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	hartrees
Energy at 0K	-194.386782
Energy at 298.15K	-194.394079
HF Energy	-193.880361
Nuclear repulsion energy	153.482781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3085	27.91
2	A'	3134	3019	26.25
3	A'	3123	3009	37.05
4	A'	3113	3000	11.04
5	A'	3096	2983	13.44
6	A'	3087	2975	4.73
7	A'	3002	2893	30.58
8	A'	1718	1655	2.63
9	A'	1653	1592	1.30
10	A'	1548	1492	5.14
11	A'	1506	1452	6.34
12	A'	1475	1422	5.11
13	A'	1434	1382	0.74
14	A'	1357	1308	0.51
15	A'	1323	1275	0.61
16	A'	1209	1165	1.56
17	A'	1091	1051	0.24
18	A'	977	942	5.68
19	A'	892	859	0.49
20	A'	624	602	3.71
21	A'	393	379	2.03
22	A'	226	218	0.12
23	A"	3054	2943	29.72
24	A"	1536	1480	6.13
25	A"	1103	1063	0.69
26	A"	999	962	16.36
27	A"	962	927	6.60
28	A"	917	884	40.64
29	A"	779	751	13.10
30	A"	620	598	25.10
31	A"	346	334	0.22
32	A"	102	98	0.00
33	A"	87	84	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	2.427	0.151	0.000
C2	1.120	-0.220	0.000
C3	0.000	0.749	0.000
C4	-1.332	0.462	0.000
C5	-1.983	-0.914	0.000
H6	2.728	1.204	0.000
H7	3.238	-0.581	0.000
H8	0.874	-1.288	0.000
H9	0.298	1.806	0.000
H10	-2.036	1.302	0.000
H11	-1.243	-1.729	0.000
H12	-2.626	-1.041	0.890
H13	-2.626	-1.041	-0.890

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3596	2.5001	3.7719	4.5377	1.0951	1.0925	2.1176	2.6967	4.6100	4.1243	5.2679	5.2679
C2	1.3596		1.4812	2.5444	3.1797	2.1486	2.1490	1.0957	2.1867	3.5043	2.8035	3.9363	3.9363
C3	2.5001	1.4812		1.3623	2.5886	2.7658	3.5009	2.2173	1.0983	2.1102	2.7728	3.3004	3.3004
C4	3.7719	2.5444	1.3623		1.5225	4.1270	4.6873	2.8159	2.1130	1.0970	2.1927	2.1738	2.1738
C5	4.5377	3.1797	2.5886	1.5225		5.1659	5.2323	2.8822	3.5507	2.2171	1.1009	1.1047	1.1047
H6	1.0951	2.1486	2.7658	4.1270	5.1659		1.8568	3.1063	2.5031	4.7656	4.9373	5.8736	5.8736
H7	1.0925	2.1490	3.5009	4.6873	5.2323	1.8568		2.4673	3.7871	5.6009	4.6262	5.9491	5.9491
H8	2.1176	1.0957	2.2173	2.8159	2.8822	3.1063	2.4673		3.1477	3.8967	2.1631	3.6201	3.6201
H9	2.6967	2.1867	1.0983	2.1130	3.5507	2.5031	3.7871	3.1477		2.3887	3.8570	4.1774	4.1774
H10	4.6100	3.5043	2.1102	1.0970	2.2171	4.7656	5.6009	3.8967	2.3887		3.1335	2.5749	2.5749
H11	4.1243	2.8035	2.7728	2.1927	1.1009	4.9373	4.6262	2.1631	3.8570	3.1335		1.7824	1.7824
H12	5.2679	3.9363	3.3004	2.1738	1.1047	5.8736	5.9491	3.6201	4.1774	2.5749	1.7824		1.7792
H13	5.2679	3.9363	3.3004	2.1738	1.1047	5.8736	5.9491	3.6201	4.1774	2.5749	1.7824	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.244	C1	C2	H8	118.795
C2	C1	H6	121.794	C2	C1	H7	122.050
C2	C3	C4	126.919	C2	C3	H9	115.126
C3	C2	H8	117.961	C3	C4	C5	127.534
C3	C4	H10	117.797	C4	C3	H9	117.954
C4	C5	H11	112.407	C4	C5	H12	110.661
C4	C5	H13	110.661	C5	C4	H10	114.668
H6	C1	H7	116.157	H11	C5	H12	107.818
H11	C5	H13	107.818	H12	C5	H13	107.276

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

using model chemistry: QCISD/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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All results from a given calculation for C5H8 (1,3-Pentadiene, (Z)-)

using model chemistry: QCISD/6-31G

States and conformations

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