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	hartrees
Energy at 0K	-194.894016
Energy at 298.15K	-194.886898
HF Energy	-193.953265
Nuclear repulsion energy	155.906040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3399	26.51
2	A'	3353	3353	14.58
3	A'	3333	3333	38.23
4	A'	3314	3314	14.79
5	A'	3307	3307	8.01
6	A'	3285	3285	12.74
7	A'	3183	3183	42.29
8	A'	1904	1904	8.49
9	A'	1823	1823	2.79
10	A'	1628	1628	5.16
11	A'	1597	1597	9.50
12	A'	1556	1556	2.97
13	A'	1510	1510	3.47
14	A'	1434	1434	2.40
15	A'	1392	1392	1.47
16	A'	1279	1279	0.71
17	A'	1146	1146	0.07
18	A'	1024	1024	7.98
19	A'	945	945	1.40
20	A'	653	653	4.99
21	A'	413	413	4.78
22	A'	236	236	0.50
23	A"	3230	3230	35.20
24	A"	1619	1619	4.99
25	A"	1168	1168	0.98
26	A"	1139	1139	12.76
27	A"	1101	1101	0.32
28	A"	1051	1051	51.50
29	A"	878	878	7.85
30	A"	695	695	25.73
31	A"	394	394	0.23
32	A"	139	139	0.08
33	A"	118	118	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	2.390	0.138	0.000
C2	1.114	-0.224	0.000
C3	0.000	0.736	0.000
C4	-1.300	0.460	0.000
C5	-1.967	-0.890	0.000
H6	2.688	1.175	0.000
H7	3.184	-0.591	0.000
H8	0.873	-1.275	0.000
H9	0.294	1.776	0.000
H10	-1.982	1.299	0.000
H11	-1.263	-1.715	0.000
H12	-2.607	-0.997	0.875
H13	-2.607	-0.997	-0.875

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3258	2.4633	3.7035	4.4759	1.0798	1.0781	2.0728	2.6599	4.5231	4.0951	5.1982	5.1982
C2	1.3258		1.4705	2.5089	3.1520	2.1058	2.1027	1.0786	2.1615	3.4502	2.8055	3.9002	3.9002
C3	2.4633	1.4705		1.3288	2.5517	2.7232	3.4497	2.1924	1.0809	2.0603	2.7567	3.2505	3.2505
C4	3.7035	2.5089	1.3288		1.5056	4.0510	4.6058	2.7807	2.0670	1.0813	2.1750	2.1442	2.1442
C5	4.4759	3.1520	2.5517	1.5056		5.0920	5.1600	2.8658	3.4954	2.1888	1.0846	1.0899	1.0899
H6	1.0798	2.1058	2.7232	4.0510	5.0920		1.8347	3.0494	2.4676	4.6710	4.8946	5.7896	5.7896
H7	1.0781	2.1027	3.4497	4.6058	5.1600	1.8347		2.4108	3.7357	5.5011	4.5870	5.8716	5.8716
H8	2.0728	1.0786	2.1924	2.7807	2.8658	3.0494	2.4108		3.1057	3.8441	2.1803	3.5994	3.5994
H9	2.6599	2.1615	1.0809	2.0670	3.4954	2.4676	3.7357	3.1057		2.3254	3.8221	4.1076	4.1076
H10	4.5231	3.4502	2.0603	1.0813	2.1888	4.6710	5.5011	3.8441	2.3254		3.0983	2.5353	2.5353
H11	4.0951	2.8055	2.7567	2.1750	1.0846	4.8946	4.5870	2.1803	3.8221	3.0983		1.7577	1.7577
H12	5.1982	3.9002	3.2505	2.1442	1.0899	5.7896	5.8716	3.5994	4.1076	2.5353	1.7577		1.7506
H13	5.1982	3.9002	3.2505	2.1442	1.0899	5.7896	5.8716	3.5994	4.1076	2.5353	1.7577	1.7506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.426	C1	C2	H8	118.744
C2	C1	H6	121.844	C2	C1	H7	121.677
C2	C3	C4	127.273	C2	C3	H9	114.958
C3	C2	H8	117.829	C3	C4	C5	128.278
C3	C4	H10	117.128	C4	C3	H9	117.769
C4	C5	H11	113.219	C4	C5	H12	110.389
C4	C5	H13	110.389	C5	C4	H10	114.593
H6	C1	H7	116.479	H11	C5	H12	107.867
H11	C5	H13	107.867	H12	C5	H13	106.863

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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