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	hartrees
Energy at 0K	-234.592552
Energy at 298.15K	-234.602007
Nuclear repulsion energy	211.432449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3067	115.73
2	A'	3181	3058	0.00
3	A'	3161	3038	0.00
4	A'	3154	3032	40.64
5	A'	3145	3023	3.17
6	A'	3138	3016	0.00
7	A'	3028	2911	0.01
8	A'	3028	2910	81.76
9	A'	1721	1654	0.00
10	A'	1666	1602	12.07
11	A'	1517	1458	0.00
12	A'	1514	1456	34.53
13	A'	1474	1417	0.00
14	A'	1448	1392	27.23
15	A'	1442	1386	0.00
16	A'	1394	1340	1.49
17	A'	1324	1273	0.00
18	A'	1286	1236	1.84
19	A'	1185	1139	0.00
20	A'	1103	1060	1.79
21	A'	1026	986	0.00
22	A'	939	902	41.03
23	A'	920	884	0.00
24	A'	643	618	0.00
25	A'	529	508	18.37
26	A'	274	263	0.00
27	A'	189	181	0.33
28	A"	3089	2969	65.97
29	A"	3089	2969	0.92
30	A"	1512	1454	26.20
31	A"	1512	1453	0.00
32	A"	1079	1037	0.00
33	A"	1077	1035	0.31
34	A"	1037	997	0.76
35	A"	1013	974	0.00
36	A"	830	798	0.00
37	A"	726	698	111.30
38	A"	475	457	0.00
39	A"	324	311	0.03
40	A"	116	112	0.00
41	A"	110	106	1.00
42	A"	67	65	0.81

Atom	x (Å)	y (Å)	z (Å)
H1	0.925	-2.620	0.000
C2	1.095	-1.541	0.000
H3	-0.975	-1.221	0.000
C4	0.000	-0.733	0.000
H5	0.975	1.221	0.000
C6	0.000	0.733	0.000
H7	-0.925	2.620	0.000
C8	-1.095	1.541	0.000
H9	-2.684	0.041	0.000
H10	-3.067	1.532	0.883
H11	-3.067	1.532	-0.883
C12	-2.550	1.127	0.000
H13	2.684	-0.041	0.000
H14	3.067	-1.532	0.883
H15	3.067	-1.532	-0.883
C16	2.550	-1.127	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0922	2.3596	2.1013	3.8409	3.4781	5.5566	4.6254	4.4836	5.8263	5.8263	5.1099	3.1216	2.5598	2.5598	2.2066
C2	1.0922		2.0950	1.3610	2.7643	2.5241	4.6254	3.7812	4.0969	5.2481	5.2481	4.5170	2.1849	2.1603	2.1603	1.5123
H3	2.3596	2.0950		1.0904	3.1247	2.1834	3.8409	2.7644	2.1240	3.5676	3.5676	2.8267	3.8444	4.1490	4.1490	3.5261
C4	2.1013	1.3610	1.0904		2.1834	1.4659	3.4781	2.5241	2.7933	3.9131	3.9131	3.1560	2.7715	3.2897	3.2897	2.5799
H5	3.8409	2.7643	3.1247	2.1834		1.0904	2.3596	2.0950	3.8444	4.1490	4.1490	3.5261	2.1240	3.5676	3.5676	2.8267
C6	3.4781	2.5241	2.1834	1.4659	1.0904		2.1013	1.3610	2.7715	3.2897	3.2897	2.5799	2.7933	3.9131	3.9131	3.1560
H7	5.5566	4.6254	3.8409	3.4781	2.3596	2.1013		1.0922	3.1216	2.5598	2.5598	2.2066	4.4836	5.8263	5.8263	5.1099
C8	4.6254	3.7812	2.7644	2.5241	2.0950	1.3610	1.0922		2.1849	2.1603	2.1603	1.5123	4.0969	5.2481	5.2481	4.5170
H9	4.4836	4.0969	2.1240	2.7933	3.8444	2.7715	3.1216	2.1849		1.7739	1.7739	1.0942	5.3683	6.0268	6.0268	5.3623
H10	5.8263	5.2481	3.5676	3.9131	4.1490	3.2897	2.5598	2.1603	1.7739		1.7654	1.1001	6.0268	6.8559	7.0796	6.2763
H11	5.8263	5.2481	3.5676	3.9131	4.1490	3.2897	2.5598	2.1603	1.7739	1.7654		1.1001	6.0268	7.0796	6.8559	6.2763
C12	5.1099	4.5170	2.8267	3.1560	3.5261	2.5799	2.2066	1.5123	1.0942	1.1001	1.1001		5.3622	6.2763	6.2763	5.5752
H13	3.1216	2.1849	3.8444	2.7715	2.1240	2.7933	4.4836	4.0969	5.3683	6.0268	6.0268	5.3622		1.7739	1.7739	1.0942
H14	2.5598	2.1603	4.1490	3.2897	3.5676	3.9131	5.8263	5.2481	6.0268	6.8559	7.0796	6.2763	1.7739		1.7654	1.1001
H15	2.5598	2.1603	4.1490	3.2897	3.5676	3.9131	5.8263	5.2481	6.0268	7.0796	6.8559	6.2763	1.7739	1.7654		1.1001
C16	2.2066	1.5123	3.5261	2.5799	2.8267	3.1560	5.1099	4.5170	5.3623	6.2763	6.2763	5.5752	1.0942	1.1001	1.1001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.449	H1	C2	C16	114.870
C2	C4	H3	117.006	C2	C4	C6	126.431
C2	C16	H13	112.937	C2	C16	H14	110.581
C2	C16	H15	110.581	H3	C4	C6	116.563
C4	C2	C16	127.681	C4	C6	H5	116.563
C4	C6	C8	126.431	H5	C6	C8	117.006
C6	C8	H7	117.449	C6	C8	C12	127.681
H7	C8	C12	114.870	C8	C12	H9	112.937
C8	C12	H10	110.581	C8	C12	H11	110.581
H9	C12	H10	107.889	H9	C12	H11	107.889
H10	C12	H11	106.716	H13	C16	H14	107.888
H13	C16	H15	107.888	H14	C16	H15	106.716

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

using model chemistry: B3LYP/LANL2DZ

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	0.189
2	C	-0.150
3	H	0.198
4	C	-0.182
5	H	0.198
6	C	-0.182
7	H	0.189
8	C	-0.150
9	H	0.213
10	H	0.211
11	H	0.211
12	C	-0.691
13	H	0.213
14	H	0.211
15	H	0.211
16	C	-0.691

	x	y	z
x	13.703	-4.548	0.000
y	-4.548	11.721	0.000
z	0.000	0.000	5.567

<r²>	250.347
(<r²>)^1/2	15.822

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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