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	hartrees
Energy at 0K	-195.282193
Energy at 298.15K	-195.289663
HF Energy	-195.282193
Nuclear repulsion energy	154.248668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3137	31.38
2	A'	3185	3061	68.06
3	A'	3176	3053	7.38
4	A'	3156	3033	8.88
5	A'	3152	3030	12.34
6	A'	3140	3018	2.51
7	A'	3030	2912	35.56
8	A'	1715	1649	13.74
9	A'	1654	1590	6.83
10	A'	1515	1456	14.49
11	A'	1486	1428	14.41
12	A'	1444	1388	12.52
13	A'	1409	1355	0.44
14	A'	1331	1280	0.41
15	A'	1308	1257	2.31
16	A'	1202	1156	3.95
17	A'	1077	1035	0.22
18	A'	978	940	16.55
19	A'	898	864	2.14
20	A'	621	597	6.38
21	A'	391	376	4.36
22	A'	220	212	0.21
23	A"	3092	2973	32.07
24	A"	1512	1453	13.79
25	A"	1079	1037	0.02
26	A"	1052	1011	15.05
27	A"	1019	979	1.09
28	A"	983	945	101.22
29	A"	822	791	16.07
30	A"	654	629	41.16
31	A"	367	352	0.33
32	A"	143	138	0.04
33	A"	115	111	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.419	0.149	0.000
C2	1.110	-0.210	0.000
C3	0.000	0.750	0.000
C4	-1.328	0.455	0.000
C5	-1.968	-0.914	0.000
H6	2.723	1.195	0.000
H7	3.216	-0.590	0.000
H8	0.861	-1.271	0.000
H9	0.291	1.802	0.000
H10	-2.030	1.292	0.000
H11	-1.235	-1.727	0.000
H12	-2.612	-1.040	0.883
H13	-2.612	-1.040	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3567	2.4922	3.7591	4.5140	1.0892	1.0872	2.1081	2.6943	4.5928	4.1078	5.2443	5.2443
C2	1.3567		1.4673	2.5273	3.1581	2.1389	2.1394	1.0901	2.1721	3.4805	2.7939	3.9148	3.9148
C3	2.4922	1.4673		1.3600	2.5773	2.7596	3.4836	2.1959	1.0920	2.1008	2.7678	3.2870	3.2870
C4	3.7591	2.5273	1.3600		1.5121	4.1182	4.6623	2.7873	2.1057	1.0918	2.1847	2.1598	2.1598
C5	4.5140	3.1581	2.5773	1.5121		5.1439	5.1938	2.8510	3.5331	2.2072	1.0943	1.0999	1.0999
H6	1.0892	2.1389	2.7596	4.1182	5.1439		1.8520	3.0902	2.5070	4.7540	4.9205	5.8516	5.8516
H7	1.0872	2.1394	3.4836	4.6623	5.1938	1.8520		2.4513	3.7785	5.5727	4.5939	5.9113	5.9113
H8	2.1081	1.0901	2.1959	2.7873	2.8510	3.0902	2.4513		3.1251	3.8627	2.1451	3.5906	3.5906
H9	2.6943	2.1721	1.0920	2.1057	3.5331	2.5070	3.7785	3.1251		2.3761	3.8452	4.1574	4.1574
H10	4.5928	3.4805	2.1008	1.0918	2.2072	4.7540	5.5727	3.8627	2.3761		3.1219	2.5604	2.5604
H11	4.1078	2.7939	2.7678	2.1847	1.0943	4.9205	4.5939	2.1451	3.8452	3.1219		1.7740	1.7740
H12	5.2443	3.9148	3.2870	2.1598	1.0999	5.8516	5.9113	3.5906	4.1574	2.5604	1.7740		1.7655
H13	5.2443	3.9148	3.2870	2.1598	1.0999	5.8516	5.9113	3.5906	4.1574	2.5604	1.7740	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.843	C1	C2	H8	118.581
C2	C1	H6	121.576	C2	C1	H7	121.796
C2	C3	C4	126.690	C2	C3	H9	115.364
C3	C2	H8	117.576	C3	C4	C5	127.537
C3	C4	H10	117.507	C4	C3	H9	117.946
C4	C5	H11	112.917	C4	C5	H12	110.560
C4	C5	H13	110.560	C5	C4	H10	114.956
H6	C1	H7	116.627	H11	C5	H12	107.902
H11	C5	H13	107.902	H12	C5	H13	106.757

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

using model chemistry: B3LYP/SDD

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	-0.566
2	C	-0.074
3	C	-0.175
4	C	-0.141
5	C	-0.684
6	H	0.205
7	H	0.203
8	H	0.204
9	H	0.203
10	H	0.192
11	H	0.211
12	H	0.211
13	H	0.211

	x	y	z	Total
	-0.620	-0.229	0.000	0.661
CHELPG
AIM
ESP

	x	y	z
x	14.516	0.897	0.000
y	0.897	6.772	0.000
z	0.000	0.000	4.133

<r²>	158.535
(<r²>)^1/2	12.591

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

using model chemistry: B3LYP/SDD

States and conformations

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