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	hartrees
Energy at 0K	-194.244769
Energy at 298.15K	-194.252312
Nuclear repulsion energy	155.357222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3126	17.04
2	A	3178	3066	25.73
3	A	3165	3054	17.39
4	A	3155	3044	6.53
5	A	3145	3034	3.91
6	A	3133	3023	2.62
7	A	3074	2966	19.41
8	A	3037	2931	22.98
9	A	1714	1654	6.68
10	A	1672	1613	1.97
11	A	1555	1501	9.55
12	A	1553	1499	8.71
13	A	1516	1463	8.62
14	A	1467	1415	8.23
15	A	1448	1397	0.58
16	A	1372	1323	0.45
17	A	1332	1285	1.36
18	A	1214	1171	3.81
19	A	1099	1061	0.00
20	A	1097	1058	0.60
21	A	1055	1018	13.73
22	A	1012	976	0.65
23	A	974	940	11.47
24	A	953	919	63.95
25	A	889	857	2.87
26	A	814	785	8.83
27	A	649	626	34.88
28	A	637	615	5.81
29	A	404	390	3.83
30	A	359	346	0.17
31	A	232	224	0.18
32	A	150	145	0.01
33	A	119	114	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	-1.059	-0.370	0.000
C2	-0.107	0.737	0.000
C3	1.233	0.645	-0.000
C4	-2.389	-0.204	-0.000
C5	2.062	-0.616	-0.000
H6	-0.654	-1.378	0.000
H7	-0.554	1.730	0.000
H8	1.808	1.569	-0.001
H9	-2.837	0.786	-0.000
H10	-3.072	-1.046	-0.000
H11	2.715	-0.645	-0.883
H12	1.448	-1.520	-0.001
H13	2.713	-0.646	0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4601	2.5075	1.3401	3.1308	1.0865	2.1601	3.4616	2.1207	2.1231	3.8859	2.7585	3.8845
C2	1.4601		1.3438	2.4680	2.5566	2.1847	1.0888	2.0882	2.7302	3.4595	3.2642	2.7410	3.2633
C3	2.5075	1.3438		3.7206	1.5091	2.7670	2.0907	1.0882	4.0729	4.6256	2.1537	2.1757	2.1537
C4	1.3401	2.4680	3.7206		4.4700	2.0952	2.6659	4.5561	1.0865	1.0843	5.1986	4.0567	5.1972
C5	3.1308	2.5566	1.5091	4.4700		2.8207	3.5137	2.2003	5.0957	5.1518	1.0984	1.0924	1.0984
H6	1.0865	2.1847	2.7670	2.0952	2.8207		3.1098	3.8405	3.0742	2.4408	3.5591	2.1070	3.5575
H7	2.1601	1.0888	2.0907	2.6659	3.5137	3.1098		2.3671	2.4706	3.7478	4.1359	3.8170	4.1352
H8	3.4616	2.0882	1.0882	4.5561	2.2003	3.8405	2.3671		4.7105	5.5365	2.5504	3.1102	2.5514
H9	2.1207	2.7302	4.0729	1.0865	5.0957	3.0742	2.4706	4.7105		1.8470	5.8011	4.8664	5.7999
H10	2.1231	3.4595	4.6256	1.0843	5.1518	2.4408	3.7478	5.5365	1.8470		5.8676	4.5450	5.8662
H11	3.8859	3.2642	2.1537	5.1986	1.0984	3.5591	4.1359	2.5504	5.8011	5.8676		1.7741	1.7663
H12	2.7585	2.7410	2.1757	4.0567	1.0924	2.1070	3.8170	3.1102	4.8664	4.5450	1.7741		1.7741
H13	3.8845	3.2633	2.1537	5.1972	1.0984	3.5575	4.1352	2.5514	5.7999	5.8662	1.7663	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.776	C1	C2	H8	154.184
C2	C1	H6	117.405	C2	C1	H7	27.159
C2	C3	C4	17.105	C2	C3	H9	1.933
C3	C2	H8	27.408	C3	C4	C5	18.483
C3	C4	H10	142.229	C4	C3	H9	15.172
C4	C5	H11	126.482	C4	C5	H12	61.119
C4	C5	H13	126.381	C5	C4	H10	123.746
H6	C1	H7	144.564	H11	C5	H12	108.152
H11	C5	H13	107.042	H12	C5	H13	108.153

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

using model chemistry: B3LYP/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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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	ESP
1	C	-0.198	0.050
2	C	-0.186	-0.289
3	C	-0.163	-0.087
4	C	-0.372	-0.513
5	C	-0.610	-0.179
6	H	0.186	0.125
7	H	0.180	0.161
8	H	0.184	0.111
9	H	0.182	0.209
10	H	0.186	0.188
11	H	0.206	0.075
12	H	0.201	0.072
13	H	0.206	0.076

	x	y	z	Total
	0.489	-0.136	-0.000	0.508
CHELPG
AIM
ESP	0.485	-0.144	-0.000	0.506

<r²>	156.226
(<r²>)^1/2	12.499

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

using model chemistry: B3LYP/3-21G

States and conformations

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