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	hartrees
Energy at 0K	-233.957412
Energy at 298.15K	-233.966742
HF Energy	-233.035670
Nuclear repulsion energy	210.976466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3032	53.93
2	A'	3190	3021	2.82
3	A'	3183	3015	15.17
4	A'	3175	3007	23.66
5	A'	3166	2998	0.33
6	A'	3160	2993	2.37
7	A'	3075	2912	24.38
8	A'	3067	2905	30.12
9	A'	1733	1641	2.30
10	A'	1680	1591	2.95
11	A'	1534	1453	11.32
12	A'	1530	1449	16.96
13	A'	1465	1387	8.43
14	A'	1449	1372	1.41
15	A'	1439	1363	4.51
16	A'	1351	1280	0.99
17	A'	1330	1260	0.98
18	A'	1290	1222	0.63
19	A'	1198	1134	0.36
20	A'	1128	1068	0.25
21	A'	1072	1015	0.31
22	A'	954	903	22.33
23	A'	946	896	3.41
24	A'	602	570	4.94
25	A'	471	446	0.17
26	A'	325	308	1.68
27	A'	154	146	0.43
28	A"	3140	2974	18.74
29	A"	3139	2973	17.73
30	A"	1521	1441	10.16
31	A"	1516	1436	7.76
32	A"	1076	1019	0.00
33	A"	1072	1015	1.75
34	A"	987	935	33.38
35	A"	939	890	11.01
36	A"	814	771	12.83
37	A"	707	670	20.80
38	A"	425	402	4.82
39	A"	198	187	0.50
40	A"	190	180	1.10
41	A"	99	94	0.28
42	A"	88	83	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	2.964	0.000
H2	1.351	2.750	0.000
H3	0.054	3.576	0.879
H4	0.054	3.576	-0.879
C5	1.058	-2.485	0.000
H6	1.769	-1.659	0.000
H7	1.262	-3.104	-0.879
H8	1.262	-3.104	0.879
C9	-0.369	-2.023	0.000
H10	-1.119	-2.813	0.000
C11	-0.813	-0.748	0.000
H12	-1.892	-0.591	0.000
C13	0.000	0.459	0.000
H14	1.084	0.358	0.000
C15	-0.524	1.701	0.000
H16	-1.610	1.808	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0922	1.0946	1.0946	5.5038	4.8572	6.2098	6.2098	5.0287	5.9434	3.8698	4.1660	2.5204	2.7273	1.4973	2.2153
H2	1.0922		1.7709	1.7709	5.2432	4.4295	5.9211	5.9211	5.0736	6.0867	4.1140	4.6566	2.6599	2.4072	2.1488	3.1073
H3	1.0946	1.7709		1.7583	6.2054	5.5785	7.0123	6.7885	5.6828	6.5542	4.4969	4.6822	3.2386	3.4911	2.1501	2.5821
H4	1.0946	1.7709	1.7583		6.2054	5.5785	6.7885	7.0123	5.6828	6.5542	4.4969	4.6822	3.2386	3.4911	2.1501	2.5821
C5	5.5038	5.2432	6.2054	6.2054		1.0897	1.0945	1.0945	1.4993	2.2014	2.5525	3.5052	3.1279	2.8427	4.4741	5.0537
H6	4.8572	4.4295	5.5785	5.5785	1.0897		1.7657	1.7657	2.1687	3.1101	2.7385	3.8140	2.7600	2.1304	4.0679	4.8413
H7	6.2098	5.9211	7.0123	6.7885	1.0945	1.7657		1.7573	2.1451	2.5548	3.2604	4.1276	3.8811	3.5766	5.2010	5.7575
H8	6.2098	5.9211	6.7885	7.0123	1.0945	1.7657	1.7573		2.1451	2.5548	3.2604	4.1276	3.8811	3.5766	5.2010	5.7575
C9	5.0287	5.0736	5.6828	5.6828	1.4993	2.1687	2.1451	2.1451		1.0894	1.3498	2.0905	2.5092	2.7892	3.7266	4.0266
H10	5.9434	6.0867	6.5542	6.5542	2.2014	3.1101	2.5548	2.5548	1.0894		2.0868	2.3519	3.4578	3.8610	4.5522	4.6462
C11	3.8698	4.1140	4.4969	4.4969	2.5525	2.7385	3.2604	3.2604	1.3498	2.0868		1.0903	1.4558	2.1965	2.4659	2.6772
H12	4.1660	4.6566	4.6822	4.6822	3.5052	3.8140	4.1276	4.1276	2.0905	2.3519	1.0903		2.1642	3.1241	2.6691	2.4155
C13	2.5204	2.6599	3.2386	3.2386	3.1279	2.7600	3.8811	3.8811	2.5092	3.4578	1.4558	2.1642		1.0889	1.3476	2.1002
H14	2.7273	2.4072	3.4911	3.4911	2.8427	2.1304	3.5766	3.5766	2.7892	3.8610	2.1965	3.1241	1.0889		2.0950	3.0594
C15	1.4973	2.1488	2.1501	2.1501	4.4741	4.0679	5.2010	5.2010	3.7266	4.5522	2.4659	2.6691	1.3476	2.0950		1.0911
H16	2.2153	3.1073	2.5821	2.5821	5.0537	4.8413	5.7575	5.7575	4.0266	4.6462	2.6772	2.4155	2.1002	3.0594	1.0911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	124.647	C1	C15	H16	116.833
H2	C1	H3	108.150	H2	C1	H4	108.150
H2	C1	C15	111.195	H3	C1	H4	106.866
H3	C1	C15	111.153	H4	C1	C15	111.153
C5	C9	H10	115.600	C5	C9	C11	127.166
H6	C5	H7	107.877	H6	C5	H8	107.877
H6	C5	C9	112.830	H7	C5	H8	106.791
H7	C5	C9	110.613	H8	C5	C9	110.613
C9	C11	H12	117.510	C9	C11	C13	126.808
H10	C9	C11	117.234	C11	C13	H14	118.638
C11	C13	C15	123.147	H12	C11	C13	115.682
C13	C15	H16	118.520	H14	C13	C15	118.215

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H10 (2,4-Hexadiene, (E,Z)-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)