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	hartrees
Energy at 0K	-195.086286
Energy at 298.15K	-195.093748
HF Energy	-195.086286
Nuclear repulsion energy	155.770529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3122	13.67
2	A'	3194	3048	41.80
3	A'	3188	3042	5.55
4	A'	3174	3029	8.20
5	A'	3170	3025	5.23
6	A'	3159	3015	2.94
7	A'	3053	2914	26.55
8	A'	1753	1673	10.19
9	A'	1695	1617	2.04
10	A'	1500	1431	6.50
11	A'	1479	1411	13.74
12	A'	1425	1360	3.04
13	A'	1398	1334	1.91
14	A'	1322	1262	1.02
15	A'	1295	1235	1.48
16	A'	1200	1145	1.62
17	A'	1067	1018	0.00
18	A'	977	932	13.73
19	A'	909	867	2.16
20	A'	618	590	5.94
21	A'	388	370	4.33
22	A'	217	207	0.29
23	A"	3111	2969	17.62
24	A"	1488	1420	7.04
25	A"	1059	1011	0.69
26	A"	1046	999	11.62
27	A"	996	951	1.51
28	A"	932	890	46.65
29	A"	810	773	6.84
30	A"	647	617	25.01
31	A"	360	343	0.07
32	A"	150	143	0.06
33	A"	124	118	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	2.389	0.151	0.000
C2	1.100	-0.209	0.000
C3	0.000	0.738	0.000
C4	-1.312	0.449	0.000
C5	-1.946	-0.903	0.000
H6	2.684	1.197	0.000
H7	3.188	-0.584	0.000
H8	0.855	-1.270	0.000
H9	0.290	1.789	0.000
H10	-2.007	1.287	0.000
H11	-1.218	-1.717	0.000
H12	-2.591	-1.029	0.878
H13	-2.591	-1.029	-0.878

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3386	2.4605	3.7131	4.4612	1.0874	1.0849	2.0910	2.6631	4.5412	4.0625	5.1924	5.1924
C2	1.3386		1.4519	2.5001	3.1238	2.1186	2.1211	1.0883	2.1561	3.4490	2.7656	3.8811	3.8811
C3	2.4605	1.4519		1.3433	2.5454	2.7234	3.4511	2.1821	1.0896	2.0811	2.7410	3.2564	3.2564
C4	3.7131	2.5001	1.3433		1.4932	4.0657	4.6166	2.7653	2.0877	1.0893	2.1681	2.1426	2.1426
C5	4.4612	3.1238	2.5454	1.4932		5.0842	5.1435	2.8243	3.4986	2.1910	1.0918	1.0968	1.0968
H6	1.0874	2.1186	2.7234	4.0657	5.0842		1.8507	3.0714	2.4669	4.6927	4.8709	5.7924	5.7924
H7	1.0849	2.1211	3.4511	4.6166	5.1435	1.8507		2.4319	3.7455	5.5219	4.5497	5.8616	5.8616
H8	2.0910	1.0883	2.1821	2.7653	2.8243	3.0714	2.4319		3.1100	3.8378	2.1208	3.5634	3.5634
H9	2.6631	2.1561	1.0896	2.0877	3.4986	2.4669	3.7455	3.1100		2.3509	3.8163	4.1235	4.1235
H10	4.5412	3.4490	2.0811	1.0893	2.1910	4.6927	5.5219	3.8378	2.3509		3.1063	2.5448	2.5448
H11	4.0625	2.7656	2.7410	2.1681	1.0918	4.8709	4.5497	2.1208	3.8163	3.1063		1.7685	1.7685
H12	5.1924	3.8811	3.2564	2.1426	1.0968	5.7924	5.8616	3.5634	4.1235	2.5448	1.7685		1.7566
H13	5.1924	3.8811	3.2564	2.1426	1.0968	5.7924	5.8616	3.5634	4.1235	2.5448	1.7685	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.662	C1	C2	H8	118.634
C2	C1	H6	121.349	C2	C1	H7	121.795
C2	C3	C4	126.831	C2	C3	H9	115.331
C3	C2	H8	117.704	C3	C4	C5	127.554
C3	C4	H10	117.254	C4	C3	H9	117.838
C4	C5	H11	113.103	C4	C5	H12	110.705
C4	C5	H13	110.705	C5	C4	H10	115.192
H6	C1	H7	116.856	H11	C5	H12	107.816
H11	C5	H13	107.816	H12	C5	H13	106.410

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

using model chemistry: HSEh1PBE/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	-0.309
2	C	-0.063
3	C	-0.104
4	C	-0.116
5	C	-0.426
6	H	0.123
7	H	0.126
8	H	0.111
9	H	0.111
10	H	0.118
11	H	0.135
12	H	0.146
13	H	0.146

	x	y	z	Total
	-0.502	-0.219	0.000	0.547
CHELPG
AIM
ESP

	x	y	z
x	14.274	0.864	0.000
y	0.864	7.286	0.000
z	0.000	0.000	3.907

<r²>	155.428
(<r²>)^1/2	12.467

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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