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	hartrees
Energy at 0K	-193.905566
Energy at 298.15K	-193.913298
Nuclear repulsion energy	153.357678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3433	3091	37.55
2	A	3353	3019	43.03
3	A	3343	3010	22.59
4	A	3332	3000	25.71
5	A	3329	2997	7.73
6	A	3286	2958	25.90
7	A	3187	2870	65.19
8	A	1883	1695	21.54
9	A	1800	1621	13.80
10	A	1643	1479	12.41
11	A	1596	1437	4.65
12	A	1573	1416	5.71
13	A	1464	1318	3.29
14	A	1444	1300	0.97
15	A	1430	1288	0.28
16	A	1314	1183	2.72
17	A	1189	1070	2.01
18	A	1077	970	9.32
19	A	989	891	4.02
20	A	516	464	0.01
21	A	491	442	0.65
22	A	214	193	1.45
23	A	3252	2928	46.37
24	A	1633	1470	11.41
25	A	1200	1080	1.29
26	A	1155	1040	26.11
27	A	1117	1006	117.38
28	A	1088	980	16.08
29	A	956	861	7.26
30	A	714	643	4.46
31	A	274	247	4.39
32	A	210	189	0.07
33	A	138	125	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.443	0.718	0.000
C2	-1.417	-0.140	0.000
C3	0.000	0.256	0.000
C4	1.016	-0.614	0.000
C5	2.477	-0.244	0.000
H6	-2.294	1.783	0.000
H7	-3.461	0.377	0.000
H8	-1.616	-1.198	0.000
H9	0.203	1.314	0.000
H10	0.798	-1.670	0.000
H11	2.616	0.831	0.000
H12	2.978	-0.649	0.874
H13	2.978	-0.649	-0.874

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3373	2.4863	3.7067	5.0130	1.0755	1.0734	2.0872	2.7120	4.0256	5.0598	5.6585	5.6585
C2	1.3373		1.4712	2.4789	3.8953	2.1133	2.1078	1.0770	2.1763	2.6921	4.1477	4.5097	4.5097
C3	2.4863	1.4712		1.3375	2.5268	2.7558	3.4627	2.1737	1.0772	2.0846	2.6780	3.2328	3.2328
C4	3.7067	2.4789	1.3375		1.5069	4.0868	4.5851	2.6960	2.0923	1.0784	2.1552	2.1478	2.1478
C5	5.0130	3.8953	2.5268	1.5069		5.1835	5.9698	4.2024	2.7564	2.2030	1.0834	1.0861	1.0861
H6	1.0755	2.1133	2.7558	4.0868	5.1835		1.8275	3.0575	2.5404	4.6350	5.0010	5.8713	5.8713
H7	1.0734	2.1078	3.4627	4.5851	5.9698	1.8275		2.4256	3.7814	4.7248	6.0932	6.5780	6.5780
H8	2.0872	1.0770	2.1737	2.6960	4.2024	3.0575	2.4256		3.1012	2.4593	4.6927	4.7080	4.7080
H9	2.7120	2.1763	1.0772	2.0923	2.7564	2.5404	3.7814	3.1012		3.0426	2.4608	3.5099	3.5099
H10	4.0256	2.6921	2.0846	1.0784	2.2030	4.6350	4.7248	2.4593	3.0426		3.0915	2.5608	2.5608
H11	5.0598	4.1477	2.6780	2.1552	1.0834	5.0010	6.0932	4.6927	2.4608	3.0915		1.7567	1.7567
H12	5.6585	4.5097	3.2328	2.1478	1.0861	5.8713	6.5780	4.7080	3.5099	2.5608	1.7567		1.7484
H13	5.6585	4.5097	3.2328	2.1478	1.0861	5.8713	6.5780	4.7080	3.5099	2.5608	1.7567	1.7484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.507	C1	C2	H8	119.262
C2	C1	H6	121.929	C2	C1	H7	121.557
C2	C3	C4	123.843	C2	C3	H9	116.445
C3	C2	H8	116.231	C3	C4	C5	125.223
C3	C4	H10	118.882	C4	C3	H9	119.711
C4	C5	H11	111.577	C4	C5	H12	110.811
C4	C5	H13	110.811	C5	C4	H10	115.896
H6	C1	H7	116.515	H11	C5	H12	108.142
H11	C5	H13	108.142	H12	C5	H13	107.196

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

using model chemistry: HF/SDD

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	-0.536
2	C	-0.034
3	C	-0.175
4	C	-0.125
5	C	-0.619
6	H	0.180
7	H	0.190
8	H	0.182
9	H	0.193
10	H	0.181
11	H	0.184
12	H	0.189
13	H	0.189

	x	y	z	Total
	0.651	-0.251	0.000	0.698
CHELPG
AIM
ESP

	x	y	z
x	13.013	-3.405	0.000
y	-3.405	8.077	0.000
z	0.000	0.000	4.105

<r²>	174.437
(<r²>)^1/2	13.207

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

using model chemistry: HF/SDD

States and conformations

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