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	hartrees
Energy at 0K	-194.194811
Energy at 298.15K	-194.202192
HF Energy	-194.194811
Nuclear repulsion energy	156.194753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3129	7.30
2	A'	3103	3045	28.04
3	A'	3091	3033	0.32
4	A'	3086	3028	10.13
5	A'	3083	3025	4.98
6	A'	3073	3016	0.65
7	A'	2974	2918	16.32
8	A'	1711	1679	11.90
9	A'	1656	1625	1.65
10	A'	1436	1409	6.87
11	A'	1418	1391	19.90
12	A'	1361	1336	4.29
13	A'	1337	1312	4.50
14	A'	1261	1238	0.77
15	A'	1240	1217	1.75
16	A'	1166	1144	2.15
17	A'	1034	1015	0.21
18	A'	955	937	19.80
19	A'	897	880	1.98
20	A'	602	591	7.33
21	A'	380	373	4.47
22	A'	220	216	0.25
23	A"	3035	2978	8.56
24	A"	1417	1390	9.05
25	A"	1008	989	1.29
26	A"	1002	983	9.66
27	A"	950	932	1.37
28	A"	879	863	47.56
29	A"	783	768	4.81
30	A"	628	616	25.84
31	A"	347	340	0.02
32	A"	168	165	0.09
33	A"	132	130	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.375	0.145	0.000
C2	1.080	-0.204	0.000
C3	0.000	0.743	0.000
C4	-1.314	0.449	0.000
C5	-1.916	-0.902	0.000
H6	2.672	1.200	0.000
H7	3.177	-0.599	0.000
H8	0.818	-1.272	0.000
H9	0.298	1.801	0.000
H10	-2.022	1.289	0.000
H11	-1.163	-1.706	0.000
H12	-2.565	-1.049	0.883
H13	-2.565	-1.049	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3409	2.4491	3.7013	4.4166	1.0967	1.0935	2.1046	2.6566	4.5436	3.9927	5.1579	5.1579
C2	1.3409		1.4367	2.4816	3.0763	2.1231	2.1335	1.0994	2.1527	3.4430	2.6996	3.8443	3.8443
C3	2.4491	1.4367		1.3464	2.5255	2.7111	3.4486	2.1749	1.0994	2.0947	2.7114	3.2510	3.2510
C4	3.7013	2.4816	1.3464		1.4794	4.0564	4.6114	2.7401	2.1041	1.0984	2.1605	2.1419	2.1419
C5	4.4166	3.0763	2.5255	1.4794		5.0470	5.1018	2.7591	3.4945	2.1933	1.1014	1.1053	1.1053
H6	1.0967	2.1231	2.7111	4.0564	5.0470		1.8682	3.0902	2.4491	4.6956	4.8122	5.7677	5.7677
H7	1.0935	2.1335	3.4486	4.6114	5.1018	1.8682		2.4529	3.7479	5.5312	4.4791	5.8267	5.8267
H8	2.1046	1.0994	2.1749	2.7401	2.7591	3.0902	2.4529		3.1171	3.8243	2.0284	3.5036	3.5036
H9	2.6566	2.1527	1.0994	2.1041	3.4945	2.4491	3.7479	3.1171		2.3766	3.7997	4.1352	4.1352
H10	4.5436	3.4430	2.0947	1.0984	2.1933	4.6956	5.5312	3.8243	2.3766		3.1155	2.5566	2.5566
H11	3.9927	2.6996	2.7114	2.1605	1.1014	4.8122	4.4791	2.0284	3.7997	3.1155		1.7822	1.7822
H12	5.1579	3.8443	3.2510	2.1419	1.1053	5.7677	5.8267	3.5036	4.1352	2.5566	1.7822		1.7652
H13	5.1579	3.8443	3.2510	2.1419	1.1053	5.7677	5.8267	3.5036	4.1352	2.5566	1.7822	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.667	C1	C2	H8	118.858
C2	C1	H6	120.819	C2	C1	H7	122.104
C2	C3	C4	126.132	C2	C3	H9	115.519
C3	C2	H8	117.476	C3	C4	C5	126.626
C3	C4	H10	117.556	C4	C3	H9	118.349
C4	C5	H11	112.867	C4	C5	H12	111.104
C4	C5	H13	111.104	C5	C4	H10	115.818
H6	C1	H7	117.077	H11	C5	H12	107.733
H11	C5	H13	107.733	H12	C5	H13	105.977

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

using model chemistry: LSDA/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	-0.327
2	C	-0.036
3	C	-0.088
4	C	-0.106
5	C	-0.468
6	H	0.122
7	H	0.126
8	H	0.100
9	H	0.102
10	H	0.114
11	H	0.142
12	H	0.159
13	H	0.159

	x	y	z	Total
	-0.601	-0.251	0.000	0.651
CHELPG
AIM
ESP

	x	y	z
x	14.604	0.816	0.000
y	0.816	7.597	0.000
z	0.000	0.000	3.959

<r²>	153.742
(<r²>)^1/2	12.399

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

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

States and conformations

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