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	hartrees
Energy at 0K	-195.355677
Energy at 298.15K	-195.363097
Nuclear repulsion energy	153.405770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3109	22.25
2	A	3134	3029	7.25
3	A	3130	3024	67.95
4	A	3121	3015	10.60
5	A	3115	3010	1.47
6	A	3094	2989	11.32
7	A	3014	2912	42.67
8	A	1724	1666	15.95
9	A	1673	1617	6.24
10	A	1510	1459	10.52
11	A	1462	1413	4.83
12	A	1428	1380	3.27
13	A	1345	1299	2.77
14	A	1327	1283	0.68
15	A	1309	1265	1.48
16	A	1214	1173	1.34
17	A	1102	1065	0.19
18	A	996	962	9.79
19	A	914	883	6.32
20	A	485	469	0.01
21	A	457	442	0.46
22	A	199	192	1.77
23	A	3052	2949	28.64
24	A	1496	1446	8.63
25	A	1070	1033	0.05
26	A	1043	1008	46.10
27	A	978	945	10.63
28	A	913	883	42.18
29	A	844	815	8.18
30	A	645	623	2.44
31	A	259	250	2.33
32	A	208	201	0.20
33	A	137	132	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	-2.414	0.790	0.000
C2	-1.413	-0.097	0.000
C3	0.000	0.249	0.000
C4	0.999	-0.644	0.000
C5	2.459	-0.312	0.000
H6	-2.226	1.860	0.000
H7	-3.452	0.479	0.000
H8	-1.649	-1.161	0.000
H9	0.240	1.312	0.000
H10	0.747	-1.705	0.000
H11	2.630	0.767	0.000
H12	2.963	-0.733	0.877
H13	2.963	-0.733	-0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3376	2.4736	3.7015	4.9952	1.0865	1.0842	2.0952	2.7044	4.0268	5.0433	5.6566	5.6566
C2	1.3376		1.4543	2.4726	3.8772	2.1199	2.1196	1.0896	2.1720	2.6924	4.1337	4.5077	4.5077
C3	2.4736	1.4543		1.3395	2.5216	2.7486	3.4601	2.1694	1.0904	2.0915	2.6803	3.2423	3.2423
C4	3.7015	2.4726	1.3395		1.4973	4.0833	4.5906	2.6980	2.0983	1.0903	2.1570	2.1531	2.1531
C5	4.9952	3.8772	2.5216	1.4973		5.1640	5.9636	4.1948	2.7495	2.2070	1.0927	1.0963	1.0963
H6	1.0865	2.1199	2.7486	4.0833	5.1640		1.8467	3.0757	2.5264	4.6425	4.9774	5.8673	5.8673
H7	1.0842	2.1196	3.4601	4.5906	5.9636	1.8467		2.4373	3.7850	4.7335	6.0888	6.5875	6.5875
H8	2.0952	1.0896	2.1694	2.6980	4.1948	3.0757	2.4373		3.1120	2.4574	4.6934	4.7143	4.7143
H9	2.7044	2.1720	1.0904	2.0983	2.7495	2.5264	3.7850	3.1120		3.0595	2.4510	3.5169	3.5169
H10	4.0268	2.6924	2.0915	1.0903	2.2070	4.6425	4.7335	2.4574	3.0595		3.1076	2.5737	2.5737
H11	5.0433	4.1337	2.6803	2.1570	1.0927	4.9774	6.0888	4.6934	2.4510	3.1076		1.7701	1.7701
H12	5.6566	4.5077	3.2423	2.1531	1.0963	5.8673	6.5875	4.7143	3.5169	2.5737	1.7701		1.7548
H13	5.6566	4.5077	3.2423	2.1531	1.0963	5.8673	6.5875	4.7143	3.5169	2.5737	1.7701	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.692	C1	C2	H8	119.007
C2	C1	H6	121.631	C2	C1	H7	121.789
C2	C3	C4	124.455	C2	C3	H9	116.464
C3	C2	H8	116.302	C3	C4	C5	125.381
C3	C4	H10	118.445	C4	C3	H9	119.081
C4	C5	H11	111.833	C4	C5	H12	111.291
C4	C5	H13	111.291	C5	C4	H10	116.174
H6	C1	H7	116.580	H11	C5	H12	107.931
H11	C5	H13	107.931	H12	C5	H13	106.321

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

using model chemistry: B3LYP/6-311G*

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	-0.438	-0.439
2	C	-0.165	-0.060
3	C	-0.179	-0.233
4	C	-0.169	-0.039
5	C	-0.649	-0.251
6	H	0.198	0.178
7	H	0.204	0.175
8	H	0.184	0.129
9	H	0.182	0.182
10	H	0.186	0.104
11	H	0.213	0.079
12	H	0.217	0.087
13	H	0.217	0.087

	x	y	z	Total
	0.557	-0.212	0.000	0.596
CHELPG
AIM
ESP	0.567	-0.176	0.000	0.593

	x	y	z
x	14.329	-2.859	0.000
y	-2.859	8.683	0.000
z	0.000	0.000	4.667

<r²>	173.690
(<r²>)^1/2	13.179

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

using model chemistry: B3LYP/6-311G*

States and conformations

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