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	hartrees
Energy at 0K	-194.637516
Energy at 298.15K	-194.644920
HF Energy	-193.952584
Nuclear repulsion energy	154.740038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3097	17.02
2	A	3192	3021	5.60
3	A	3182	3012	29.01
4	A	3177	3007	20.46
5	A	3164	2995	15.29
6	A	3154	2985	11.83
7	A	3129	2962	22.63
8	A	3066	2902	26.14
9	A	1775	1680	3.36
10	A	1738	1645	2.54
11	A	1548	1465	8.60
12	A	1533	1451	6.41
13	A	1490	1411	3.15
14	A	1471	1393	1.44
15	A	1377	1303	0.08
16	A	1365	1292	0.45
17	A	1342	1270	1.06
18	A	1172	1109	0.77
19	A	1107	1048	0.49
20	A	1099	1040	0.70
21	A	1034	978	8.40
22	A	1022	967	29.75
23	A	998	945	15.92
24	A	936	886	25.12
25	A	932	882	15.60
26	A	825	781	1.54
27	A	668	632	4.60
28	A	573	542	2.00
29	A	395	374	1.32
30	A	250	237	2.08
31	A	211	200	0.31
32	A	181	171	1.10
33	A	140	132	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.169	-0.604	-0.116
C2	1.467	0.516	0.110
C3	0.010	0.660	-0.095
C4	-0.896	-0.291	0.180
C5	-2.375	-0.157	-0.051
H6	1.701	-1.505	-0.510
H7	3.238	-0.655	0.076
H8	1.988	1.408	0.466
H9	-0.328	1.623	-0.487
H10	-0.558	-1.236	0.612
H11	-2.623	0.825	-0.471
H12	-2.736	-0.927	-0.745
H13	-2.934	-0.281	0.887

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3413	2.5011	3.0944	4.5663	1.0891	1.0880	2.1026	3.3657	2.8926	5.0123	4.9551	5.2100
C2	1.3413		1.4780	2.4976	3.9039	2.1278	2.1238	1.0927	2.1913	2.7249	4.1420	4.5253	4.5389
C3	2.5011	1.4780		1.3417	2.5217	2.7782	3.4895	2.1884	1.0935	2.1021	2.6646	3.2375	3.2427
C4	3.0944	2.4976	1.3417		1.5036	2.9486	4.1511	3.3595	2.1051	1.0928	2.1568	2.1560	2.1570
C5	4.5663	3.9039	2.5217	1.5036		4.3181	5.6369	4.6645	2.7479	2.2151	1.0961	1.0984	1.0982
H6	1.0891	2.1278	2.7782	2.9486	4.3181		1.8520	3.0863	3.7288	2.5369	4.9118	4.4806	4.9931
H7	1.0880	2.1238	3.4895	4.1511	5.6369	1.8520		2.4433	4.2685	3.8781	6.0694	6.0364	6.2361
H8	2.1026	1.0927	2.1884	3.3595	4.6645	3.0863	2.4433		2.5138	3.6743	4.7413	5.4075	5.2206
H9	3.3657	2.1913	1.0935	2.1051	2.7479	3.7288	4.2685	2.5138		3.0722	2.4298	3.5171	3.5075
H10	2.8926	2.7249	2.1021	1.0928	2.2151	2.5369	3.8781	3.6743	3.0722		3.1119	2.5847	2.5751
H11	5.0123	4.1420	2.6646	2.1568	1.0961	4.9118	6.0694	4.7413	2.4298	3.1119		1.7771	1.7784
H12	4.9551	4.5253	3.2375	2.1560	1.0984	4.4806	6.0364	5.4075	3.5171	2.5847	1.7771		1.7669
H13	5.2100	4.5389	3.2427	2.1570	1.0982	4.9931	6.2361	5.2206	3.5075	2.5751	1.7784	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.961	C1	C2	H8	119.146
C2	C1	H6	121.865	C2	C1	H7	121.563
C2	C3	C4	124.618	C2	C3	H9	116.088
C3	C2	H8	115.890	C3	C4	C5	124.723
C3	C4	H10	119.060	C4	C3	H9	119.287
C4	C5	H11	111.156	C4	C5	H12	110.952
C4	C5	H13	111.044	C5	C4	H10	116.215
H6	C1	H7	116.570	H11	C5	H12	108.152
H11	C5	H13	108.284	H12	C5	H13	107.099

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

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

States and conformations

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