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	hartrees
Energy at 0K	-194.586188
Energy at 298.15K	-194.593708
HF Energy	-193.991929
Nuclear repulsion energy	155.944737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3335	3099	19.67
2	A'	3283	3050	15.36
3	A'	3264	3033	31.90
4	A'	3244	3014	15.41
5	A'	3244	3014	2.78
6	A'	3232	3003	3.14
7	A'	3135	2912	28.95
8	A'	1831	1701	7.23
9	A'	1751	1627	2.71
10	A'	1571	1459	8.63
11	A'	1541	1431	13.19
12	A'	1499	1393	3.62
13	A'	1458	1355	0.82
14	A'	1387	1288	1.21
15	A'	1348	1253	1.33
16	A'	1242	1154	1.00
17	A'	1114	1035	0.02
18	A'	1004	933	8.87
19	A'	929	863	1.22
20	A'	637	592	4.85
21	A'	403	375	3.93
22	A'	231	214	0.28
23	A"	3188	2962	24.23
24	A"	1561	1450	8.63
25	A"	1118	1038	1.93
26	A"	1070	994	18.15
27	A"	1027	955	1.77
28	A"	975	906	54.37
29	A"	834	775	10.02
30	A"	660	614	35.13
31	A"	370	344	0.47
32	A"	118	110	0.00
33	A"	104	97	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	2.386	0.141	0.000
C2	1.106	-0.222	0.000
C3	0.000	0.738	0.000
C4	-1.304	0.458	0.000
C5	-1.956	-0.893	0.000
H6	2.681	1.182	0.000
H7	3.182	-0.588	0.000
H8	0.866	-1.276	0.000
H9	0.293	1.781	0.000
H10	-1.990	1.296	0.000
H11	-1.242	-1.711	0.000
H12	-2.595	-1.007	0.875
H13	-2.595	-1.007	-0.875

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3304	2.4597	3.7036	4.4636	1.0812	1.0793	2.0784	2.6590	4.5260	4.0738	5.1862	5.1862
C2	1.3304		1.4648	2.5042	3.1350	2.1095	2.1072	1.0811	2.1618	3.4485	2.7808	3.8836	3.8836
C3	2.4597	1.4648		1.3335	2.5468	2.7179	3.4470	2.1922	1.0835	2.0667	2.7456	3.2472	3.2472
C4	3.7036	2.5042	1.3335		1.5001	4.0504	4.6057	2.7773	2.0739	1.0836	2.1692	2.1398	2.1398
C5	4.4636	3.1350	2.5468	1.5001		5.0802	5.1464	2.8476	3.4942	2.1901	1.0849	1.0898	1.0898
H6	1.0812	2.1095	2.7179	4.0504	5.0802		1.8391	3.0552	2.4625	4.6727	4.8744	5.7789	5.7789
H7	1.0793	2.1072	3.4470	4.6057	5.1464	1.8391		2.4155	3.7360	5.5042	4.5640	5.8574	5.8574
H8	2.0784	1.0811	2.1922	2.7773	2.8476	3.0552	2.4155		3.1102	3.8436	2.1526	3.5800	3.5800
H9	2.6590	2.1618	1.0835	2.0739	3.4942	2.4625	3.7360	3.1102		2.3337	3.8143	4.1085	4.1085
H10	4.5260	3.4485	2.0667	1.0836	2.1901	4.6727	5.5042	3.8436	2.3337		3.0986	2.5374	2.5374
H11	4.0738	2.7808	2.7456	2.1692	1.0849	4.8744	4.5640	2.1526	3.8143	3.0986		1.7581	1.7581
H12	5.1862	3.8836	3.2472	2.1398	1.0898	5.7789	5.8574	3.5800	4.1085	2.5374	1.7581		1.7507
H13	5.1862	3.8836	3.2472	2.1398	1.0898	5.7789	5.8574	3.5800	4.1085	2.5374	1.7581	1.7507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.213	C1	C2	H8	118.696
C2	C1	H6	121.689	C2	C1	H7	121.620
C2	C3	C4	126.928	C2	C3	H9	115.250
C3	C2	H8	118.091	C3	C4	C5	127.892
C3	C4	H10	117.151	C4	C3	H9	117.822
C4	C5	H11	113.116	C4	C5	H12	110.415
C4	C5	H13	110.415	C5	C4	H10	114.957
H6	C1	H7	116.691	H11	C5	H12	107.887
H11	C5	H13	107.887	H12	C5	H13	106.878

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

using model chemistry: CID/6-311G*

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/6-311G*

States and conformations

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