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	hartrees
Energy at 0K	-32.984940
Energy at 298.15K	-32.992432
HF Energy	-32.984940
Nuclear repulsion energy	83.798507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3124	36.77
2	A'	3133	3053	59.85
3	A'	3124	3045	20.53
4	A'	3101	3022	21.74
5	A'	3101	3021	5.27
6	A'	3086	3008	5.40
7	A'	2977	2902	47.28
8	A'	1687	1644	12.36
9	A'	1628	1587	5.95
10	A'	1513	1474	10.52
11	A'	1476	1439	11.59
12	A'	1438	1401	6.87
13	A'	1401	1365	1.18
14	A'	1324	1290	0.77
15	A'	1297	1264	1.96
16	A'	1190	1160	2.42
17	A'	1067	1040	0.02
18	A'	966	942	12.23
19	A'	886	863	2.29
20	A'	614	598	5.34
21	A'	386	376	4.10
22	A'	214	209	0.20
23	A"	3036	2959	37.64
24	A"	1508	1470	10.38
25	A"	1074	1047	1.61
26	A"	1047	1020	13.89
27	A"	1008	983	0.27
28	A"	956	932	71.83
29	A"	816	795	10.80
30	A"	650	633	34.36
31	A"	363	354	0.16
32	A"	148	144	0.02
33	A"	117	114	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	2.428	0.153	0.000
C2	1.117	-0.212	0.000
C3	0.000	0.752	0.000
C4	-1.333	0.457	0.000
C5	-1.977	-0.920	0.000
H6	2.728	1.202	0.000
H7	3.227	-0.585	0.000
H8	0.870	-1.275	0.000
H9	0.291	1.805	0.000
H10	-2.033	1.296	0.000
H11	-1.244	-1.733	0.000
H12	-2.622	-1.045	0.883
H13	-2.622	-1.045	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3611	2.5005	3.7731	4.5338	1.0905	1.0880	2.1136	2.7008	4.6048	4.1284	5.2647	5.2647
C2	1.3611		1.4755	2.5396	3.1737	2.1439	2.1429	1.0908	2.1800	3.4923	2.8084	3.9309	3.9309
C3	2.5005	1.4755		1.3653	2.5890	2.7650	3.4930	2.2056	1.0926	2.1046	2.7791	3.2992	3.2992
C4	3.7731	2.5396	1.3653		1.5197	4.1290	4.6777	2.8022	2.1107	1.0926	2.1918	2.1674	2.1674
C5	4.5338	3.1737	2.5890	1.5197		5.1614	5.2151	2.8691	3.5451	2.2160	1.0950	1.1006	1.1006
H6	1.0905	2.1439	2.7650	4.1290	5.1614		1.8548	3.0963	2.5108	4.7622	4.9390	5.8697	5.8697
H7	1.0880	2.1429	3.4930	4.6777	5.2151	1.8548		2.4563	3.7858	5.5862	4.6166	5.9333	5.9333
H8	2.1136	1.0908	2.2056	2.8022	2.8691	3.0963	2.4563		3.1339	3.8776	2.1633	3.6091	3.6091
H9	2.7008	2.1800	1.0926	2.1107	3.5451	2.5108	3.7858	3.1339		2.3792	3.8569	4.1701	4.1701
H10	4.6048	3.4923	2.1046	1.0926	2.2160	4.7622	5.5862	3.8776	2.3792		3.1299	2.5705	2.5705
H11	4.1284	2.8084	2.7791	2.1918	1.0950	4.9390	4.6166	2.1633	3.8569	3.1299		1.7751	1.7751
H12	5.2647	3.9309	3.2992	2.1674	1.1006	5.8697	5.9333	3.6091	4.1701	2.5705	1.7751		1.7662
H13	5.2647	3.9309	3.2992	2.1674	1.1006	5.8697	5.9333	3.6091	4.1701	2.5705	1.7751	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.598	C1	C2	H8	118.674
C2	C1	H6	121.579	C2	C1	H7	121.689
C2	C3	C4	126.712	C2	C3	H9	115.368
C3	C2	H8	117.728	C3	C4	C5	127.554
C3	C4	H10	117.365	C4	C3	H9	117.920
C4	C5	H11	112.910	C4	C5	H12	110.597
C4	C5	H13	110.597	C5	C4	H10	115.081
H6	C1	H7	116.732	H11	C5	H12	107.892
H11	C5	H13	107.892	H12	C5	H13	106.706

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

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	C	-0.472
2	C	0.114
3	C	-0.061
4	C	-0.109
5	C	-0.566
6	H	0.134
7	H	0.120
8	H	0.117
9	H	0.122
10	H	0.126
11	H	0.156
12	H	0.160
13	H	0.160

	x	y	z	Total
	-0.576	-0.249	0.000	0.627
CHELPG
AIM
ESP

	x	y	z
x	15.721	0.977	0.000
y	0.977	7.770	0.000
z	0.000	0.000	4.917

<r²>	131.041
(<r²>)^1/2	11.447

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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