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	hartrees
Energy at 0K	-234.510497
Energy at 298.15K	-234.519785
Nuclear repulsion energy	211.040929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3084	56.74
2	A'	3082	3076	0.00
3	A'	3062	3056	0.00
4	A'	3061	3055	32.68
5	A'	3041	3035	11.89
6	A'	3037	3032	0.00
7	A'	2937	2932	0.03
8	A'	2937	2931	79.06
9	A'	1637	1634	0.00
10	A'	1599	1596	16.41
11	A'	1434	1431	0.00
12	A'	1421	1418	22.15
13	A'	1416	1413	0.00
14	A'	1365	1362	9.31
15	A'	1347	1344	0.00
16	A'	1329	1326	7.03
17	A'	1263	1261	0.00
18	A'	1235	1232	0.17
19	A'	1135	1132	0.00
20	A'	1046	1044	0.66
21	A'	977	975	0.00
22	A'	897	895	42.41
23	A'	888	887	0.00
24	A'	623	622	0.00
25	A'	514	513	14.11
26	A'	261	260	0.00
27	A'	179	178	0.08
28	A"	2974	2968	1.28
29	A"	2974	2968	39.55
30	A"	1412	1409	0.00
31	A"	1411	1409	10.67
32	A"	1009	1007	0.00
33	A"	1008	1006	3.44
34	A"	986	984	2.40
35	A"	960	958	0.00
36	A"	782	780	0.00
37	A"	674	672	59.56
38	A"	451	450	0.00
39	A"	313	312	0.08
40	A"	117	116	0.00
41	A"	112	112	0.24
42	A"	74	74	0.97

Atom	x (Å)	y (Å)	z (Å)
H1	-0.914	2.629	0.000
C2	-1.095	1.543	0.000
H3	0.981	1.227	0.000
C4	0.000	0.731	0.000
H5	-0.981	-1.227	0.000
C6	-0.000	-0.731	0.000
H7	0.914	-2.629	0.000
C8	1.095	-1.543	0.000
H9	2.692	-0.042	0.000
H10	3.071	-1.548	0.887
H11	3.071	-1.548	-0.887
C12	2.549	-1.135	0.000
H13	-2.692	0.042	0.000
H14	-3.071	1.548	0.887
H15	-3.071	1.548	-0.887
C16	-2.549	1.135	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.1010	2.3569	2.1067	3.8569	3.4820	5.5667	4.6302	4.4881	5.8409	5.8409	5.1152	3.1391	2.5702	2.5702	2.2141
C2	1.1010		2.0991	1.3628	2.7725	2.5234	4.6302	3.7833	4.1053	5.2623	5.2623	4.5221	2.1922	2.1663	2.1663	1.5103
H3	2.3569	2.0991		1.0991	3.1421	2.1902	3.8569	2.7725	2.1311	3.5860	3.5860	2.8361	3.8597	4.1599	4.1599	3.5308
C4	2.1067	1.3628	1.0991		2.1902	1.4619	3.4820	2.5234	2.8012	3.9257	3.9257	3.1593	2.7793	3.2993	3.2993	2.5809
H5	3.8569	2.7725	3.1421	2.1902		1.0991	2.3569	2.0991	3.8597	4.1599	4.1599	3.5308	2.1311	3.5860	3.5860	2.8361
C6	3.4820	2.5234	2.1902	1.4619	1.0991		2.1067	1.3628	2.7793	3.2993	3.2993	2.5809	2.8012	3.9257	3.9257	3.1592
H7	5.5667	4.6302	3.8569	3.4820	2.3569	2.1067		1.1010	3.1391	2.5702	2.5702	2.2141	4.4881	5.8409	5.8409	5.1152
C8	4.6302	3.7833	2.7725	2.5234	2.0991	1.3628	1.1010		2.1922	2.1663	2.1663	1.5103	4.1053	5.2623	5.2623	4.5221
H9	4.4881	4.1053	2.1311	2.8012	3.8597	2.7793	3.1391	2.1922		1.7885	1.7885	1.1029	5.3856	6.0442	6.0442	5.3721
H10	5.8409	5.2623	3.5860	3.9257	4.1599	3.2993	2.5702	2.1663	1.7885		1.7747	1.1090	6.0441	6.8780	7.1032	6.2906
H11	5.8409	5.2623	3.5860	3.9257	4.1599	3.2993	2.5702	2.1663	1.7885	1.7747		1.1090	6.0441	7.1032	6.8780	6.2906
C12	5.1152	4.5221	2.8361	3.1593	3.5308	2.5809	2.2141	1.5103	1.1029	1.1090	1.1090		5.3721	6.2906	6.2906	5.5810
H13	3.1391	2.1922	3.8597	2.7793	2.1311	2.8012	4.4881	4.1053	5.3856	6.0441	6.0441	5.3721		1.7885	1.7885	1.1029
H14	2.5702	2.1663	4.1599	3.2993	3.5860	3.9257	5.8409	5.2623	6.0442	6.8780	7.1032	6.2906	1.7885		1.7747	1.1090
H15	2.5702	2.1663	4.1599	3.2993	3.5860	3.9257	5.8409	5.2623	6.0442	7.1032	6.8780	6.2906	1.7885	1.7747		1.1090
C16	2.2141	1.5103	3.5308	2.5809	2.8361	3.1592	5.1152	4.5221	5.3721	6.2906	6.2906	5.5810	1.1029	1.1090	1.1090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.141	H1	C2	C16	115.064
C2	C4	H3	116.584	C2	C4	C6	126.560
C2	C16	H13	113.118	C2	C16	H14	110.663
C2	C16	H15	110.663	H3	C4	C6	116.856
C4	C2	C16	127.795	C4	C6	H5	116.856
C4	C6	C8	126.560	H5	C6	C8	116.584
C6	C8	H7	117.141	C6	C8	C12	127.795
H7	C8	C12	115.064	C8	C12	H9	113.118
C8	C12	H10	110.662	C8	C12	H11	110.662
H9	C12	H10	107.914	H9	C12	H11	107.914
H10	C12	H11	106.283	H13	C16	H14	107.913
H13	C16	H15	107.913	H14	C16	H15	106.282

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

using model chemistry: BLYP/aug-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	H	-0.923
2	C	0.340
3	H	-1.132
4	C	1.983
5	H	-1.132
6	C	1.983
7	H	-0.923
8	C	0.340
9	H	-0.512
10	H	-0.181
11	H	-0.181
12	C	0.607
13	H	-0.512
14	H	-0.181
15	H	-0.181
16	C	0.607

	x	y	z
x	17.033	-4.685	0.000
y	-4.685	14.488	0.000
z	0.000	0.000	8.663

<r²>	252.265
(<r²>)^1/2	15.883

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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