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	hartrees
Energy at 0K	-233.788686
Energy at 298.15K	-233.798021
HF Energy	-232.990713
Nuclear repulsion energy	213.209453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3050	61.24
2	A'	3229	3043	0.00
3	A'	3218	3032	0.00
4	A'	3212	3026	17.04
5	A'	3199	3014	9.56
6	A'	3194	3009	0.00
7	A'	3099	2920	42.94
8	A'	3099	2920	0.00
9	A'	1753	1651	0.00
10	A'	1693	1596	7.97
11	A'	1556	1466	0.00
12	A'	1553	1463	17.08
13	A'	1511	1424	0.00
14	A'	1480	1395	10.01
15	A'	1469	1384	0.00
16	A'	1412	1330	4.50
17	A'	1344	1266	0.00
18	A'	1306	1230	0.77
19	A'	1208	1138	0.00
20	A'	1125	1060	0.76
21	A'	1042	982	0.00
22	A'	960	904	23.77
23	A'	947	892	0.00
24	A'	646	608	0.00
25	A'	528	497	14.31
26	A'	283	267	0.00
27	A'	195	184	0.20
28	A"	3166	2983	0.05
29	A"	3166	2983	34.07
30	A"	1545	1456	12.70
31	A"	1545	1456	0.00
32	A"	1094	1031	0.00
33	A"	1092	1029	0.98
34	A"	992	934	0.34
35	A"	956	901	0.00
36	A"	799	753	0.00
37	A"	702	662	63.20
38	A"	462	436	0.00
39	A"	304	287	0.01
40	A"	100	95	0.00
41	A"	92	87	0.67
42	A"	48	46	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	-0.923	2.598	0.000
C2	-1.091	1.521	0.000
H3	0.968	1.223	0.000
C4	0.000	0.727	0.000
H5	-0.968	-1.223	0.000
C6	0.000	-0.727	0.000
H7	0.923	-2.598	0.000
C8	1.091	-1.521	0.000
H9	2.653	-0.019	0.000
H10	3.045	-1.500	0.880
H11	3.045	-1.500	-0.880
C12	2.528	-1.102	0.000
H13	-2.653	0.019	0.000
H14	-3.045	1.500	0.880
H15	-3.045	1.500	-0.880
C16	-2.528	1.102	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0894	2.3381	2.0861	3.8207	3.4506	5.5139	4.5850	4.4312	5.7721	5.7721	5.0598	3.1056	2.5459	2.5459	2.1939
C2	1.0894		2.0800	1.3492	2.7468	2.4989	4.5850	3.7437	4.0481	5.1971	5.1971	4.4697	2.1678	2.1436	2.1436	1.4975
H3	2.3381	2.0800		1.0874	3.1188	2.1767	3.8207	2.7468	2.0932	3.5362	3.5362	2.7999	3.8159	4.1177	4.1177	3.4981
C4	2.0861	1.3492	1.0874		2.1767	1.4540	3.4506	2.4989	2.7559	3.8741	3.8741	3.1205	2.7460	3.2627	3.2627	2.5559
H5	3.8207	2.7468	3.1188	2.1767		1.0874	2.3381	2.0800	3.8159	4.1177	4.1177	3.4981	2.0932	3.5362	3.5362	2.7999
C6	3.4506	2.4989	2.1767	1.4540	1.0874		2.0861	1.3492	2.7460	3.2627	3.2627	2.5559	2.7559	3.8741	3.8741	3.1205
H7	5.5139	4.5850	3.8207	3.4506	2.3381	2.0861		1.0894	3.1056	2.5459	2.5459	2.1939	4.4312	5.7721	5.7721	5.0598
C8	4.5850	3.7437	2.7468	2.4989	2.0800	1.3492	1.0894		2.1678	2.1436	2.1436	1.4975	4.0481	5.1971	5.1971	4.4697
H9	4.4312	4.0481	2.0932	2.7559	3.8159	2.7460	3.1056	2.1678		1.7672	1.7672	1.0906	5.3064	5.9626	5.9626	5.3012
H10	5.7721	5.1971	3.5362	3.8741	4.1177	3.2627	2.5459	2.1436	1.7672		1.7595	1.0954	5.9626	6.7896	7.0139	6.2137
H11	5.7721	5.1971	3.5362	3.8741	4.1177	3.2627	2.5459	2.1436	1.7672	1.7595		1.0954	5.9626	7.0139	6.7896	6.2137
C12	5.0598	4.4697	2.7999	3.1205	3.4981	2.5559	2.1939	1.4975	1.0906	1.0954	1.0954		5.3012	6.2137	6.2137	5.5160
H13	3.1056	2.1678	3.8159	2.7460	2.0932	2.7559	4.4312	4.0481	5.3064	5.9626	5.9626	5.3012		1.7672	1.7672	1.0906
H14	2.5459	2.1436	4.1177	3.2627	3.5362	3.8741	5.7721	5.1971	5.9626	6.7896	7.0139	6.2137	1.7672		1.7595	1.0954
H15	2.5459	2.1436	4.1177	3.2627	3.5362	3.8741	5.7721	5.1971	5.9626	7.0139	6.7896	6.2137	1.7672	1.7595		1.0954
C16	2.1939	1.4975	3.4981	2.5559	2.7999	3.1205	5.0598	4.4697	5.3012	6.2137	6.2137	5.5160	1.0906	1.0954	1.0954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.224	H1	C2	C16	115.099
C2	C4	H3	116.814	C2	C4	C6	126.067
C2	C16	H13	112.833	C2	C16	H14	110.570
C2	C16	H15	110.570	H3	C4	C6	117.119
C4	C2	C16	127.677	C4	C6	H5	117.119
C4	C6	C8	126.067	H5	C6	C8	116.814
C6	C8	H7	117.224	C6	C8	C12	127.677
H7	C8	C12	115.099	C8	C12	H9	112.833
C8	C12	H10	110.570	C8	C12	H11	110.570
H9	C12	H10	107.885	H9	C12	H11	107.885
H10	C12	H11	106.864	H13	C16	H14	107.885
H13	C16	H15	107.885	H14	C16	H15	106.864

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

using model chemistry: MP2=FULL/6-31G*

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, (Z,Z)-)

using model chemistry: MP2=FULL/6-31G*

States and conformations

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