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	hartrees
Energy at 0K	-233.954899
Energy at 298.15K	-233.964120
HF Energy	-233.032631
Nuclear repulsion energy	213.064434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3047	57.75
2	A'	3210	3040	0.00
3	A'	3196	3027	0.00
4	A'	3189	3021	21.65
5	A'	3176	3008	9.81
6	A'	3171	3003	0.00
7	A'	3075	2913	47.76
8	A'	3075	2912	0.03
9	A'	1728	1637	0.00
10	A'	1670	1581	8.96
11	A'	1532	1451	0.00
12	A'	1528	1447	25.97
13	A'	1490	1411	0.00
14	A'	1457	1380	15.14
15	A'	1445	1369	0.00
16	A'	1391	1318	2.82
17	A'	1324	1254	0.00
18	A'	1289	1221	0.71
19	A'	1192	1129	0.00
20	A'	1110	1052	0.39
21	A'	1027	973	0.00
22	A'	948	898	26.11
23	A'	937	888	0.00
24	A'	641	607	0.00
25	A'	523	495	14.62
26	A'	278	264	0.00
27	A'	192	182	0.19
28	A"	3140	2974	1.29
29	A"	3140	2974	33.51
30	A"	1521	1441	0.10
31	A"	1521	1441	18.35
32	A"	1071	1015	0.00
33	A"	1070	1013	1.80
34	A"	959	908	0.25
35	A"	927	878	0.00
36	A"	778	737	0.00
37	A"	683	647	80.35
38	A"	452	428	0.00
39	A"	297	282	0.11
40	A"	86	81	0.00
41	A"	79	75	0.71
42	A"	43	41	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	0.924	-2.599	0.000
C2	1.093	-1.522	0.000
H3	-0.966	-1.228	0.000
C4	0.000	-0.728	0.000
H5	0.966	1.228	0.000
C6	0.000	0.728	0.000
H7	-0.924	2.599	0.000
C8	-1.093	1.522	0.000
H9	-2.656	0.016	0.000
H10	-3.048	1.497	0.878
H11	-3.048	1.497	-0.878
C12	-2.531	1.098	0.000
H13	2.656	-0.016	0.000
H14	3.048	-1.497	0.878
H15	3.048	-1.497	-0.878
C16	2.531	-1.098	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0896	2.3344	2.0861	3.8265	3.4526	5.5158	4.5878	4.4326	5.7722	5.7722	5.0598	3.1094	2.5494	2.5494	2.1985
C2	1.0896		2.0795	1.3509	2.7528	2.5017	4.5878	3.7478	4.0518	5.1993	5.1993	4.4719	2.1704	2.1437	2.1437	1.4991
H3	2.3344	2.0795		1.0873	3.1239	2.1812	3.8265	2.7528	2.0982	3.5397	3.5397	2.8035	3.8185	4.1176	4.1176	3.4989
C4	2.0861	1.3509	1.0873		2.1812	1.4563	3.4526	2.5017	2.7579	3.8746	3.8746	3.1211	2.7493	3.2639	3.2639	2.5577
H5	3.8265	2.7528	3.1239	2.1812		1.0873	2.3344	2.0795	3.8185	4.1176	4.1176	3.4989	2.0982	3.5397	3.5397	2.8035
C6	3.4526	2.5017	2.1812	1.4563	1.0873		2.0861	1.3509	2.7493	3.2639	3.2639	2.5577	2.7579	3.8746	3.8746	3.1211
H7	5.5158	4.5878	3.8265	3.4526	2.3344	2.0861		1.0896	3.1094	2.5494	2.5494	2.1985	4.4326	5.7722	5.7722	5.0598
C8	4.5878	3.7478	2.7528	2.5017	2.0795	1.3509	1.0896		2.1704	2.1437	2.1437	1.4991	4.0517	5.1993	5.1993	4.4719
H9	4.4326	4.0518	2.0982	2.7579	3.8185	2.7493	3.1094	2.1704		1.7657	1.7657	1.0894	5.3112	5.9659	5.9659	5.3047
H10	5.7722	5.1993	3.5397	3.8746	4.1176	3.2639	2.5494	2.1437	1.7657		1.7570	1.0945	5.9659	6.7914	7.0150	6.2153
H11	5.7722	5.1993	3.5397	3.8746	4.1176	3.2639	2.5494	2.1437	1.7657	1.7570		1.0945	5.9659	7.0150	6.7914	6.2153
C12	5.0598	4.4719	2.8035	3.1211	3.4989	2.5577	2.1985	1.4991	1.0894	1.0945	1.0945		5.3047	6.2153	6.2153	5.5177
H13	3.1094	2.1704	3.8185	2.7493	2.0982	2.7579	4.4326	4.0517	5.3112	5.9659	5.9659	5.3047		1.7657	1.7657	1.0894
H14	2.5494	2.1437	4.1176	3.2639	3.5397	3.8746	5.7722	5.1993	5.9659	6.7914	7.0150	6.2153	1.7657		1.7570	1.0945
H15	2.5494	2.1437	4.1176	3.2639	3.5397	3.8746	5.7722	5.1993	5.9659	7.0150	6.7914	6.2153	1.7657	1.7570		1.0945
C16	2.1985	1.4991	3.4989	2.5577	2.8035	3.1211	5.0598	4.4719	5.3047	6.2153	6.2153	5.5177	1.0894	1.0945	1.0945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.076	H1	C2	C16	115.352
C2	C4	H3	116.646	C2	C4	C6	126.006
C2	C16	H13	113.000	C2	C16	H14	110.520
C2	C16	H15	110.520	H3	C4	C6	117.348
C4	C2	C16	127.572	C4	C6	H5	117.348
C4	C6	C8	126.006	H5	C6	C8	116.646
C6	C8	H7	117.076	C6	C8	C12	127.572
H7	C8	C12	115.352	C8	C12	H9	113.000
C8	C12	H10	110.519	C8	C12	H11	110.519
H9	C12	H10	107.897	H9	C12	H11	107.897
H10	C12	H11	106.763	H13	C16	H14	107.897
H13	C16	H15	107.897	H14	C16	H15	106.762

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

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

States and conformations

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