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	hartrees
Energy at 0K	-192.726122
Energy at 298.15K	-192.733335
HF Energy	-192.726122
Nuclear repulsion energy	154.706377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3598	3178	0.10
2	A'	3543	3128	0.39
3	A'	3502	3092	2.65
4	A'	3496	3087	0.77
5	A'	3474	3067	21.04
6	A'	3440	3038	40.44
7	A'	3345	2954	0.46
8	A'	1879	1660	6.06
9	A'	1831	1617	1.39
10	A'	1686	1489	7.29
11	A'	1601	1414	4.21
12	A'	1579	1395	5.35
13	A'	1514	1337	2.06
14	A'	1416	1251	2.40
15	A'	1371	1211	0.29
16	A'	1273	1124	2.88
17	A'	1141	1007	0.51
18	A'	1045	922	7.10
19	A'	962	850	0.20
20	A'	648	572	5.27
21	A'	402	355	2.92
22	A'	224	198	0.17
23	A"	3491	3083	0.14
24	A"	1680	1483	5.07
25	A"	1160	1024	0.25
26	A"	1131	999	7.17
27	A"	1077	952	0.87
28	A"	995	879	21.45
29	A"	850	751	4.89
30	A"	681	601	15.00
31	A"	373	330	0.09
32	A"	139	123	0.00
33	A"	113	100	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	2.399	0.123	0.000
C2	1.106	-0.225	0.000
C3	0.000	0.754	0.000
C4	-1.315	0.475	0.000
C5	-1.959	-0.900	0.000
H6	2.713	1.171	0.000
H7	3.198	-0.624	0.000
H8	0.833	-1.287	0.000
H9	0.310	1.807	0.000
H10	-2.023	1.314	0.000
H11	-1.214	-1.703	0.000
H12	-2.601	-1.022	0.886
H13	-2.601	-1.022	-0.886

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3394	2.4810	3.7312	4.4761	1.0942	1.0935	2.1068	2.6836	4.5799	4.0483	5.2051	5.2051
C2	1.3394		1.4767	2.5200	3.1376	2.1284	2.1299	1.0964	2.1817	3.4866	2.7508	3.8932	3.8932
C3	2.4810	1.4767		1.3448	2.5636	2.7444	3.4823	2.2045	1.0971	2.0990	2.7413	3.2715	3.2715
C4	3.7312	2.5200	1.3448		1.5176	4.0877	4.6450	2.7783	2.1014	1.0980	2.1807	2.1624	2.1624
C5	4.4761	3.1376	2.5636	1.5176		5.1096	5.1635	2.8184	3.5314	2.2151	1.0958	1.1010	1.1010
H6	1.0942	2.1284	2.7444	4.0877	5.1096		1.8599	3.0940	2.4854	4.7377	4.8662	5.8158	5.8158
H7	1.0935	2.1299	3.4823	4.6450	5.1635	1.8599		2.4555	3.7750	5.5690	4.5415	5.8791	5.8791
H8	2.1068	1.0964	2.2045	2.7783	2.8184	3.0940	2.4555		3.1374	3.8630	2.0890	3.5562	3.5562
H9	2.6836	2.1817	1.0971	2.1014	3.5314	2.4854	3.7750	3.1374		2.3842	3.8267	4.1540	4.1540
H10	4.5799	3.4866	2.0990	1.0980	2.2151	4.7377	5.5690	3.8630	2.3842		3.1245	2.5643	2.5643
H11	4.0483	2.7508	2.7413	2.1807	1.0958	4.8662	4.5415	2.0890	3.8267	3.1245		1.7815	1.7815
H12	5.2051	3.8932	3.2715	2.1624	1.1010	5.8158	5.8791	3.5562	4.1540	2.5643	1.7815		1.7720
H13	5.2051	3.8932	3.2715	2.1624	1.1010	5.8158	5.8791	3.5562	4.1540	2.5643	1.7815	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.447	C1	C2	H8	119.417
C2	C1	H6	121.673	C2	C1	H7	121.872
C2	C3	C4	126.476	C2	C3	H9	115.119
C3	C2	H8	117.137	C3	C4	C5	127.074
C3	C4	H10	118.121	C4	C3	H9	118.405
C4	C5	H11	112.108	C4	C5	H12	110.329
C4	C5	H13	110.329	C5	C4	H10	114.805
H6	C1	H7	116.456	H11	C5	H12	108.376
H11	C5	H13	108.376	H12	C5	H13	107.167

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.166
2	C	-0.085
3	C	-0.093
4	C	-0.073
5	C	-0.240
6	H	0.079
7	H	0.081
8	H	0.080
9	H	0.079
10	H	0.078
11	H	0.085
12	H	0.087
13	H	0.087

	x	y	z	Total
	-0.359	-0.159	0.000	0.393
CHELPG
AIM
ESP

	x	y	z
x	9.030	0.518	0.000
y	0.518	3.978	0.000
z	0.000	0.000	1.522

<r²>	155.684
(<r²>)^1/2	12.477

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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