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	hartrees
Energy at 0K	-194.303939
Energy at 298.15K	-194.311427
HF Energy	-193.884007
Nuclear repulsion energy	154.745282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3092	26.22
2	A'	3239	3029	20.67
3	A'	3228	3019	39.94
4	A'	3216	3007	10.10
5	A'	3199	2992	9.60
6	A'	3189	2983	6.37
7	A'	3098	2897	31.21
8	A'	1811	1694	4.00
9	A'	1736	1623	1.66
10	A'	1591	1488	6.54
11	A'	1556	1455	7.94
12	A'	1522	1424	5.60
13	A'	1483	1387	0.67
14	A'	1406	1314	0.54
15	A'	1369	1280	0.81
16	A'	1251	1170	1.68
17	A'	1127	1054	0.18
18	A'	1010	945	7.18
19	A'	925	865	0.68
20	A'	646	605	4.39
21	A'	407	381	2.78
22	A'	232	217	0.17
23	A"	3150	2946	28.48
24	A"	1578	1476	7.46
25	A"	1143	1069	0.91
26	A"	1061	992	15.32
27	A"	1026	959	3.80
28	A"	991	926	56.90
29	A"	825	772	12.43
30	A"	655	612	30.97
31	A"	368	344	0.27
32	A"	105	98	0.01
33	A"	95	89	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	2.407	0.143	0.000
C2	1.114	-0.222	0.000
C3	0.000	0.744	0.000
C4	-1.317	0.462	0.000
C5	-1.972	-0.901	0.000
H6	2.709	1.186	0.000
H7	3.209	-0.587	0.000
H8	0.868	-1.280	0.000
H9	0.298	1.791	0.000
H10	-2.013	1.299	0.000
H11	-1.244	-1.716	0.000
H12	-2.611	-1.023	0.882
H13	-2.611	-1.023	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3436	2.4811	3.7378	4.5015	1.0865	1.0840	2.0961	2.6771	4.5688	4.0973	5.2267	5.2267
C2	1.3436		1.4739	2.5251	3.1595	2.1274	2.1269	1.0868	2.1720	3.4768	2.7919	3.9109	3.9109
C3	2.4811	1.4739		1.3467	2.5678	2.7446	3.4740	2.2021	1.0892	2.0880	2.7566	3.2735	3.2735
C4	3.7378	2.5251	1.3467		1.5125	4.0902	4.6461	2.7944	2.0916	1.0882	2.1795	2.1582	2.1582
C5	4.5015	3.1595	2.5678	1.5125		5.1248	5.1904	2.8647	3.5216	2.2004	1.0922	1.0964	1.0964
H6	1.0865	2.1274	2.7446	4.0902	5.1248		1.8422	3.0777	2.4854	4.7230	4.9041	5.8273	5.8273
H7	1.0840	2.1269	3.4740	4.6461	5.1904	1.8422		2.4419	3.7590	5.5521	4.5945	5.9028	5.9028
H8	2.0961	1.0868	2.2021	2.7944	2.8647	3.0777	2.4419		3.1239	3.8665	2.1567	3.5982	3.5982
H9	2.6771	2.1720	1.0892	2.0916	3.5216	2.4854	3.7590	3.1239		2.3629	3.8316	4.1424	4.1424
H10	4.5688	3.4768	2.0880	1.0882	2.2004	4.7230	5.5521	3.8665	2.3629		3.1113	2.5544	2.5544
H11	4.0973	2.7919	2.7566	2.1795	1.0922	4.9041	4.5945	2.1567	3.8316	3.1113		1.7685	1.7685
H12	5.2267	3.9109	3.2735	2.1582	1.0964	5.8273	5.9028	3.5982	4.1424	2.5544	1.7685		1.7649
H13	5.2267	3.9109	3.2735	2.1582	1.0964	5.8273	5.9028	3.5982	4.1424	2.5544	1.7685	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.364	C1	C2	H8	118.807
C2	C1	H6	121.838	C2	C1	H7	122.003
C2	C3	C4	127.021	C2	C3	H9	115.033
C3	C2	H8	117.829	C3	C4	C5	127.717
C3	C4	H10	117.693	C4	C3	H9	117.946
C4	C5	H11	112.596	C4	C5	H12	110.619
C4	C5	H13	110.619	C5	C4	H10	114.590
H6	C1	H7	116.159	H11	C5	H12	107.803
H11	C5	H13	107.803	H12	C5	H13	107.188

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

using model chemistry: CID/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: CID/6-31G

States and conformations

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