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	hartrees
Energy at 0K	-195.337559
Energy at 298.15K	-195.344907
HF Energy	-195.337559
Nuclear repulsion energy	154.891423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3118	16.74
2	A	3149	3039	4.13
3	A	3141	3031	42.88
4	A	3137	3028	21.23
5	A	3121	3011	15.39
6	A	3105	2996	14.08
7	A	3061	2954	24.36
8	A	3013	2908	38.52
9	A	1710	1650	6.14
10	A	1678	1619	11.03
11	A	1501	1449	9.13
12	A	1490	1438	4.58
13	A	1457	1406	3.19
14	A	1414	1365	1.59
15	A	1350	1303	0.03
16	A	1328	1282	1.48
17	A	1314	1268	0.40
18	A	1142	1102	1.26
19	A	1071	1034	0.74
20	A	1061	1024	1.94
21	A	1039	1002	17.32
22	A	1017	981	19.32
23	A	1001	966	5.24
24	A	928	896	30.49
25	A	897	866	7.40
26	A	828	799	1.73
27	A	654	631	3.81
28	A	571	551	3.64
29	A	376	363	2.05
30	A	243	235	1.50
31	A	216	208	1.36
32	A	183	177	0.67
33	A	123	118	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	2.170	-0.602	-0.109
C2	1.464	0.515	0.103
C3	0.013	0.657	-0.088
C4	-0.895	-0.294	0.167
C5	-2.375	-0.153	-0.048
H6	1.704	-1.511	-0.479
H7	3.239	-0.643	0.076
H8	1.984	1.414	0.431
H9	-0.326	1.630	-0.446
H10	-0.558	-1.248	0.572
H11	-2.629	0.835	-0.441
H12	-2.742	-0.908	-0.755
H13	-2.926	-0.305	0.889

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3377	2.4975	3.0927	4.5668	1.0865	1.0855	2.0953	3.3652	2.8844	5.0203	4.9630	5.2008
C2	1.3377		1.4706	2.4946	3.8990	2.1213	2.1190	1.0900	2.1794	2.7229	4.1411	4.5215	4.5340
C3	2.4975	1.4706		1.3395	2.5214	2.7775	3.4818	2.1751	1.0908	2.0956	2.6710	3.2371	3.2426
C4	3.0927	2.4946	1.3395		1.5016	2.9422	4.1496	3.3587	2.0984	1.0899	2.1568	2.1530	2.1550
C5	4.5668	3.8990	2.5214	1.5016		4.3206	5.6360	4.6570	2.7452	2.2099	1.0940	1.0973	1.0971
H6	1.0865	2.1213	2.7775	2.9422	4.3206		1.8483	3.0764	3.7403	2.5080	4.9279	4.4950	4.9765
H7	1.0855	2.1190	3.4818	4.1496	5.6360	1.8483		2.4353	4.2597	3.8763	6.0730	6.0434	6.2271
H8	2.0953	1.0900	2.1751	3.3587	4.6570	3.0764	2.4353		2.4809	3.6841	4.7306	5.3975	5.2226
H9	3.3652	2.1794	1.0908	2.0984	2.7452	3.7403	4.2597	2.4809		3.0620	2.4361	3.5173	3.5050
H10	2.8844	2.7229	2.0956	1.0899	2.2099	2.5080	3.8763	3.6841	3.0620		3.1076	2.5775	2.5689
H11	5.0203	4.1411	2.6710	2.1568	1.0940	4.9279	6.0730	4.7306	2.4361	3.1076		1.7750	1.7766
H12	4.9630	4.5215	3.2371	2.1530	1.0973	4.4950	6.0434	5.3975	3.5173	2.5775	1.7750		1.7603
H13	5.2008	4.5340	3.2426	2.1550	1.0971	4.9765	6.2271	5.2226	3.5050	2.5689	1.7766	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.517	C1	C2	H8	118.974
C2	C1	H6	121.755	C2	C1	H7	121.613
C2	C3	C4	125.114	C2	C3	H9	115.819
C3	C2	H8	115.502	C3	C4	C5	125.019
C3	C4	H10	118.856	C4	C3	H9	119.052
C4	C5	H11	111.424	C4	C5	H12	110.923
C4	C5	H13	111.096	C5	C4	H10	116.122
H6	C1	H7	116.631	H11	C5	H12	108.191
H11	C5	H13	108.353	H12	C5	H13	106.676

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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