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	hartrees
Energy at 0K	-234.336909
Energy at 298.15K	-234.346129
Nuclear repulsion energy	212.280514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3057	84.32
2	A'	3082	3050	0.00
3	A'	3067	3035	0.00
4	A'	3063	3031	35.26
5	A'	3051	3019	5.90
6	A'	3044	3013	0.00
7	A'	2954	2923	0.00
8	A'	2954	2923	73.96
9	A'	1666	1649	0.00
10	A'	1625	1608	14.96
11	A'	1460	1444	0.00
12	A'	1454	1439	29.60
13	A'	1434	1419	0.00
14	A'	1385	1370	13.72
15	A'	1372	1357	0.00
16	A'	1337	1323	5.82
17	A'	1272	1259	0.00
18	A'	1238	1225	0.63
19	A'	1146	1134	0.00
20	A'	1062	1051	0.32
21	A'	990	980	0.00
22	A'	913	903	43.77
23	A'	906	896	0.00
24	A'	625	618	0.00
25	A'	509	504	17.08
26	A'	262	259	0.00
27	A'	175	173	0.17
28	A"	2995	2964	46.31
29	A"	2995	2964	0.00
30	A"	1449	1434	0.00
31	A"	1449	1434	18.03
32	A"	1020	1009	0.00
33	A"	1019	1009	0.96
34	A"	967	957	0.65
35	A"	929	920	0.00
36	A"	775	767	0.00
37	A"	676	669	71.48
38	A"	450	446	0.00
39	A"	305	302	0.05
40	A"	117	116	0.00
41	A"	108	107	0.75
42	A"	61	60	0.66

Atom	x (Å)	y (Å)	z (Å)
H1	1.569	2.281	0.000
C2	0.590	1.786	0.000
H3	1.562	-0.063	0.000
C4	0.584	0.431	0.000
H5	-1.562	0.063	0.000
C6	-0.584	-0.431	0.000
H7	-1.569	-2.281	0.000
C8	-0.590	-1.786	0.000
H9	1.555	-2.186	0.000
H10	0.570	-3.374	0.882
H11	0.570	-3.374	-0.882
C12	0.590	-2.710	0.000
H13	-1.555	2.186	0.000
H14	-0.570	3.374	0.882
H15	-0.570	3.374	-0.882
C16	-0.590	2.710	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0972	2.3440	2.0958	3.8368	3.4624	5.5366	4.6039	4.4672	5.8100	5.8100	5.0859	3.1255	2.5587	2.5587	2.2005
C2	1.0972		2.0887	1.3546	2.7564	2.5081	4.6039	3.7609	4.0874	5.2346	5.2346	4.4954	2.1822	2.1556	2.1556	1.4983
H3	2.3440	2.0887		1.0959	3.1267	2.1773	3.8368	2.7564	2.1232	3.5673	3.5673	2.8198	3.8441	4.1398	4.1398	3.5097
C4	2.0958	1.3546	1.0959		2.1773	1.4514	3.4624	2.5081	2.7917	3.9061	3.9061	3.1408	2.7671	3.2820	3.2820	2.5632
H5	3.8368	2.7564	3.1267	2.1773		1.0959	2.3440	2.0887	3.8441	4.1398	4.1398	3.5097	2.1232	3.5673	3.5673	2.8198
C6	3.4624	2.5081	2.1773	1.4514	1.0959		2.0958	1.3546	2.7671	3.2820	3.2820	2.5632	2.7917	3.9061	3.9061	3.1408
H7	5.5366	4.6039	3.8368	3.4624	2.3440	2.0958		1.0972	3.1255	2.5587	2.5587	2.2005	4.4672	5.8100	5.8100	5.0859
C8	4.6039	3.7609	2.7564	2.5081	2.0887	1.3546	1.0972		2.1822	2.1556	2.1556	1.4983	4.0874	5.2346	5.2346	4.4954
H9	4.4672	4.0874	2.1232	2.7917	3.8441	2.7671	3.1255	2.1822		1.7776	1.7776	1.0986	5.3660	6.0177	6.0177	5.3452
H10	5.8100	5.2346	3.5673	3.9061	4.1398	3.2820	2.5587	2.1556	1.7776		1.7637	1.1043	6.0177	6.8440	7.0676	6.2560
H11	5.8100	5.2346	3.5673	3.9061	4.1398	3.2820	2.5587	2.1556	1.7776	1.7637		1.1043	6.0177	7.0676	6.8440	6.2560
C12	5.0859	4.4954	2.8198	3.1408	3.5097	2.5632	2.2005	1.4983	1.0986	1.1043	1.1043		5.3452	6.2560	6.2560	5.5464
H13	3.1255	2.1822	3.8441	2.7671	2.1232	2.7917	4.4672	4.0874	5.3660	6.0177	6.0177	5.3452		1.7776	1.7776	1.0986
H14	2.5587	2.1556	4.1398	3.2820	3.5673	3.9061	5.8100	5.2346	6.0177	6.8440	7.0676	6.2560	1.7776		1.7637	1.1043
H15	2.5587	2.1556	4.1398	3.2820	3.5673	3.9061	5.8100	5.2346	6.0177	7.0676	6.8440	6.2560	1.7776	1.7637		1.1043
C16	2.2005	1.4983	3.5097	2.5632	2.8198	3.1408	5.0859	4.4954	5.3452	6.2560	6.2560	5.5464	1.0986	1.1043	1.1043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.089	H1	C2	C16	115.074
C2	C4	H3	116.546	C2	C4	C6	126.683
C2	C16	H13	113.450	C2	C16	H14	110.927
C2	C16	H15	110.927	H3	C4	C6	116.771
C4	C2	C16	127.837	C4	C6	H5	116.771
C4	C6	C8	126.683	H5	C6	C8	116.546
C6	C8	H7	117.089	C6	C8	C12	127.837
H7	C8	C12	115.074	C8	C12	H9	113.450
C8	C12	H10	110.927	C8	C12	H11	110.927
H9	C12	H10	107.599	H9	C12	H11	107.599
H10	C12	H11	105.983	H13	C16	H14	107.599
H13	C16	H15	107.599	H14	C16	H15	105.983

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	H	0.185
2	C	-0.180
3	H	0.181
4	C	-0.187
5	H	0.181
6	C	-0.187
7	H	0.185
8	C	-0.180
9	H	0.222
10	H	0.227
11	H	0.227
12	C	-0.675
13	H	0.222
14	H	0.227
15	H	0.227
16	C	-0.675

	x	y	z
x	9.346	0.225	0.000
y	0.225	18.821	0.000
z	0.000	0.000	6.252

<r²>	249.030
(<r²>)^1/2	15.781

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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