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	hartrees
Energy at 0K	-234.580129
Energy at 298.15K	-234.589454
Nuclear repulsion energy	212.117464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3068	67.72
2	A'	3070	3060	0.00
3	A'	3052	3043	0.00
4	A'	3050	3040	32.59
5	A'	3034	3025	7.64
6	A'	3029	3020	0.00
7	A'	2940	2931	0.21
8	A'	2940	2931	73.46
9	A'	1639	1634	0.00
10	A'	1602	1597	14.30
11	A'	1457	1453	0.00
12	A'	1452	1448	23.47
13	A'	1436	1432	0.00
14	A'	1387	1383	8.40
15	A'	1376	1372	0.00
16	A'	1352	1348	7.04
17	A'	1274	1271	0.00
18	A'	1245	1241	0.32
19	A'	1144	1140	0.00
20	A'	1057	1054	0.80
21	A'	985	982	0.00
22	A'	898	895	41.29
23	A'	884	881	0.00
24	A'	627	625	0.00
25	A'	516	514	14.30
26	A'	263	262	0.00
27	A'	177	177	0.11
28	A"	2966	2958	23.89
29	A"	2966	2958	19.72
30	A"	1447	1442	0.00
31	A"	1446	1442	10.58
32	A"	1028	1025	0.00
33	A"	1028	1025	2.12
34	A"	985	982	1.07
35	A"	951	948	0.00
36	A"	785	783	0.00
37	A"	686	684	56.20
38	A"	455	454	0.00
39	A"	311	310	0.03
40	A"	125	124	0.00
41	A"	116	116	0.47
42	A"	67	67	0.63

Atom	x (Å)	y (Å)	z (Å)
H1	-0.897	2.616	0.000
C2	-1.082	1.540	0.000
H3	0.976	1.215	0.000
C4	0.000	0.728	0.000
H5	-0.976	-1.215	0.000
C6	-0.000	-0.728	0.000
H7	0.897	-2.616	0.000
C8	1.082	-1.540	0.000
H9	2.691	-0.065	0.000
H10	3.050	-1.562	0.880
H11	3.050	-1.562	-0.880
C12	2.535	-1.147	0.000
H13	-2.691	0.065	0.000
H14	-3.050	1.562	0.880
H15	-3.050	1.562	-0.880
C16	-2.535	1.147	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0921	2.3388	2.0906	3.8316	3.4616	5.5308	4.6025	4.4785	5.8145	5.8145	5.0933	3.1191	2.5534	2.5534	2.2001
C2	1.0921		2.0829	1.3526	2.7565	2.5119	4.6025	3.7632	4.0995	5.2408	5.2408	4.5057	2.1831	2.1561	2.1561	1.5055
H3	2.3388	2.0829		1.0907	3.1164	2.1737	3.8316	2.7565	2.1398	3.5761	3.5761	2.8305	3.8429	4.1353	4.1353	3.5115
C4	2.0906	1.3526	1.0907		2.1737	1.4550	3.4616	2.5119	2.8051	3.9140	3.9140	3.1531	2.7714	3.2822	3.2822	2.5696
H5	3.8316	2.7565	3.1164	2.1737		1.0907	2.3388	2.0829	3.8429	4.1353	4.1353	3.5115	2.1398	3.5761	3.5761	2.8306
C6	3.4616	2.5119	2.1737	1.4550	1.0907		2.0906	1.3526	2.7714	3.2822	3.2822	2.5696	2.8051	3.9140	3.9140	3.1531
H7	5.5308	4.6025	3.8316	3.4616	2.3388	2.0906		1.0921	3.1191	2.5534	2.5534	2.2001	4.4785	5.8145	5.8145	5.0933
C8	4.6025	3.7632	2.7565	2.5119	2.0829	1.3526	1.0921		2.1831	2.1561	2.1561	1.5055	4.0995	5.2408	5.2408	4.5057
H9	4.4785	4.0995	2.1398	2.8051	3.8429	2.7714	3.1191	2.1831		1.7737	1.7737	1.0941	5.3835	6.0315	6.0315	5.3647
H10	5.8145	5.2408	3.5761	3.9140	4.1353	3.2822	2.5534	2.1561	1.7737		1.7595	1.1005	6.0314	6.8536	7.0758	6.2697
H11	5.8145	5.2408	3.5761	3.9140	4.1353	3.2822	2.5534	2.1561	1.7737	1.7595		1.1005	6.0314	7.0758	6.8536	6.2697
C12	5.0933	4.5057	2.8305	3.1531	3.5115	2.5696	2.2001	1.5055	1.0941	1.1005	1.1005		5.3647	6.2697	6.2697	5.5654
H13	3.1191	2.1831	3.8429	2.7714	2.1398	2.8051	4.4785	4.0995	5.3835	6.0314	6.0314	5.3647		1.7737	1.7737	1.0941
H14	2.5534	2.1561	4.1353	3.2822	3.5761	3.9140	5.8145	5.2408	6.0315	6.8536	7.0758	6.2697	1.7737		1.7595	1.1005
H15	2.5534	2.1561	4.1353	3.2822	3.5761	3.9140	5.8145	5.2408	6.0315	7.0758	6.8536	6.2697	1.7737	1.7595		1.1005
C16	2.2001	1.5055	3.5115	2.5696	2.8306	3.1531	5.0933	4.5057	5.3647	6.2697	6.2697	5.5654	1.0941	1.1005	1.1005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.161	H1	C2	C16	114.840
C2	C4	H3	116.559	C2	C4	C6	126.902
C2	C16	H13	113.289	C2	C16	H14	110.702
C2	C16	H15	110.702	H3	C4	C6	116.539
C4	C2	C16	127.999	C4	C6	H5	116.539
C4	C6	C8	126.902	H5	C6	C8	116.559
C6	C8	H7	117.161	C6	C8	C12	127.999
H7	C8	C12	114.840	C8	C12	H9	113.289
C8	C12	H10	110.701	C8	C12	H11	110.701
H9	C12	H10	107.845	H9	C12	H11	107.845
H10	C12	H11	106.147	H13	C16	H14	107.845
H13	C16	H15	107.845	H14	C16	H15	106.146

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

using model chemistry: BLYP/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	H	0.087
2	C	-0.104
3	H	0.084
4	C	-0.076
5	H	0.084
6	C	-0.076
7	H	0.087
8	C	-0.104
9	H	0.088
10	H	0.095
11	H	0.095
12	C	-0.270
13	H	0.088
14	H	0.095
15	H	0.095
16	C	-0.270

<r²>	250.252
(<r²>)^1/2	15.819

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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