600	4.7044	4.7298	4.7298
H9	2.7190	2.1815	1.1002	2.1188	2.7653	2.5377	3.8090	3.1301		3.0875	2.4567	3.5416	3.5416
H10	4.0532	2.7049	2.1110	1.1001	2.2187	4.6750	4.7635	2.4600	3.0875		3.1272	2.5902	2.5902
H11	5.0617	4.1415	2.6889	2.1641	1.1029	4.9944	6.1160	4.7044	2.4567	3.1272		1.7880	1.7880
H12	5.6886	4.5262	3.2639	2.1629	1.1069	5.9012	6.6263	4.7298	3.5416	2.5902	1.7880		1.7700
H13	5.6886	4.5262	3.2639	2.1629	1.1069	5.9012	6.6263	4.7298	3.5416	2.5902	1.7880	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.670	C1	C2	H8	119.131
C2	C1	H6	121.440	C2	C1	H7	121.810
C2	C3	C4	124.302	C2	C3	H9	116.662
C3	C2	H8	116.199	C3	C4	C5	125.261
C3	C4	H10	118.311	C4	C3	H9	119.037
C4	C5	H11	111.691	C4	C5	H12	111.356
C4	C5	H13	111.356	C5	C4	H10	116.428
H6	C1	H7	116.749	H11	C5	H12	108.014
H11	C5	H13	108.014	H12	C5	H13	106.167

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	-0.378
2	C	-0.070
3	C	-0.106
4	C	-0.111
5	C	-0.537
6	H	0.147
7	H	0.150
8	H	0.131
9	H	0.125
10	H	0.134
11	H	0.169
12	H	0.174
13	H	0.174

	x	y	z	Total
	0.604	-0.220	0.000	0.643
CHELPG
AIM
ESP

	x	y	z
x	14.299	-2.818	-0.002
y	-2.818	8.442	0.001
z	-0.002	0.001	3.894

<r²>	174.699
(<r²>)^1/2	13.217

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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