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	hartrees
Energy at 0K	-194.008445
Energy at 298.15K	-194.016166
Nuclear repulsion energy	154.207068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3365	3058	22.92
2	A	3296	2995	23.41
3	A	3287	2986	24.14
4	A	3277	2977	15.04
5	A	3276	2976	8.99
6	A	3232	2937	20.12
7	A	3153	2865	49.82
8	A	1888	1716	17.96
9	A	1810	1645	8.29
10	A	1609	1461	7.68
11	A	1566	1423	3.24
12	A	1535	1395	6.42
13	A	1442	1310	2.37
14	A	1425	1295	0.40
15	A	1401	1273	2.65
16	A	1288	1170	1.60
17	A	1166	1059	0.54
18	A	1053	957	7.00
19	A	969	881	3.75
20	A	510	463	0.03
21	A	485	441	0.73
22	A	212	193	2.12
23	A	3198	2906	37.98
24	A	1597	1451	7.04
25	A	1170	1063	4.27
26	A	1141	1037	40.05
27	A	1088	988	29.36
28	A	1049	953	40.37
29	A	933	847	4.71
30	A	703	639	3.59
31	A	272	247	2.95
32	A	220	200	0.04
33	A	137	124	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.426	0.697	0.000
C2	-1.411	-0.149	0.000
C3	0.000	0.252	0.000
C4	1.010	-0.602	0.000
C5	2.462	-0.224	0.000
H6	-2.274	1.764	0.000
H7	-3.445	0.352	0.000
H8	-1.607	-1.209	0.000
H9	0.199	1.313	0.000
H10	0.794	-1.661	0.000
H11	2.593	0.852	0.000
H12	2.966	-0.629	0.875
H13	2.966	-0.629	-0.875

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3219	2.4668	3.6737	4.9742	1.0774	1.0754	2.0754	2.6964	3.9914	5.0211	5.6212	5.6212
C2	1.3219		1.4664	2.4626	3.8731	2.0987	2.0949	1.0789	2.1742	2.6734	4.1263	4.4886	4.4886
C3	2.4668	1.4664		1.3228	2.5075	2.7311	3.4462	2.1722	1.0795	2.0712	2.6611	3.2151	3.2151
C4	3.6737	2.4626	1.3228		1.5003	4.0479	4.5557	2.6863	2.0800	1.0804	2.1495	2.1427	2.1427
C5	4.9742	3.8731	2.5075	1.5003		5.1367	5.9346	4.1863	2.7358	2.2011	1.0846	1.0875	1.0875
H6	1.0774	2.0987	2.7311	4.0479	5.1367		1.8338	3.0475	2.5141	4.5984	4.9515	5.8267	5.8267
H7	1.0754	2.0949	3.4462	4.5557	5.9346	1.8338		2.4117	3.7682	4.6925	6.0579	6.5438	6.5438
H8	2.0754	1.0789	2.1722	2.6863	4.1863	3.0475	2.4117		3.1023	2.4430	4.6783	4.6917	4.6917
H9	2.6964	2.1742	1.0795	2.0800	2.7358	2.5141	3.7682	3.1023		3.0329	2.4375	3.4916	3.4916
H10	3.9914	2.6734	2.0712	1.0804	2.2011	4.5984	4.6925	2.4430	3.0329		3.0904	2.5587	2.5587
H11	5.0211	4.1263	2.6611	2.1495	1.0846	4.9515	6.0579	4.6783	2.4375	3.0904		1.7602	1.7602
H12	5.6212	4.4886	3.2151	2.1427	1.0875	5.8267	6.5438	4.6917	3.4916	2.5587	1.7602		1.7494
H13	5.6212	4.4886	3.2151	2.1427	1.0875	5.8267	6.5438	4.6917	3.4916	2.5587	1.7602	1.7494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.349	C1	C2	H8	119.306
C2	C1	H6	121.692	C2	C1	H7	121.484
C2	C3	C4	123.911	C2	C3	H9	116.477
C3	C2	H8	116.346	C3	C4	C5	125.181
C3	C4	H10	118.705	C4	C3	H9	119.612
C4	C5	H11	111.510	C4	C5	H12	110.783
C4	C5	H13	110.783	C5	C4	H10	116.114
H6	C1	H7	116.824	H11	C5	H12	108.260
H11	C5	H13	108.260	H12	C5	H13	107.090

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

using model chemistry: HF/6-311G**

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	-0.188
2	C	-0.125
3	C	-0.105
4	C	-0.156
5	C	-0.199
6	H	0.099
7	H	0.108
8	H	0.093
9	H	0.089
10	H	0.092
11	H	0.092
12	H	0.100
13	H	0.100

	x	y	z	Total
	0.539	-0.196	0.000	0.574
CHELPG
AIM
ESP

	x	y	z
x	13.482	-2.963	0.000
y	-2.963	8.408	0.000
z	0.000	0.000	4.711

<r²>	172.220
(<r²>)^1/2	13.123

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

using model chemistry: HF/6-311G**

States and conformations

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