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	hartrees
Energy at 0K	-195.389481
Energy at 298.15K	-195.396944
HF Energy	-195.389481
Nuclear repulsion energy	153.798928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3113	13.83
2	A'	3135	3031	3.58
3	A'	3130	3026	48.01
4	A'	3121	3017	10.39
5	A'	3115	3011	1.03
6	A'	3091	2988	9.61
7	A'	3010	2910	35.14
8	A'	1717	1660	18.73
9	A'	1668	1612	7.19
10	A'	1492	1442	9.13
11	A'	1457	1409	5.24
12	A'	1415	1368	2.50
13	A'	1340	1296	3.11
14	A'	1325	1280	0.74
15	A'	1305	1261	1.78
16	A'	1211	1170	1.39
17	A'	1099	1062	0.04
18	A'	993	960	10.00
19	A'	910	880	7.16
20	A'	485	469	0.02
21	A'	455	440	0.49
22	A'	199	192	1.90
23	A"	3047	2946	20.04
24	A"	1478	1429	6.49
25	A"	1068	1032	0.47
26	A"	1048	1013	39.74
27	A"	985	953	13.37
28	A"	931	900	34.74
29	A"	854	825	6.84
30	A"	651	629	2.31
31	A"	261	253	1.88
32	A"	211	204	0.15
33	A"	137	133	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.411	0.779	0.000
C2	-1.408	-0.101	0.000
C3	0.000	0.250	0.000
C4	0.998	-0.639	0.000
C5	2.454	-0.303	0.000
H6	-2.226	1.847	0.000
H7	-3.444	0.462	0.000
H8	-1.638	-1.163	0.000
H9	0.236	1.311	0.000
H10	0.748	-1.697	0.000
H11	2.618	0.774	0.000
H12	2.956	-0.724	0.876
H13	2.956	-0.724	-0.876

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3346	2.4685	3.6922	4.9837	1.0832	1.0809	2.0905	2.6998	4.0134	5.0288	5.6419	5.6419
C2	1.3346		1.4512	2.4654	3.8671	2.1127	2.1125	1.0862	2.1673	2.6819	4.1200	4.4944	4.4944
C3	2.4685	1.4512		1.3363	2.5153	2.7397	3.4507	2.1628	1.0870	2.0851	2.6698	3.2331	3.2331
C4	3.6922	2.4654	1.3363		1.4940	4.0711	4.5765	2.6872	2.0935	1.0869	2.1498	2.1465	2.1465
C5	4.9837	3.8671	2.5153	1.4940		5.1501	5.9473	4.1808	2.7430	2.2029	1.0900	1.0938	1.0938
H6	1.0832	2.1127	2.7397	4.0711	5.1501		1.8442	3.0665	2.5198	4.6259	4.9613	5.8507	5.8507
H7	1.0809	2.1125	3.4507	4.5765	5.9473	1.8442		2.4297	3.7768	4.7149	6.0700	6.5677	6.5677
H8	2.0905	1.0862	2.1628	2.6872	4.1808	3.0665	2.4297		3.1033	2.4443	4.6757	4.6969	4.6969
H9	2.6998	2.1673	1.0870	2.0935	2.7430	2.5198	3.7768	3.1033		3.0508	2.4415	3.5081	3.5081
H10	4.0134	2.6819	2.0851	1.0869	2.2029	4.6259	4.7149	2.4443	3.0508		3.0990	2.5669	2.5669
H11	5.0288	4.1200	2.6698	2.1498	1.0900	4.9613	6.0700	4.6757	2.4415	3.0990		1.7683	1.7683
H12	5.6419	4.4944	3.2331	2.1465	1.0938	5.8507	6.5677	4.6969	3.5081	2.5669	1.7683		1.7515
H13	5.6419	4.4944	3.2331	2.1465	1.0938	5.8507	6.5677	4.6969	3.5081	2.5669	1.7683	1.7515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.718	C1	C2	H8	119.082
C2	C1	H6	121.463	C2	C1	H7	121.640
C2	C3	C4	124.314	C2	C3	H9	116.535
C3	C2	H8	116.200	C3	C4	C5	125.325
C3	C4	H10	118.372	C4	C3	H9	119.151
C4	C5	H11	111.644	C4	C5	H12	111.154
C4	C5	H13	111.154	C5	C4	H10	116.303
H6	C1	H7	116.897	H11	C5	H12	108.144
H11	C5	H13	108.144	H12	C5	H13	106.387

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.295
2	C	-0.043
3	C	-0.086
4	C	-0.109
5	C	-0.275
6	H	0.103
7	H	0.109
8	H	0.104
9	H	0.096
10	H	0.103
11	H	0.094
12	H	0.099
13	H	0.099

	x	y	z	Total
	0.627	-0.216	0.000	0.663
CHELPG
AIM
ESP

	x	y	z
x	14.975	-2.773	-0.001
y	-2.773	9.066	0.001
z	-0.001	0.001	5.525

<r²>	172.914
(<r²>)^1/2	13.150

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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