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	hartrees
Energy at 0K	-194.185865
Energy at 298.15K	-194.193172
Nuclear repulsion energy	153.754384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3130	7.79
2	A	3096	3039	1.67
3	A	3078	3021	42.12
4	A	3075	3018	9.40
5	A	3064	3006	3.36
6	A	3060	3003	1.18
7	A	2968	2912	23.37
8	A	1723	1691	17.17
9	A	1668	1637	3.90
10	A	1449	1422	11.18
11	A	1410	1384	9.58
12	A	1371	1345	4.99
13	A	1289	1265	2.80
14	A	1281	1257	0.03
15	A	1244	1221	1.34
16	A	1201	1179	1.48
17	A	1118	1097	0.15
18	A	966	948	15.34
19	A	893	876	9.77
20	A	479	470	0.00
21	A	437	428	0.23
22	A	186	183	1.74
23	A	3026	2969	10.61
24	A	1433	1406	10.48
25	A	1022	1003	0.59
26	A	1014	995	35.05
27	A	944	926	7.63
28	A	872	856	36.79
29	A	822	806	12.83
30	A	633	621	1.12
31	A	265	260	2.11
32	A	219	215	0.06
33	A	142	139	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	-2.387	0.830	0.000
C2	-1.398	-0.077	0.000
C3	0.000	0.249	0.000
C4	0.987	-0.663	0.000
C5	2.431	-0.350	0.000
H6	-2.167	1.904	0.000
H7	-3.442	0.539	0.000
H8	-1.647	-1.149	0.000
H9	0.262	1.320	0.000
H10	0.705	-1.727	0.000
H11	2.610	0.739	0.000
H12	2.941	-0.780	0.883
H13	2.941	-0.780	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3410	2.4564	3.6890	4.9605	1.0971	1.0941	2.1128	2.6939	4.0120	4.9978	5.6359	5.6359
C2	1.3410		1.4360	2.4562	3.8395	2.1248	2.1339	1.1011	2.1698	2.6736	4.0906	4.4845	4.4845
C3	2.4564	1.4360		1.3437	2.5041	2.7264	3.4539	2.1608	1.1022	2.0986	2.6555	3.2392	3.2392
C4	3.6890	2.4562	1.3437		1.4777	4.0661	4.5886	2.6785	2.1108	1.1016	2.1443	2.1482	2.1482
C5	4.9605	3.8395	2.5041	1.4777		5.1209	5.9398	4.1558	2.7378	2.2084	1.1035	1.1069	1.1069
H6	1.0971	2.1248	2.7264	4.0661	5.1209		1.8683	3.0977	2.4980	4.6297	4.9169	5.8378	5.8378
H7	1.0941	2.1339	3.4539	4.5886	5.9398	1.8683		2.4639	3.7852	4.7253	6.0551	6.5776	6.5776
H8	2.1128	1.1011	2.1608	2.6785	4.1558	3.0977	2.4639		3.1212	2.4217	4.6570	4.6873	4.6873
H9	2.6939	2.1698	1.1022	2.1108	2.7378	2.4980	3.7852	3.1212		3.0793	2.4190	3.5171	3.5171
H10	4.0120	2.6736	2.0986	1.1016	2.2084	4.6297	4.7253	2.4217	3.0793		3.1163	2.5847	2.5847
H11	4.9978	4.0906	2.6555	2.1443	1.1035	4.9169	6.0551	4.6570	2.4190	3.1163		1.7879	1.7879
H12	5.6359	4.4845	3.2392	2.1482	1.1069	5.8378	6.5776	4.6873	3.5171	2.5847	1.7879		1.7667
H13	5.6359	4.4845	3.2392	2.1482	1.1069	5.8378	6.5776	4.6873	3.5171	2.5847	1.7879	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.357	C1	C2	H8	119.472
C2	C1	H6	120.934	C2	C1	H7	122.068
C2	C3	C4	124.135	C2	C3	H9	116.877
C3	C2	H8	116.171	C3	C4	C5	125.065
C3	C4	H10	117.901	C4	C3	H9	118.988
C4	C5	H11	111.523	C4	C5	H12	111.628
C4	C5	H13	111.628	C5	C4	H10	117.034
H6	C1	H7	116.997	H11	C5	H12	107.960
H11	C5	H13	107.960	H12	C5	H13	105.878

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

using model chemistry: LSDA/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	-0.417
2	C	-0.071
3	C	-0.110
4	C	-0.118
5	C	-0.599
6	H	0.159
7	H	0.163
8	H	0.143
9	H	0.135
10	H	0.146
11	H	0.184
12	H	0.192
13	H	0.192

	x	y	z	Total
	0.664	-0.247	0.000	0.709
CHELPG
AIM
ESP

	x	y	z
x	14.201	-2.776	0.000
y	-2.776	8.506	0.000
z	0.000	0.000	3.897

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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