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	hartrees
Energy at 0K	-195.190728
Energy at 298.15K	-195.197924
HF Energy	-195.190728
Nuclear repulsion energy	153.548376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3133	21.16
2	A	3083	3058	7.33
3	A	3066	3042	51.75
4	A	3061	3037	22.98
5	A	3044	3019	17.15
6	A	3031	3007	13.45
7	A	2981	2957	29.03
8	A	2945	2921	41.82
9	A	1669	1656	3.90
10	A	1631	1618	12.70
11	A	1483	1471	8.64
12	A	1470	1458	5.29
13	A	1435	1424	2.01
14	A	1402	1391	1.58
15	A	1332	1321	0.24
16	A	1312	1302	0.71
17	A	1290	1280	0.49
18	A	1120	1110	1.83
19	A	1059	1050	0.91
20	A	1041	1033	0.41
21	A	1001	993	10.78
22	A	986	978	19.92
23	A	975	967	9.76
24	A	885	877	3.91
25	A	873	866	33.32
26	A	799	793	2.63
27	A	631	626	2.82
28	A	568	563	3.53
29	A	376	373	1.83
30	A	237	235	1.51
31	A	212	210	0.86
32	A	184	182	0.98
33	A	105	104	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.199	-0.603	-0.111
C2	1.476	0.517	0.105
C3	0.014	0.658	-0.089
C4	-0.909	-0.296	0.172
C5	-2.399	-0.154	-0.050
H6	1.741	-1.522	-0.491
H7	3.276	-0.637	0.080
H8	1.995	1.425	0.439
H9	-0.325	1.637	-0.457
H10	-0.575	-1.255	0.589
H11	-2.657	0.838	-0.456
H12	-2.772	-0.919	-0.756
H13	-2.961	-0.297	0.891

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3504	2.5230	3.1362	4.6203	1.0946	1.0939	2.1115	3.3920	2.9340	5.0770	5.0222	5.2648
C2	1.3504		1.4818	2.5206	3.9356	2.1407	2.1378	1.0987	2.1937	2.7529	4.1831	4.5654	4.5785
C3	2.5230	1.4818		1.3524	2.5458	2.8104	3.5134	2.1900	1.0991	2.1127	2.7017	3.2691	3.2739
C4	3.1362	2.5206	1.3524		1.5129	2.9951	4.1998	3.3868	2.1144	1.0979	2.1756	2.1722	2.1736
C5	4.6203	3.9356	2.5458	1.5129		4.3830	5.6966	4.6952	2.7702	2.2243	1.1019	1.1055	1.1053
H6	1.0946	2.1407	2.8104	2.9951	4.3830		1.8609	3.1010	3.7747	2.5696	4.9917	4.5611	5.0517
H7	1.0939	2.1378	3.5134	4.1998	5.6966	1.8609		2.4534	4.2917	3.9329	6.1365	6.1113	6.2979
H8	2.1115	1.0987	2.1900	3.3868	4.6952	3.1010	2.4534		2.4964	3.7163	4.7741	5.4450	5.2662
H9	3.3920	2.1937	1.0991	2.1144	2.7702	3.7747	4.2917	2.4964		3.0848	2.4653	3.5503	3.5361
H10	2.9340	2.7529	2.1127	1.0979	2.2243	2.5696	3.9329	3.7163	3.0848		3.1312	2.5977	2.5884
H11	5.0770	4.1831	2.7017	2.1756	1.1019	4.9917	6.1365	4.7741	2.4653	3.1312		1.7854	1.7871
H12	5.0222	4.5654	3.2691	2.1722	1.1055	4.5611	6.1113	5.4450	3.5503	2.5977	1.7854		1.7708
H13	5.2648	4.5785	3.2739	2.1736	1.1053	5.0517	6.2979	5.2662	3.5361	2.5884	1.7871	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.895	C1	C2	H8	118.759
C2	C1	H6	121.869	C2	C1	H7	121.637
C2	C3	C4	125.530	C2	C3	H9	115.618
C3	C2	H8	115.338	C3	C4	C5	125.282
C3	C4	H10	118.771	C4	C3	H9	118.838
C4	C5	H11	111.650	C4	C5	H12	111.157
C4	C5	H13	111.287	C5	C4	H10	115.944
H6	C1	H7	116.493	H11	C5	H12	107.959
H11	C5	H13	108.122	H12	C5	H13	106.445

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

using model chemistry: BLYP/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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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	-0.304
2	C	-0.053
3	C	-0.101
4	C	-0.053
5	C	-0.452
6	H	0.120
7	H	0.121
8	H	0.101
9	H	0.094
10	H	0.103
11	H	0.140
12	H	0.144
13	H	0.143

	x	y	z	Total
	-0.496	-0.028	0.027	0.498
CHELPG
AIM
ESP

	x	y	z
x	12.879	-0.064	-0.042
y	-0.064	8.134	-0.001
z	-0.042	-0.001	4.109

<r²>	163.124
(<r²>)^1/2	12.772

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

using model chemistry: BLYP/6-31G*

States and conformations

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