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	hartrees
Energy at 0K	-39.816580
Energy at 298.15K	-39.826007
Nuclear repulsion energy	114.660503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3079	137.00
2	A'	3170	3069	0.00
3	A'	3148	3048	0.00
4	A'	3139	3040	59.59
5	A'	3127	3028	3.31
6	A'	3120	3022	0.00
7	A'	3022	2927	0.00
8	A'	3022	2926	113.22
9	A'	1712	1658	0.00
10	A'	1658	1605	10.88
11	A'	1505	1458	0.00
12	A'	1502	1455	29.91
13	A'	1467	1421	0.00
14	A'	1438	1393	16.23
15	A'	1431	1386	0.00
16	A'	1380	1336	3.83
17	A'	1311	1270	0.00
18	A'	1271	1231	1.34
19	A'	1181	1143	0.00
20	A'	1094	1059	1.62
21	A'	1017	985	0.00
22	A'	931	902	38.33
23	A'	917	888	0.00
24	A'	635	614	0.00
25	A'	518	502	19.03
26	A'	273	264	0.00
27	A'	191	185	0.41
28	A"	3078	2981	107.09
29	A"	3078	2981	0.01
30	A"	1499	1452	25.98
31	A"	1499	1452	0.00
32	A"	1068	1034	0.00
33	A"	1067	1033	1.95
34	A"	1043	1010	3.63
35	A"	1020	988	0.00
36	A"	838	811	0.00
37	A"	737	713	135.84
38	A"	458	444	0.00
39	A"	322	311	0.03
40	A"	113	110	0.00
41	A"	108	105	0.91
42	A"	71	69	0.89

Atom	x (Å)	y (Å)	z (Å)
H1	0.955	-2.634	0.000
C2	1.117	-1.548	0.000
H3	-0.977	-1.234	0.000
C4	0.000	-0.740	0.000
H5	0.977	1.234	0.000
C6	0.000	0.740	0.000
H7	-0.955	2.634	0.000
C8	-1.117	1.548	0.000
H9	-2.692	0.011	0.000
H10	-3.105	1.503	0.888
H11	-3.105	1.503	-0.888
C12	-2.578	1.105	0.000
H13	2.692	-0.011	0.000
H14	3.105	-1.503	0.888
H15	3.105	-1.503	-0.888
C16	2.578	-1.105	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0981	2.3857	2.1213	3.8684	3.5064	5.6035	4.6667	4.5054	5.8644	5.8644	5.1439	3.1463	2.5862	2.5862	2.2293
C2	1.0981		2.1167	1.3782	2.7857	2.5455	4.6667	3.8169	4.1153	5.2839	5.2839	4.5479	2.2013	2.1783	2.1783	1.5267
H3	2.3857	2.1167		1.0950	3.1485	2.2028	3.8684	2.7857	2.1197	3.5796	3.5796	2.8346	3.8679	4.1860	4.1860	3.5569
C4	2.1213	1.3782	1.0950		2.2028	1.4797	3.5064	2.5455	2.7950	3.9321	3.9321	3.1697	2.7893	3.3186	3.3186	2.6033
H5	3.8684	2.7857	3.1485	2.2028		1.0950	2.3857	2.1167	3.8679	4.1860	4.1860	3.5569	2.1196	3.5796	3.5796	2.8346
C6	3.5064	2.5455	2.2028	1.4797	1.0950		2.1213	1.3782	2.7893	3.3186	3.3186	2.6033	2.7949	3.9321	3.9321	3.1697
H7	5.6035	4.6667	3.8684	3.5064	2.3857	2.1213		1.0981	3.1463	2.5862	2.5862	2.2293	4.5053	5.8644	5.8644	5.1439
C8	4.6667	3.8169	2.7857	2.5455	2.1167	1.3782	1.0981		2.2013	2.1783	2.1783	1.5267	4.1153	5.2838	5.2838	4.5479
H9	4.5054	4.1153	2.1197	2.7950	3.8679	2.7893	3.1463	2.2013		1.7854	1.7854	1.1003	5.3847	6.0572	6.0572	5.3867
H10	5.8644	5.2839	3.5796	3.9321	4.1860	3.3186	2.5862	2.1783	1.7854		1.7768	1.1073	6.0572	6.8995	7.1246	6.3153
H11	5.8644	5.2839	3.5796	3.9321	4.1860	3.3186	2.5862	2.1783	1.7854	1.7768		1.1073	6.0572	7.1246	6.8995	6.3153
C12	5.1439	4.5479	2.8346	3.1697	3.5569	2.6033	2.2293	1.5267	1.1003	1.1073	1.1073		5.3867	6.3153	6.3153	5.6089
H13	3.1463	2.2013	3.8679	2.7893	2.1196	2.7949	4.5053	4.1153	5.3847	6.0572	6.0572	5.3867		1.7854	1.7854	1.1003
H14	2.5862	2.1783	4.1860	3.3186	3.5796	3.9321	5.8644	5.2838	6.0572	6.8995	7.1246	6.3153	1.7854		1.7768	1.1073
H15	2.5862	2.1783	4.1860	3.3186	3.5796	3.9321	5.8644	5.2838	6.0572	7.1246	6.8995	6.3153	1.7854	1.7768		1.1073
C16	2.2293	1.5267	3.5569	2.6033	2.8346	3.1697	5.1439	4.5479	5.3867	6.3153	6.3153	5.6089	1.1003	1.1073	1.1073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.444	H1	C2	C16	115.306
C2	C4	H3	117.257	C2	C4	C6	125.889
C2	C16	H13	112.845	C2	C16	H14	110.573
C2	C16	H15	110.573	H3	C4	C6	116.855
C4	C2	C16	127.250	C4	C6	H5	116.854
C4	C6	C8	125.889	H5	C6	C8	117.257
C6	C8	H7	117.444	C6	C8	C12	127.250
H7	C8	C12	115.306	C8	C12	H9	112.846
C8	C12	H10	110.573	C8	C12	H11	110.573
H9	C12	H10	107.952	H9	C12	H11	107.952
H10	C12	H11	106.703	H13	C16	H14	107.952
H13	C16	H15	107.952	H14	C16	H15	106.703

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

using model chemistry: B3LYP/CEP-31G

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	0.229
2	C	-0.451
3	H	0.269
4	C	-0.100
5	H	0.269
6	C	-0.100
7	H	0.229
8	C	-0.451
9	H	0.170
10	H	0.144
11	H	0.144
12	C	-0.404
13	H	0.170
14	H	0.144
15	H	0.144
16	C	-0.404

	x	y	z
x	14.426	-4.764	0.000
y	-4.764	11.919	0.000
z	0.000	0.000	5.575

<r²>	205.273
(<r²>)^1/2	14.327

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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