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	hartrees
Energy at 0K	-193.965267
Energy at 298.15K	-193.972684
Nuclear repulsion energy	154.608129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3145	14.72
2	A	3102	3074	38.32
3	A	3093	3065	4.23
4	A	3083	3055	6.57
5	A	3078	3050	3.44
6	A	3064	3036	0.76
7	A	3013	2985	15.89
8	A	2969	2942	20.52
9	A	1655	1640	7.09
10	A	1617	1603	2.16
11	A	1506	1492	11.19
12	A	1503	1490	9.90
13	A	1467	1453	9.63
14	A	1414	1401	10.74
15	A	1399	1386	0.34
16	A	1325	1313	0.57
17	A	1290	1279	1.68
18	A	1182	1171	4.16
19	A	1062	1052	0.68
20	A	1056	1046	0.00
21	A	1012	1002	17.98
22	A	962	953	1.38
23	A	956	948	14.55
24	A	898	890	63.99
25	A	877	869	3.19
26	A	784	777	8.83
27	A	626	620	37.14
28	A	620	615	6.27
29	A	391	388	3.87
30	A	343	340	0.16
31	A	227	225	0.14
32	A	154	152	0.01
33	A	121	119	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.058	-0.370	-0.000
C2	-0.110	0.740	-0.000
C3	1.242	0.647	0.000
C4	-2.400	-0.205	-0.000
C5	2.065	-0.619	0.000
H6	-0.648	-1.387	-0.000
H7	-0.561	1.741	-0.000
H8	1.822	1.579	0.000
H9	-2.849	0.794	-0.000
H10	-3.087	-1.055	-0.000
H11	2.724	-0.652	-0.889
H12	1.441	-1.527	-0.001
H13	2.723	-0.653	0.890

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4598	2.5156	1.3515	3.1331	1.0962	2.1692	3.4780	2.1360	2.1408	3.8955	2.7536	3.8947
C2	1.4598		1.3559	2.4766	2.5649	2.1933	1.0981	2.1068	2.7392	3.4757	3.2804	2.7463	3.2800
C3	2.5156	1.3559		3.7404	1.5100	2.7764	2.1095	1.0975	4.0940	4.6516	2.1619	2.1827	2.1619
C4	1.3515	2.4766	3.7404		4.4837	2.1133	2.6772	4.5832	1.0956	1.0931	5.2193	4.0614	5.2184
C5	3.1331	2.5649	1.5100	4.4837		2.8190	3.5310	2.2116	5.1131	5.1698	1.1073	1.1013	1.1073
H6	1.0962	2.1933	2.7764	2.1133	2.8190		3.1290	3.8594	3.0987	2.4613	3.5633	2.0931	3.5624
H7	2.1692	1.0981	2.1095	2.6772	3.5310	3.1290		2.3888	2.4760	3.7680	4.1606	3.8322	4.1603
H8	3.4780	2.1068	1.0975	4.5832	2.2116	3.8594	2.3888		4.7366	5.5709	2.5656	3.1289	2.5661
H9	2.1360	2.7392	4.0940	1.0956	5.1131	3.0987	2.4760	4.7366		1.8648	5.8258	4.8773	5.8250
H10	2.1408	3.4757	4.6516	1.0931	5.1698	2.4613	3.7680	5.5709	1.8648		5.8918	4.5517	5.8908
H11	3.8955	3.2804	2.1619	5.2193	1.1073	3.5633	4.1606	2.5656	5.8258	5.8918		1.7890	1.7794
H12	2.7536	2.7463	2.1827	4.0614	1.1013	2.0931	3.8322	3.1289	4.8773	4.5517	1.7890		1.7890
H13	3.8947	3.2800	2.1619	5.2184	1.1073	3.5624	4.1603	2.5661	5.8250	5.8908	1.7794	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.575	C1	C2	H8	153.969
C2	C1	H6	117.503	C2	C1	H7	27.247
C2	C3	C4	17.088	C2	C3	H9	1.861
C3	C2	H8	27.394	C3	C4	C5	18.469
C3	C4	H10	142.096	C4	C3	H9	15.227
C4	C5	H11	126.532	C4	C5	H12	60.777
C4	C5	H13	126.467	C5	C4	H10	123.626
H6	C1	H7	144.750	H11	C5	H12	108.192
H11	C5	H13	106.926	H12	C5	H13	108.191

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

using model chemistry: PBEPBE/3-21G

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	-0.211
2	C	-0.196
3	C	-0.176
4	C	-0.396
5	C	-0.655
6	H	0.196
7	H	0.192
8	H	0.196
9	H	0.193
10	H	0.198
11	H	0.222
12	H	0.215
13	H	0.222

	x	y	z	Total
	0.539	-0.149	0.000	0.559
CHELPG
AIM
ESP

	x	y	z
x	14.042	0.246	0.000
y	0.246	6.895	0.000
z	0.000	0.000	3.238

<r²>	157.186
(<r²>)^1/2	12.537

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

using model chemistry: PBEPBE/3-21G

States and conformations

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