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	hartrees
Energy at 0K	-194.646880
Energy at 298.15K	-194.654246
HF Energy	-193.954346
Nuclear repulsion energy	154.971463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3102	19.32
2	A'	3198	3045	18.42
3	A'	3180	3028	34.13
4	A'	3172	3021	7.46
5	A'	3163	3012	11.15
6	A'	3152	3002	0.79
7	A'	3061	2915	26.01
8	A'	1769	1685	4.18
9	A'	1695	1614	1.27
10	A'	1544	1470	5.67
11	A'	1509	1437	8.76
12	A'	1470	1399	3.13
13	A'	1427	1359	1.07
14	A'	1353	1289	1.14
15	A'	1321	1258	0.77
16	A'	1216	1158	1.08
17	A'	1090	1038	0.05
18	A'	987	940	7.35
19	A'	911	867	0.75
20	A'	621	592	4.28
21	A'	393	374	2.89
22	A'	228	217	0.24
23	A"	3116	2967	23.10
24	A"	1533	1460	5.75
25	A"	1091	1039	1.03
26	A"	1022	974	15.37
27	A"	977	930	3.15
28	A"	919	875	38.73
29	A"	798	760	10.35
30	A"	635	604	23.38
31	A"	352	336	0.16
32	A"	116	111	0.00
33	A"	103	98	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	2.400	0.152	0.000
C2	1.109	-0.219	0.000
C3	0.000	0.741	0.000
C4	-1.316	0.455	0.000
C5	-1.962	-0.905	0.000
H6	2.694	1.202	0.000
H7	3.207	-0.577	0.000
H8	0.867	-1.282	0.000
H9	0.296	1.793	0.000
H10	-2.014	1.295	0.000
H11	-1.232	-1.721	0.000
H12	-2.604	-1.026	0.883
H13	-2.604	-1.026	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3440	2.4716	3.7289	4.4883	1.0896	1.0877	2.1000	2.6684	4.5595	4.0875	5.2163	5.2163
C2	1.3440		1.4671	2.5170	3.1460	2.1289	2.1285	1.0900	2.1702	3.4703	2.7814	3.9005	3.9005
C3	2.4716	1.4671		1.3470	2.5608	2.7331	3.4675	2.2011	1.0924	2.0883	2.7534	3.2683	3.2683
C4	3.7289	2.5170	1.3470		1.5052	4.0791	4.6394	2.7896	2.0949	1.0920	2.1774	2.1517	2.1517
C5	4.4883	3.1460	2.5608	1.5052		5.1100	5.1789	2.8533	3.5177	2.2008	1.0942	1.0986	1.0986
H6	1.0896	2.1289	2.7331	4.0791	5.1100		1.8515	3.0836	2.4699	4.7084	4.8948	5.8145	5.8145
H7	1.0877	2.1285	3.4675	4.6394	5.1789	1.8515		2.4441	3.7539	5.5461	4.5844	5.8946	5.8946
H8	2.1000	1.0900	2.2011	2.7896	2.8533	3.0836	2.4441		3.1275	3.8650	2.1446	3.5903	3.5903
H9	2.6684	2.1702	1.0924	2.0949	3.5177	2.4699	3.7539	3.1275		2.3624	3.8317	4.1390	4.1390
H10	4.5595	3.4703	2.0883	1.0920	2.2008	4.7084	5.5461	3.8650	2.3624		3.1156	2.5524	2.5524
H11	4.0875	2.7814	2.7534	2.1774	1.0942	4.8948	4.5844	2.1446	3.8317	3.1156		1.7731	1.7731
H12	5.2163	3.9005	3.2683	2.1517	1.0986	5.8145	5.8946	3.5903	4.1390	2.5524	1.7731		1.7663
H13	5.2163	3.9005	3.2683	2.1517	1.0986	5.8145	5.8946	3.5903	4.1390	2.5524	1.7731	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.039	C1	C2	H8	118.895
C2	C1	H6	121.690	C2	C1	H7	121.807
C2	C3	C4	126.823	C2	C3	H9	115.189
C3	C2	H8	118.067	C3	C4	C5	127.663
C3	C4	H10	117.413	C4	C3	H9	117.988
C4	C5	H11	112.830	C4	C5	H12	110.480
C4	C5	H13	110.480	C5	C4	H10	114.925
H6	C1	H7	116.503	H11	C5	H12	107.914
H11	C5	H13	107.914	H12	C5	H13	107.000

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

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

States and conformations

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