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	hartrees
Energy at 0K	-193.131136
Energy at 298.15K	-193.138631
HF Energy	-193.131136
Nuclear repulsion energy	156.126472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3126	6.97
2	A'	3101	3050	23.94
3	A'	3086	3036	1.16
4	A'	3082	3031	4.65
5	A'	3076	3026	2.62
6	A'	3066	3015	0.99
7	A'	2972	2923	11.44
8	A'	1692	1664	8.89
9	A'	1647	1620	1.68
10	A'	1486	1462	14.86
11	A'	1458	1434	13.95
12	A'	1401	1378	17.95
13	A'	1391	1368	3.52
14	A'	1315	1294	0.57
15	A'	1283	1262	2.23
16	A'	1190	1171	4.56
17	A'	1063	1046	0.42
18	A'	973	957	21.12
19	A'	904	889	2.51
20	A'	627	617	8.35
21	A'	398	392	4.39
22	A'	235	231	0.17
23	A"	3025	2975	7.70
24	A"	1480	1456	13.55
25	A"	1050	1033	0.28
26	A"	1014	997	17.14
27	A"	969	953	0.67
28	A"	909	894	72.47
29	A"	788	775	7.26
30	A"	634	623	42.93
31	A"	347	342	0.21
32	A"	168	165	0.04
33	A"	127	124	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	2.372	0.132	0.000
C2	1.076	-0.209	0.000
C3	0.000	0.749	0.000
C4	-1.314	0.461	0.000
C5	-1.913	-0.900	0.000
H6	2.678	1.185	0.000
H7	3.171	-0.616	0.000
H8	0.802	-1.273	0.000
H9	0.308	1.805	0.000
H10	-2.028	1.295	0.000
H11	-1.147	-1.694	0.000
H12	-2.558	-1.047	0.888
H13	-2.558	-1.047	-0.888

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3399	2.4514	3.7006	4.4079	1.0970	1.0936	2.1066	2.6575	4.5519	3.9650	5.1462	5.1462
C2	1.3399		1.4413	2.4822	3.0685	2.1236	2.1332	1.0988	2.1556	3.4499	2.6741	3.8338	3.8338
C3	2.4514	1.4413		1.3449	2.5261	2.7137	3.4520	2.1759	1.0993	2.1005	2.6993	3.2490	3.2490
C4	3.7006	2.4822	1.3449		1.4875	4.0572	4.6116	2.7359	2.1057	1.0982	2.1613	2.1470	2.1470
C5	4.4079	3.0685	2.5261	1.4875		5.0429	5.0916	2.7411	3.4999	2.1980	1.1028	1.1074	1.1074
H6	1.0970	2.1236	2.7137	4.0572	5.0429		1.8669	3.0923	2.4505	4.7082	4.7881	5.7608	5.7608
H7	1.0936	2.1332	3.4520	4.6116	5.0916	1.8669		2.4576	3.7491	5.5390	4.4505	5.8128	5.8128
H8	2.1066	1.0988	2.1759	2.7359	2.7411	3.0923	2.4576		3.1174	3.8221	1.9948	3.4831	3.4831
H9	2.6575	2.1556	1.0993	2.1057	3.4999	2.4505	3.7491	3.1174		2.3911	3.7892	4.1387	4.1387
H10	4.5519	3.4499	2.1005	1.0982	2.1980	4.7082	5.5390	3.8221	2.3911		3.1158	2.5593	2.5593
H11	3.9650	2.6741	2.6993	2.1613	1.1028	4.7881	4.4505	1.9948	3.7892	3.1158		1.7883	1.7883
H12	5.1462	3.8338	3.2490	2.1470	1.1074	5.7608	5.8128	3.4831	4.1387	2.5593	1.7883		1.7769
H13	5.1462	3.8338	3.2490	2.1470	1.1074	5.7608	5.8128	3.4831	4.1387	2.5593	1.7883	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.590	C1	C2	H8	119.170
C2	C1	H6	120.937	C2	C1	H7	122.152
C2	C3	C4	125.941	C2	C3	H9	115.429
C3	C2	H8	117.240	C3	C4	C5	126.149
C3	C4	H10	118.232	C4	C3	H9	118.630
C4	C5	H11	112.258	C4	C5	H12	110.817
C4	C5	H13	110.817	C5	C4	H10	115.619
H6	C1	H7	116.911	H11	C5	H12	108.015
H11	C5	H13	108.015	H12	C5	H13	106.698

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

using model chemistry: LSDA/3-21G

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	-0.420
2	C	-0.207
3	C	-0.199
4	C	-0.183
5	C	-0.691
6	H	0.201
7	H	0.206
8	H	0.200
9	H	0.198
10	H	0.204
11	H	0.222
12	H	0.235
13	H	0.235

	x	y	z	Total
	-0.569	-0.234	0.000	0.616
CHELPG
AIM
ESP

	x	y	z
x	13.782	0.770	0.000
y	0.770	6.981	0.000
z	0.000	0.000	3.235

<r²>	153.544
(<r²>)^1/2	12.391

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

using model chemistry: LSDA/3-21G

States and conformations

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