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	hartrees
Energy at 0K	-194.196411
Energy at 298.15K	-194.203724
Nuclear repulsion energy	153.822310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3131	6.82
2	A	3092	3034	0.97
3	A	3079	3022	30.55
4	A	3074	3017	17.14
5	A	3064	3007	3.81
6	A	3060	3003	1.39
7	A	2966	2911	21.87
8	A	1720	1688	17.93
9	A	1665	1633	3.79
10	A	1431	1404	9.59
11	A	1398	1372	10.74
12	A	1354	1328	4.78
13	A	1279	1255	2.80
14	A	1272	1249	0.00
15	A	1232	1209	1.28
16	A	1194	1171	1.55
17	A	1113	1092	0.28
18	A	959	941	14.96
19	A	887	870	10.21
20	A	479	470	0.00
21	A	436	428	0.21
22	A	186	183	1.79
23	A	3028	2972	9.66
24	A	1414	1388	9.78
25	A	1012	993	0.80
26	A	1011	992	33.27
27	A	941	924	8.05
28	A	873	857	34.82
29	A	820	805	11.76
30	A	633	621	1.04
31	A	265	260	2.09
32	A	219	215	0.04
33	A	142	139	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	-2.387	0.828	0.000
C2	-1.398	-0.077	0.000
C3	0.000	0.250	0.000
C4	0.987	-0.661	0.000
C5	2.431	-0.349	0.000
H6	-2.166	1.902	0.000
H7	-3.441	0.536	0.000
H8	-1.645	-1.150	0.000
H9	0.262	1.320	0.000
H10	0.704	-1.726	0.000
H11	2.609	0.739	0.000
H12	2.941	-0.779	0.882
H13	2.941	-0.779	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3405	2.4560	3.6881	4.9591	1.0964	1.0934	2.1118	2.6942	4.0090	4.9965	5.6339	5.6339
C2	1.3405		1.4356	2.4556	3.8381	2.1227	2.1326	1.1006	2.1695	2.6710	4.0890	4.4825	4.4825
C3	2.4560	1.4356		1.3433	2.5032	2.7242	3.4525	2.1599	1.1017	2.0968	2.6543	3.2376	3.2376
C4	3.6881	2.4556	1.3433		1.4768	4.0635	4.5867	2.6774	2.1098	1.1011	2.1426	2.1466	2.1466
C5	4.9591	3.8381	2.5032	1.4768		5.1181	5.9374	4.1538	2.7364	2.2082	1.1025	1.1059	1.1059
H6	1.0964	2.1227	2.7242	4.0635	5.1181		1.8683	3.0954	2.4968	4.6252	4.9144	5.8344	5.8344
H7	1.0934	2.1326	3.4525	4.5867	5.9374	1.8683		2.4623	3.7846	4.7212	6.0528	6.5745	6.5745
H8	2.1118	1.1006	2.1599	2.6774	4.1538	3.0954	2.4623		3.1202	2.4188	4.6546	4.6847	4.6847
H9	2.6942	2.1695	1.1017	2.1098	2.7364	2.4968	3.7846	3.1202		3.0771	2.4177	3.5152	3.5152
H10	4.0090	2.6710	2.0968	1.1011	2.2082	4.6252	4.7212	2.4188	3.0771		3.1148	2.5841	2.5841
H11	4.9965	4.0890	2.6543	2.1426	1.1025	4.9144	6.0528	4.6546	2.4177	3.1148		1.7864	1.7864
H12	5.6339	4.4825	3.2376	2.1466	1.1059	5.8344	6.5745	4.6847	3.5152	2.5841	1.7864		1.7644
H13	5.6339	4.4825	3.2376	2.1466	1.1059	5.8344	6.5745	4.6847	3.5152	2.5841	1.7864	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.384	C1	C2	H8	119.463
C2	C1	H6	120.837	C2	C1	H7	122.049
C2	C3	C4	124.137	C2	C3	H9	116.911
C3	C2	H8	116.153	C3	C4	C5	125.083
C3	C4	H10	117.798	C4	C3	H9	118.952
C4	C5	H11	111.517	C4	C5	H12	111.626
C4	C5	H13	111.626	C5	C4	H10	117.120
H6	C1	H7	117.114	H11	C5	H12	107.987
H11	C5	H13	107.987	H12	C5	H13	105.834

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	-0.329
2	C	-0.047
3	C	-0.069
4	C	-0.095
5	C	-0.479
6	H	0.121
7	H	0.126
8	H	0.105
9	H	0.096
10	H	0.109
11	H	0.147
12	H	0.158
13	H	0.158

	x	y	z	Total
	0.684	-0.246	0.000	0.727
CHELPG
AIM
ESP

	x	y	z
x	14.306	-2.775	0.000
y	-2.775	8.582	0.000
z	0.000	0.000	3.980

<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)-)