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	hartrees
Energy at 0K	-195.257744
Energy at 298.15K	-195.265137
HF Energy	-195.257744
Nuclear repulsion energy	153.363383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3114	14.93
2	A'	3183	3032	10.19
3	A'	3174	3023	36.33
4	A'	3168	3017	22.23
5	A'	3165	3015	3.41
6	A'	3147	2998	6.46
7	A'	3054	2910	37.43
8	A'	1772	1688	21.85
9	A'	1706	1626	8.95
10	A'	1507	1435	11.43
11	A'	1463	1394	5.32
12	A'	1433	1365	3.70
13	A'	1352	1288	2.69
14	A'	1336	1273	0.47
15	A'	1308	1246	1.55
16	A'	1220	1162	1.53
17	A'	1114	1061	0.03
18	A'	1000	952	10.73
19	A'	922	878	6.00
20	A'	488	465	0.03
21	A'	463	441	0.52
22	A'	204	194	1.75
23	A"	3119	2971	17.65
24	A"	1484	1414	9.05
25	A"	1073	1022	0.29
26	A"	1035	986	48.09
27	A"	976	930	22.14
28	A"	930	886	45.56
29	A"	845	805	7.65
30	A"	634	604	3.42
31	A"	246	234	3.04
32	A"	194	185	0.25
33	A"	122	116	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	-2.429	0.745	0.000
C2	-1.414	-0.126	0.000
C3	0.000	0.253	0.000
C4	1.010	-0.626	0.000
C5	2.466	-0.267	0.000
H6	-2.258	1.820	0.000
H7	-3.463	0.414	0.000
H8	-1.624	-1.196	0.000
H9	0.215	1.323	0.000
H10	0.779	-1.692	0.000
H11	2.611	0.817	0.000
H12	2.969	-0.681	0.881
H13	2.969	-0.681	-0.881

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3383	2.4784	3.7025	4.9986	1.0879	1.0856	2.1019	2.7062	4.0291	5.0408	5.6527	5.6527
C2	1.3383		1.4637	2.4747	3.8821	2.1213	2.1192	1.0903	2.1800	2.6943	4.1339	4.5048	4.5048
C3	2.4784	1.4637		1.3393	2.5203	2.7480	3.4665	2.1766	1.0912	2.0959	2.6715	3.2351	3.2351
C4	3.7025	2.4747	1.3393		1.4995	4.0818	4.5922	2.6948	2.1053	1.0912	2.1557	2.1488	2.1488
C5	4.9986	3.8821	2.5203	1.4995		5.1642	5.9677	4.1939	2.7562	2.2087	1.0939	1.0959	1.0959
H6	1.0879	2.1213	2.7480	4.0818	5.1642		1.8516	3.0818	2.5220	4.6429	4.9712	5.8612	5.8612
H7	1.0856	2.1192	3.4665	4.5922	5.9677	1.8516		2.4441	3.7883	4.7358	6.0874	6.5838	6.5838
H8	2.1019	1.0903	2.1766	2.6948	4.1939	3.0818	2.4441		3.1188	2.4533	4.6892	4.7050	4.7050
H9	2.7062	2.1800	1.0912	2.1053	2.7562	2.5220	3.7883	3.1188		3.0680	2.4493	3.5187	3.5187
H10	4.0291	2.6943	2.0959	1.0912	2.2087	4.6429	4.7358	2.4533	3.0680		3.1075	2.5685	2.5685
H11	5.0408	4.1339	2.6715	2.1557	1.0939	4.9712	6.0874	4.6892	2.4493	3.1075		1.7747	1.7747
H12	5.6527	4.5048	3.2351	2.1488	1.0959	5.8612	6.5838	4.7050	3.5187	2.5685	1.7747		1.7619
H13	5.6527	4.5048	3.2351	2.1488	1.0959	5.8612	6.5838	4.7050	3.5187	2.5685	1.7747	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.323	C1	C2	H8	119.527
C2	C1	H6	121.588	C2	C1	H7	121.574
C2	C3	C4	123.921	C2	C3	H9	116.386
C3	C2	H8	116.149	C3	C4	C5	125.099
C3	C4	H10	118.808	C4	C3	H9	119.694
C4	C5	H11	111.490	C4	C5	H12	110.821
C4	C5	H13	110.821	C5	C4	H10	116.093
H6	C1	H7	116.838	H11	C5	H12	108.273
H11	C5	H13	108.273	H12	C5	H13	107.003

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.351
2	C	-0.066
3	C	-0.137
4	C	0.054
5	C	-0.724
6	H	0.147
7	H	0.153
8	H	0.143
9	H	0.139
10	H	0.144
11	H	0.162
12	H	0.168
13	H	0.168

	x	y	z	Total
	0.645	-0.214	0.000	0.679
CHELPG
AIM
ESP

	x	y	z
x	14.478	-2.975	0.000
y	-2.975	8.986	0.000
z	0.000	0.000	6.149

<r²>	173.443
(<r²>)^1/2	13.170

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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