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	hartrees
Energy at 0K	-195.042029
Energy at 298.15K	-195.049317
Nuclear repulsion energy	152.579647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3140	13.96
2	A	3093	3050	3.40
3	A	3081	3039	65.01
4	A	3076	3034	2.93
5	A	3068	3026	0.96
6	A	3059	3017	3.54
7	A	2961	2921	34.80
8	A	1682	1659	15.23
9	A	1635	1613	3.68
10	A	1453	1433	8.27
11	A	1415	1395	4.67
12	A	1370	1352	2.46
13	A	1297	1280	3.03
14	A	1283	1265	0.28
15	A	1256	1239	2.44
16	A	1189	1172	1.06
17	A	1087	1072	0.02
18	A	965	952	11.82
19	A	888	876	8.06
20	A	473	467	0.00
21	A	439	433	0.29
22	A	190	187	1.66
23	A	3015	2974	18.73
24	A	1439	1419	6.76
25	A	1021	1007	0.62
26	A	1017	1003	32.84
27	A	947	934	5.17
28	A	872	860	34.92
29	A	813	802	6.89
30	A	629	620	0.85
31	A	257	253	1.87
32	A	209	206	0.05
33	A	137	135	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	-2.416	0.826	0.000
C2	-1.415	-0.081	0.000
C3	0.000	0.251	0.000
C4	0.998	-0.663	0.000
C5	2.462	-0.344	0.000
H6	-2.210	1.902	0.000
H7	-3.466	0.524	0.000
H8	-1.663	-1.151	0.000
H9	0.257	1.321	0.000
H10	0.728	-1.728	0.000
H11	2.642	0.743	0.000
H12	2.968	-0.775	0.884
H13	2.968	-0.775	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3508	2.4834	3.7248	5.0163	1.0951	1.0927	2.1156	2.7180	4.0506	5.0591	5.6858	5.6858
C2	1.3508		1.4532	2.4823	3.8855	2.1359	2.1389	1.0987	2.1810	2.7027	4.1398	4.5242	4.5242
C3	2.4834	1.4532		1.3536	2.5329	2.7582	3.4770	2.1752	1.0994	2.1091	2.6876	3.2622	3.2622
C4	3.7248	2.4823	1.3536		1.4976	4.1073	4.6198	2.7056	2.1173	1.0994	2.1626	2.1613	2.1613
C5	5.0163	3.8855	2.5329	1.4976		5.1837	5.9914	4.2027	2.7630	2.2186	1.1016	1.1057	1.1057
H6	1.0951	2.1359	2.7582	4.1073	5.1837		1.8641	3.1013	2.5343	4.6697	4.9890	5.8954	5.8954
H7	1.0927	2.1389	3.4770	4.6198	5.9914	1.8641		2.4616	3.8071	4.7607	6.1126	6.6231	6.6231
H8	2.1156	1.0987	2.1752	2.7056	4.2027	3.1013	2.4616		3.1293	2.4592	4.7031	4.7288	4.7288
H9	2.7180	2.1810	1.0994	2.1173	2.7630	2.5343	3.8071	3.1293		3.0848	2.4548	3.5388	3.5388
H10	4.0506	2.7027	2.1091	1.0994	2.2186	4.6697	4.7607	2.4592	3.0848		3.1257	2.5895	2.5895
H11	5.0591	4.1398	2.6876	2.1626	1.1016	4.9890	6.1126	4.7031	2.4548	3.1257		1.7862	1.7862
H12	5.6858	4.5242	3.2622	2.1613	1.1057	5.8954	6.6231	4.7288	3.5388	2.5895	1.7862		1.7673
H13	5.6858	4.5242	3.2622	2.1613	1.1057	5.8954	6.6231	4.7288	3.5388	2.5895	1.7862	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.632	C1	C2	H8	119.113
C2	C1	H6	121.323	C2	C1	H7	121.816
C2	C3	C4	124.317	C2	C3	H9	116.708
C3	C2	H8	116.255	C3	C4	C5	125.253
C3	C4	H10	118.221	C4	C3	H9	118.975
C4	C5	H11	111.707	C4	C5	H12	111.350
C4	C5	H13	111.350	C5	C4	H10	116.526
H6	C1	H7	116.861	H11	C5	H12	108.042
H11	C5	H13	108.042	H12	C5	H13	106.104

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

using model chemistry: PBEPBE/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	-0.285
2	C	-0.044
3	C	-0.063
4	C	-0.086
5	C	-0.408
6	H	0.106
7	H	0.111
8	H	0.090
9	H	0.084
10	H	0.094
11	H	0.128
12	H	0.137
13	H	0.137

	x	y	z	Total
	0.624	-0.220	0.000	0.661
CHELPG
AIM
ESP

	x	y	z
x	14.404	-2.827	0.000
y	-2.827	8.537	0.000
z	0.000	0.000	3.982

<r²>	174.544
(<r²>)^1/2	13.212

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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