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	hartrees
Energy at 0K	-33.035932
Energy at 298.15K	-33.043299
Nuclear repulsion energy	82.982585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3112	26.12
2	A	3123	3028	25.56
3	A	3119	3024	53.97
4	A	3110	3015	16.20
5	A	3105	3010	3.86
6	A	3085	2990	11.60
7	A	2999	2907	52.40
8	A	1693	1641	17.71
9	A	1644	1594	8.02
10	A	1501	1455	9.06
11	A	1448	1404	1.91
12	A	1419	1375	4.16
13	A	1324	1283	3.04
14	A	1308	1268	0.71
15	A	1287	1247	2.58
16	A	1194	1158	1.46
17	A	1084	1051	0.23
18	A	978	948	8.92
19	A	898	871	5.69
20	A	473	459	0.01
21	A	445	431	0.52
22	A	194	188	1.83
23	A	3044	2951	34.76
24	A	1490	1444	7.45
25	A	1058	1025	1.98
26	A	1039	1008	45.52
27	A	975	945	10.30
28	A	908	880	49.32
29	A	835	810	6.97
30	A	643	624	2.06
31	A	258	250	2.25
32	A	209	202	0.17
33	A	139	135	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	-2.372	1.029	0.000
C2	-1.453	0.040	0.000
C3	0.000	0.255	0.000
C4	0.911	-0.743	0.000
C5	2.411	-0.552	0.000
H6	-2.079	2.080	0.000
H7	-3.439	0.817	0.000
H8	-1.789	-1.000	0.000
H9	0.343	1.295	0.000
H10	0.552	-1.777	0.000
H11	2.682	0.511	0.000
H12	2.870	-1.023	0.882
H13	2.870	-1.023	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3502	2.4946	3.7305	5.0368	1.0906	1.0884	2.1115	2.7271	4.0529	5.0798	5.6978	5.6978
C2	1.3502		1.4685	2.4899	3.9084	2.1340	2.1326	1.0934	2.1901	2.7060	4.1611	4.5382	4.5382
C3	2.4946	1.4685		1.3516	2.5423	2.7663	3.4844	2.1857	1.0942	2.1063	2.6939	3.2634	3.2634
C4	3.7305	2.4899	1.3516		1.5119	4.1123	4.6210	2.7122	2.1155	1.0943	2.1699	2.1668	2.1668
C5	5.0368	3.9084	2.5423	1.5119		5.2044	6.0075	4.2236	2.7724	2.2258	1.0968	1.1003	1.1003
H6	1.0906	2.1340	2.7663	4.1123	5.2044		1.8562	3.0940	2.5460	4.6694	5.0128	5.9078	5.9078
H7	1.0884	2.1326	3.4844	4.6210	6.0075	1.8562		2.4541	3.8116	4.7600	6.1282	6.6307	6.6307
H8	2.1115	1.0934	2.1857	2.7122	4.2236	3.0940	2.4541		3.1321	2.4670	4.7193	4.7421	4.7421
H9	2.7271	2.1901	1.0942	2.1155	2.7724	2.5460	3.8116	3.1321		3.0788	2.4669	3.5407	3.5407
H10	4.0529	2.7060	2.1063	1.0943	2.2258	4.6694	4.7600	2.4670	3.0788		3.1255	2.5921	2.5921
H11	5.0798	4.1611	2.6939	2.1699	1.0968	5.0128	6.1282	4.7193	2.4669	3.1255		1.7792	1.7792
H12	5.6978	4.5382	3.2634	2.1668	1.1003	5.9078	6.6307	4.7421	3.5407	2.5921	1.7792		1.7638
H13	5.6978	4.5382	3.2634	2.1668	1.1003	5.9078	6.6307	4.7421	3.5407	2.5921	1.7792	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.460	C1	C2	H8	119.190
C2	C1	H6	121.561	C2	C1	H7	121.612
C2	C3	C4	123.942	C2	C3	H9	116.679
C3	C2	H8	116.350	C3	C4	C5	125.104
C3	C4	H10	118.506	C4	C3	H9	119.378
C4	C5	H11	111.576	C4	C5	H12	111.113
C4	C5	H13	111.113	C5	C4	H10	116.389
H6	C1	H7	116.827	H11	C5	H12	108.146
H11	C5	H13	108.146	H12	C5	H13	106.546

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

using model chemistry: B3LYP/CEP-121G*

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	-0.549
2	C	0.054
3	C	-0.119
4	C	-0.117
5	C	-0.605
6	H	0.164
7	H	0.158
8	H	0.161
9	H	0.165
10	H	0.169
11	H	0.178
12	H	0.171
13	H	0.171

	x	y	z	Total
	0.581	-0.285	0.000	0.647
CHELPG
AIM
ESP

	x	y	z
x	14.368	-3.602	0.000
y	-3.602	9.806	0.000
z	0.000	0.000	5.140

<r²>	143.283
(<r²>)^1/2	11.970

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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