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	hartrees
Energy at 0K	-194.031149
Energy at 298.15K	-194.038863
HF Energy	-194.031149
Nuclear repulsion energy	155.907743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3367	3052	17.08
2	A	3292	2984	6.70
3	A	3290	2982	31.80
4	A	3280	2973	19.65
5	A	3269	2963	13.17
6	A	3230	2928	22.04
7	A	3195	2896	31.22
8	A	3153	2858	43.34
9	A	1862	1688	8.35
10	A	1827	1656	13.55
11	A	1608	1457	11.05
12	A	1597	1447	6.41
13	A	1569	1422	4.94
14	A	1538	1394	2.28
15	A	1452	1316	0.40
16	A	1436	1302	1.18
17	A	1419	1286	1.76
18	A	1218	1104	1.43
19	A	1176	1066	4.78
20	A	1162	1053	0.07
21	A	1130	1024	19.17
22	A	1097	994	42.46
23	A	1069	969	37.80
24	A	1055	956	13.58
25	A	966	876	5.28
26	A	915	829	0.47
27	A	720	653	9.14
28	A	609	552	5.22
29	A	416	377	2.10
30	A	268	243	2.68
31	A	228	207	0.93
32	A	194	176	1.34
33	A	145	132	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	2.174	-0.581	-0.116
C2	1.457	0.500	0.113
C3	0.004	0.634	-0.098
C4	-0.895	-0.289	0.180
C5	-2.368	-0.149	-0.052
H6	1.737	-1.477	-0.517
H7	3.229	-0.599	0.080
H8	1.959	1.385	0.468
H9	-0.327	1.583	-0.487
H10	-0.569	-1.218	0.617
H11	-2.613	0.816	-0.477
H12	-2.725	-0.919	-0.728
H13	-2.917	-0.262	0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3177	2.4874	3.0974	4.5635	1.0740	1.0733	2.0622	3.3278	2.9095	5.0001	4.9490	5.1973
C2	1.3177		1.4746	2.4823	3.8837	2.0939	2.0859	1.0769	2.1712	2.7033	4.1251	4.4960	4.5056
C3	2.4874	1.4746		1.3183	2.4984	2.7632	3.4577	2.1692	1.0774	2.0656	2.6507	3.2025	3.2072
C4	3.0974	2.4823	1.3183		1.4979	2.9706	4.1372	3.3213	2.0669	1.0767	2.1460	2.1376	2.1392
C5	4.5635	3.8837	2.4984	1.4979		4.3401	5.6172	4.6201	2.7118	2.1977	1.0822	1.0852	1.0850
H6	1.0740	2.0939	2.7632	2.9706	4.3401		1.8308	3.0343	3.6907	2.5825	4.9177	4.5022	5.0084
H7	1.0733	2.0859	3.4577	4.1372	5.6172	1.8308		2.3878	4.2105	3.8849	6.0372	6.0175	6.2072
H8	2.0622	1.0769	2.1692	3.3213	4.6201	3.0343	2.3878		2.4851	3.6306	4.7032	5.3550	5.1628
H9	3.3278	2.1712	1.0774	2.0669	2.7118	3.6907	4.2105	2.4851		3.0196	2.4115	3.4736	3.4602
H10	2.9095	2.7033	2.0656	1.0767	2.1977	2.5825	3.8849	3.6306	3.0196		3.0844	2.5595	2.5492
H11	5.0001	4.1251	2.6507	2.1460	1.0822	4.9177	6.0372	4.7032	2.4115	3.0844		1.7561	1.7575
H12	4.9490	4.4960	3.2025	2.1376	1.0852	4.5022	6.0175	5.3550	3.4736	2.5595	1.7561		1.7451
H13	5.1973	4.5056	3.2072	2.1392	1.0850	5.0084	6.2072	5.1628	3.4602	2.5492	1.7575	1.7451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.854	C1	C2	H8	118.552
C2	C1	H6	121.872	C2	C1	H7	121.132
C2	C3	C4	125.348	C2	C3	H9	115.723
C3	C2	H8	115.581	C3	C4	C5	124.911
C3	C4	H10	118.835	C4	C3	H9	118.908
C4	C5	H11	111.538	C4	C5	H12	110.676
C4	C5	H13	110.817	C5	C4	H10	116.250
H6	C1	H7	116.992	H11	C5	H12	108.231
H11	C5	H13	108.372	H12	C5	H13	107.051

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

using model chemistry: HF/Def2TZVPP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.159
2	C	-0.077
3	C	-0.065
4	C	-0.061
5	C	-0.128
6	H	0.062
7	H	0.070
8	H	0.067
9	H	0.051
10	H	0.060
11	H	0.058
12	H	0.060
13	H	0.062

	x	y	z	Total
	-0.482	-0.036	0.042	0.485
CHELPG
AIM
ESP

	x	y	z
x	12.120	-0.077	-0.334
y	-0.077	8.658	-0.007
z	-0.334	-0.007	6.289

<r²>	159.688
(<r²>)^1/2	12.637

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

using model chemistry: HF/Def2TZVPP

States and conformations

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