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	hartrees
Energy at 0K	-194.645328
Energy at 298.15K	-194.652696
HF Energy	-193.954449
Nuclear repulsion energy	155.021657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3079	18.72
2	A'	3201	3023	18.12
3	A'	3184	3006	33.16
4	A'	3176	2999	7.96
5	A'	3167	2991	10.97
6	A'	3156	2980	0.69
7	A'	3065	2895	25.18
8	A'	1773	1674	3.82
9	A'	1699	1604	1.16
10	A'	1545	1459	5.74
11	A'	1510	1426	8.93
12	A'	1471	1389	3.14
13	A'	1428	1349	0.95
14	A'	1355	1279	1.15
15	A'	1322	1249	0.72
16	A'	1218	1150	1.07
17	A'	1091	1030	0.05
18	A'	988	933	7.32
19	A'	912	861	0.75
20	A'	622	587	4.29
21	A'	393	371	2.85
22	A'	229	216	0.24
23	A"	3120	2946	22.41
24	A"	1534	1449	5.86
25	A"	1092	1031	1.00
26	A"	1023	966	15.40
27	A"	978	923	3.24
28	A"	921	870	38.74
29	A"	799	754	10.36
30	A"	635	600	23.52
31	A"	353	333	0.16
32	A"	116	109	0.00
33	A"	102	97	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	2.399	0.152	0.000
C2	1.109	-0.220	0.000
C3	0.000	0.741	0.000
C4	-1.316	0.455	0.000
C5	-1.961	-0.905	0.000
H6	2.693	1.201	0.000
H7	3.206	-0.577	0.000
H8	0.866	-1.282	0.000
H9	0.296	1.792	0.000
H10	-2.013	1.295	0.000
H11	-1.232	-1.720	0.000
H12	-2.603	-1.025	0.883
H13	-2.603	-1.025	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3433	2.4706	3.7273	4.4866	1.0894	1.0874	2.0993	2.6673	4.5578	4.0858	5.2144	5.2144
C2	1.3433		1.4668	2.5162	3.1450	2.1281	2.1276	1.0897	2.1698	3.4694	2.7804	3.8992	3.8992
C3	2.4706	1.4668		1.3463	2.5599	2.7319	3.4664	2.2008	1.0922	2.0876	2.7525	3.2671	3.2671
C4	3.7273	2.5162	1.3463		1.5049	4.0773	4.6378	2.7889	2.0942	1.0917	2.1769	2.1512	2.1512
C5	4.4866	3.1450	2.5599	1.5049		5.1081	5.1772	2.8524	3.5167	2.2003	1.0939	1.0983	1.0983
H6	1.0894	2.1281	2.7319	4.0773	5.1081		1.8510	3.0827	2.4686	4.7065	4.8929	5.8122	5.8122
H7	1.0874	2.1276	3.4664	4.6378	5.1772	1.8510		2.4434	3.7526	5.5444	4.5828	5.8927	5.8927
H8	2.0993	1.0897	2.2008	2.7889	2.8524	3.0827	2.4434		3.1268	3.8640	2.1438	3.5892	3.5892
H9	2.6673	2.1698	1.0922	2.0942	3.5167	2.4686	3.7526	3.1268		2.3617	3.8306	4.1378	4.1378
H10	4.5578	3.4694	2.0876	1.0917	2.2003	4.7065	5.5444	3.8640	2.3617		3.1148	2.5516	2.5516
H11	4.0858	2.7804	2.7525	2.1769	1.0939	4.8929	4.5828	2.1438	3.8306	3.1148		1.7727	1.7727
H12	5.2144	3.8992	3.2671	2.1512	1.0983	5.8122	5.8927	3.5892	4.1378	2.5516	1.7727		1.7659
H13	5.2144	3.8992	3.2671	2.1512	1.0983	5.8122	5.8927	3.5892	4.1378	2.5516	1.7727	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.023	C1	C2	H8	118.905
C2	C1	H6	121.692	C2	C1	H7	121.808
C2	C3	C4	126.822	C2	C3	H9	115.185
C3	C2	H8	118.071	C3	C4	C5	127.661
C3	C4	H10	117.421	C4	C3	H9	117.994
C4	C5	H11	112.825	C4	C5	H12	110.472
C4	C5	H13	110.472	C5	C4	H10	114.918
H6	C1	H7	116.501	H11	C5	H12	107.921
H11	C5	H13	107.921	H12	C5	H13	107.009

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

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

States and conformations

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