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	hartrees
Energy at 0K	-195.199492
Energy at 298.15K	-195.206828
HF Energy	-195.199492
Nuclear repulsion energy	155.703694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3098	13.66
2	A'	3216	3045	16.21
3	A'	3199	3029	19.66
4	A'	3186	3017	3.22
5	A'	3180	3011	11.95
6	A'	3166	2998	1.65
7	A'	3071	2908	20.21
8	A'	1782	1688	8.16
9	A'	1721	1629	1.28
10	A'	1519	1439	6.62
11	A'	1491	1412	10.54
12	A'	1440	1364	2.83
13	A'	1408	1333	1.97
14	A'	1330	1259	1.39
15	A'	1298	1229	1.15
16	A'	1198	1134	1.31
17	A'	1069	1012	0.02
18	A'	976	925	10.87
19	A'	909	861	1.06
20	A'	609	577	5.48
21	A'	387	366	4.02
22	A'	218	206	0.26
23	A"	3128	2962	16.03
24	A"	1508	1428	6.67
25	A"	1069	1013	0.11
26	A"	1055	999	13.34
27	A"	1010	957	1.23
28	A"	955	905	45.14
29	A"	809	767	5.96
30	A"	644	610	27.02
31	A"	355	336	0.18
32	A"	139	132	0.10
33	A"	72	68	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	2.386	0.144	0.000
C2	1.101	-0.220	0.000
C3	0.000	0.741	0.000
C4	-1.309	0.458	0.000
C5	-1.948	-0.899	0.000
H6	2.677	1.191	0.000
H7	3.188	-0.587	0.000
H8	0.853	-1.278	0.000
H9	0.300	1.789	0.000
H10	-2.004	1.296	0.000
H11	-1.219	-1.712	0.000
H12	-2.589	-1.021	0.880
H13	-2.589	-1.021	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3353	2.4599	3.7086	4.4576	1.0873	1.0849	2.0915	2.6566	4.5391	4.0545	5.1854	5.1854
C2	1.3353		1.4616	2.5037	3.1238	2.1151	2.1187	1.0876	2.1622	3.4556	2.7586	3.8779	3.8779
C3	2.4599	1.4616		1.3394	2.5467	2.7145	3.4536	2.1925	1.0895	2.0796	2.7393	3.2537	3.2537
C4	3.7086	2.5037	1.3394		1.5000	4.0529	4.6167	2.7726	2.0883	1.0890	2.1715	2.1450	2.1450
C5	4.4576	3.1238	2.5467	1.5000		5.0752	5.1449	2.8258	3.5041	2.1962	1.0914	1.0959	1.0959
H6	1.0873	2.1151	2.7145	4.0529	5.0752		1.8507	3.0706	2.4507	4.6823	4.8586	5.7797	5.7797
H7	1.0849	2.1187	3.4536	4.6167	5.1449	1.8507		2.4353	3.7396	5.5231	4.5479	5.8600	5.8600
H8	2.0915	1.0876	2.1925	2.7726	2.8258	3.0706	2.4353		3.1166	3.8457	2.1163	3.5621	3.5621
H9	2.6566	2.1622	1.0895	2.0883	3.5041	2.4507	3.7396	3.1166		2.3565	3.8159	4.1255	4.1255
H10	4.5391	3.4556	2.0796	1.0890	2.1962	4.6823	5.5231	3.8457	2.3565		3.1087	2.5468	2.5468
H11	4.0545	2.7586	2.7393	2.1715	1.0914	4.8586	4.5479	2.1163	3.8159	3.1087		1.7691	1.7691
H12	5.1854	3.8779	3.2537	2.1450	1.0959	5.7797	5.8600	3.5621	4.1255	2.5468	1.7691		1.7599
H13	5.1854	3.8779	3.2537	2.1450	1.0959	5.7797	5.8600	3.5621	4.1255	2.5468	1.7691	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.101	C1	C2	H8	119.003
C2	C1	H6	121.296	C2	C1	H7	121.846
C2	C3	C4	126.666	C2	C3	H9	115.118
C3	C2	H8	117.896	C3	C4	C5	127.421
C3	C4	H10	117.448	C4	C3	H9	118.216
C4	C5	H11	112.909	C4	C5	H12	110.476
C4	C5	H13	110.476	C5	C4	H10	115.131
H6	C1	H7	116.858	H11	C5	H12	107.963
H11	C5	H13	107.963	H12	C5	H13	106.820

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.389
2	C	-0.094
3	C	-0.142
4	C	-0.151
5	C	-0.524
6	H	0.159
7	H	0.163
8	H	0.154
9	H	0.149
10	H	0.154
11	H	0.170
12	H	0.176
13	H	0.176

	x	y	z	Total
	-0.429	-0.197	0.000	0.473
CHELPG
AIM
ESP

	x	y	z
x	13.739	0.791	0.000
y	0.791	7.169	0.000
z	0.000	0.000	3.810

<r²>	155.478
(<r²>)^1/2	12.469

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

using model chemistry: M06-2X/6-31G*

States and conformations

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