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	hartrees
Energy at 0K	-195.076773
Energy at 298.15K	-195.084192
Nuclear repulsion energy	153.560892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3114	14.47
2	A	3188	3031	3.93
3	A	3177	3021	50.78
4	A	3170	3014	14.29
5	A	3165	3010	0.84
6	A	3149	2995	5.63
7	A	3052	2903	35.29
8	A	1763	1677	14.57
9	A	1708	1624	4.12
10	A	1517	1443	8.94
11	A	1472	1400	4.07
12	A	1437	1366	3.42
13	A	1349	1283	2.43
14	A	1334	1269	0.19
15	A	1306	1242	2.24
16	A	1229	1169	1.16
17	A	1125	1070	0.05
18	A	1000	951	11.39
19	A	920	875	6.44
20	A	486	463	0.00
21	A	452	430	0.39
22	A	195	186	1.75
23	A	3109	2956	20.20
24	A	1503	1430	7.78
25	A	1072	1020	0.09
26	A	1056	1005	37.92
27	A	991	942	8.21
28	A	925	879	41.06
29	A	849	808	7.17
30	A	650	618	1.32
31	A	261	249	2.17
32	A	214	203	0.07
33	A	138	131	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.408	0.791	0.000
C2	-1.409	-0.099	0.000
C3	0.000	0.250	0.000
C4	0.998	-0.646	0.000
C5	2.452	-0.312	0.000
H6	-2.214	1.862	0.000
H7	-3.449	0.483	0.000
H8	-1.643	-1.164	0.000
H9	0.241	1.315	0.000
H10	0.742	-1.707	0.000
H11	2.616	0.770	0.000
H12	2.957	-0.733	0.879
H13	2.957	-0.733	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3385	2.4684	3.6967	4.9836	1.0878	1.0855	2.0997	2.7000	4.0208	5.0241	5.6464	5.6464
C2	1.3385		1.4510	2.4676	3.8660	2.1195	2.1219	1.0906	2.1717	2.6855	4.1169	4.4980	4.4980
C3	2.4684	1.4510		1.3408	2.5152	2.7387	3.4570	2.1672	1.0914	2.0930	2.6669	3.2377	3.2377
C4	3.6967	2.4676	1.3408		1.4917	4.0748	4.5878	2.6905	2.1015	1.0914	2.1501	2.1493	2.1493
C5	4.9836	3.8660	2.5152	1.4917		5.1475	5.9540	4.1817	2.7450	2.2062	1.0946	1.0981	1.0981
H6	1.0878	2.1195	2.7387	4.0748	5.1475		1.8506	3.0790	2.5151	4.6342	4.9520	5.8521	5.8521
H7	1.0855	2.1219	3.4570	4.5878	5.9540	1.8506		2.4446	3.7821	4.7290	6.0716	6.5794	6.5794
H8	2.0997	1.0906	2.1672	2.6905	4.1817	3.0790	2.4446		3.1126	2.4458	4.6768	4.7025	4.7025
H9	2.7000	2.1717	1.0914	2.1015	2.7450	2.5151	3.7821	3.1126		3.0629	2.4369	3.5135	3.5135
H10	4.0208	2.6855	2.0930	1.0914	2.2062	4.6342	4.7290	2.4458	3.0629		3.1057	2.5742	2.5742
H11	5.0241	4.1169	2.6669	2.1501	1.0946	4.9520	6.0716	4.6768	2.4369	3.1057		1.7745	1.7745
H12	5.6464	4.4980	3.2377	2.1493	1.0981	5.8521	6.5794	4.7025	3.5135	2.5742	1.7745		1.7587
H13	5.6464	4.4980	3.2377	2.1493	1.0981	5.8521	6.5794	4.7025	3.5135	2.5742	1.7745	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.422	C1	C2	H8	119.281
C2	C1	H6	121.404	C2	C1	H7	121.834
C2	C3	C4	124.172	C2	C3	H9	116.635
C3	C2	H8	116.297	C3	C4	C5	125.154
C3	C4	H10	118.386	C4	C3	H9	119.192
C4	C5	H11	111.550	C4	C5	H12	111.272
C4	C5	H13	111.272	C5	C4	H10	116.459
H6	C1	H7	116.762	H11	C5	H12	108.055
H11	C5	H13	108.055	H12	C5	H13	106.418

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

using model chemistry: HSEh1PBE/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	-0.410
2	C	-0.097
3	C	-0.135
4	C	-0.139
5	C	-0.565
6	H	0.164
7	H	0.168
8	H	0.156
9	H	0.150
10	H	0.156
11	H	0.180
12	H	0.184
13	H	0.184

	x	y	z	Total
	0.554	-0.208	0.000	0.592
CHELPG
AIM
ESP

	x	y	z
x	13.616	-2.770	0.000
y	-2.770	8.234	0.000
z	0.000	0.000	3.835

<r²>	172.509
(<r²>)^1/2	13.134

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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