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	hartrees
Energy at 0K	-192.879802
Energy at 298.15K	-192.887581
HF Energy	-192.879802
Nuclear repulsion energy	156.428469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3065	23.67
2	A'	3355	3028	10.99
3	A'	3333	3008	28.16
4	A'	3315	2992	9.71
5	A'	3306	2984	2.47
6	A'	3286	2966	7.63
7	A'	3190	2879	28.26
8	A'	1882	1698	6.75
9	A'	1813	1637	2.63
10	A'	1663	1501	8.38
11	A'	1626	1468	8.81
12	A'	1584	1429	6.87
13	A'	1555	1404	1.78
14	A'	1478	1334	0.79
15	A'	1430	1291	1.20
16	A'	1296	1170	3.12
17	A'	1181	1066	0.34
18	A'	1024	924	8.45
19	A'	929	838	1.73
20	A'	676	611	5.70
21	A'	434	392	4.42
22	A'	248	224	0.28
23	A"	3227	2912	24.67
24	A"	1661	1499	8.91
25	A"	1211	1093	0.01
26	A"	1171	1057	6.85
27	A"	1150	1038	4.95
28	A"	1102	995	83.34
29	A"	902	814	13.20
30	A"	713	644	43.55
31	A"	399	360	0.38
32	A"	129	117	0.01
33	A"	109	98	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	2.377	0.128	0.000
C2	1.103	-0.226	0.000
C3	0.000	0.741	0.000
C4	-1.295	0.469	0.000
C5	-1.952	-0.890	0.000
H6	2.679	1.159	0.000
H7	3.165	-0.600	0.000
H8	0.850	-1.268	0.000
H9	0.302	1.774	0.000
H10	-1.982	1.297	0.000
H11	-1.238	-1.700	0.000
H12	-2.586	-0.999	0.875
H13	-2.586	-0.999	-0.875

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3214	2.4546	3.6879	4.4465	1.0745	1.0726	2.0686	2.6481	4.5132	4.0502	5.1639	5.1639
C2	1.3214		1.4669	2.4973	3.1266	2.0973	2.0952	1.0731	2.1538	3.4409	2.7667	3.8701	3.8701
C3	2.4546	1.4669		1.3235	2.5434	2.7113	3.4372	2.1819	1.0760	2.0588	2.7370	3.2375	3.2375
C4	3.6879	2.4973	1.3235		1.5092	4.0336	4.5865	2.7610	2.0625	1.0757	2.1703	2.1418	2.1418
C5	4.4465	3.1266	2.5434	1.5092		5.0636	5.1249	2.8277	3.4892	2.1869	1.0804	1.0862	1.0862
H6	1.0745	2.0973	2.7113	4.0336	5.0636		1.8246	3.0389	2.4549	4.6633	4.8490	5.7570	5.7570
H7	1.0726	2.0952	3.4372	4.5865	5.1249	1.8246		2.4092	3.7186	5.4856	4.5378	5.8310	5.8310
H8	2.0686	1.0731	2.1819	2.7610	2.8277	3.0389	2.4092		3.0910	3.8216	2.1320	3.5565	3.5565
H9	2.6481	2.1538	1.0760	2.0625	3.4892	2.4549	3.7186	3.0910		2.3338	3.7999	4.0983	4.0983
H10	4.5132	3.4409	2.0588	1.0757	2.1869	4.6633	5.4856	3.8216	2.3338		3.0884	2.5300	2.5300
H11	4.0502	2.7667	2.7370	2.1703	1.0804	4.8490	4.5378	2.1320	3.7999	3.0884		1.7541	1.7541
H12	5.1639	3.8701	3.2375	2.1418	1.0862	5.7570	5.8310	3.5565	4.0983	2.5300	1.7541		1.7499
H13	5.1639	3.8701	3.2375	2.1418	1.0862	5.7570	5.8310	3.5565	4.0983	2.5300	1.7541	1.7499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.276	C1	C2	H8	119.147
C2	C1	H6	121.839	C2	C1	H7	121.785
C2	C3	C4	126.932	C2	C3	H9	114.903
C3	C2	H8	117.577	C3	C4	C5	127.637
C3	C4	H10	117.844	C4	C3	H9	118.165
C4	C5	H11	112.824	C4	C5	H12	110.153
C4	C5	H13	110.153	C5	C4	H10	114.519
H6	C1	H7	116.376	H11	C5	H12	108.108
H11	C5	H13	108.108	H12	C5	H13	107.310

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

using model chemistry: HF/3-21G*

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	-0.411
2	C	-0.259
3	C	-0.239
4	C	-0.211
5	C	-0.635
6	H	0.209
7	H	0.214
8	H	0.232
9	H	0.226
10	H	0.222
11	H	0.214
12	H	0.219
13	H	0.219

	x	y	z	Total
	-0.398	-0.175	0.000	0.435
CHELPG
AIM
ESP

	x	y	z
x	13.447	1.041	0.000
y	1.041	6.434	0.000
z	0.000	0.000	3.049

<r²>	154.995
(<r²>)^1/2	12.450

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

using model chemistry: HF/3-21G*

States and conformations

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