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	hartrees
Energy at 0K	-233.020410
Energy at 298.15K	-233.030174
Nuclear repulsion energy	213.307372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3049	46.96
2	A'	3340	3042	0.00
3	A'	3300	3005	0.00
4	A'	3297	3002	42.14
5	A'	3271	2979	24.17
6	A'	3268	2976	0.00
7	A'	3162	2880	0.00
8	A'	3162	2879	92.99
9	A'	1883	1715	0.00
10	A'	1809	1648	15.47
11	A'	1590	1448	0.00
12	A'	1584	1443	17.39
13	A'	1577	1436	0.00
14	A'	1532	1395	3.38
15	A'	1514	1379	0.00
16	A'	1472	1341	13.71
17	A'	1395	1270	0.00
18	A'	1358	1236	0.98
19	A'	1253	1141	0.00
20	A'	1164	1060	0.57
21	A'	1066	971	0.00
22	A'	980	892	27.91
23	A'	966	879	0.00
24	A'	673	613	0.00
25	A'	555	505	17.78
26	A'	287	261	0.00
27	A'	199	181	0.24
28	A"	3209	2922	58.46
29	A"	3209	2922	0.25
30	A"	1576	1435	0.00
31	A"	1576	1435	11.85
32	A"	1152	1049	5.22
33	A"	1152	1049	0.00
34	A"	1108	1009	4.00
35	A"	1085	988	0.00
36	A"	878	799	0.00
37	A"	757	689	73.80
38	A"	510	464	0.00
39	A"	348	317	0.20
40	A"	122	111	0.00
41	A"	111	101	0.73
42	A"	60	54	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	0.892	-2.596	0.000
C2	1.072	-1.527	0.000
H3	-0.965	-1.222	0.000
C4	0.000	-0.735	0.000
H5	0.965	1.222	0.000
C6	0.000	0.735	0.000
H7	-0.891	2.596	0.000
C8	-1.072	1.527	0.000
H9	-2.677	0.060	0.000
H10	-3.025	1.548	0.878
H11	-3.025	1.548	-0.878
C12	-2.524	1.135	0.000
H13	2.677	-0.059	0.000
H14	3.025	-1.548	0.878
H15	3.025	-1.548	-0.878
C16	2.524	-1.135	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0842	2.3091	2.0632	3.8186	3.4480	5.4891	4.5663	4.4478	5.7689	5.7689	5.0581	3.1016	2.5336	2.5336	2.1904
C2	1.0842		2.0594	1.3328	2.7510	2.5030	4.5662	3.7312	4.0707	5.1972	5.1972	4.4740	2.1743	2.1411	2.1411	1.5036
H3	2.3091	2.0594		1.0806	3.1140	2.1820	3.8186	2.7510	2.1388	3.5624	3.5624	2.8264	3.8225	4.0978	4.0978	3.4896
C4	2.0632	1.3328	1.0806		2.1820	1.4701	3.4480	2.5030	2.7923	3.8902	3.8902	3.1413	2.7607	3.2529	3.2529	2.5554
H5	3.8186	2.7510	3.1140	2.1820		1.0806	2.3091	2.0594	3.8225	4.0978	4.0978	3.4896	2.1387	3.5623	3.5623	2.8263
C6	3.4480	2.5030	2.1820	1.4701	1.0806		2.0632	1.3328	2.7607	3.2529	3.2529	2.5554	2.7922	3.8901	3.8901	3.1412
H7	5.4891	4.5662	3.8186	3.4480	2.3091	2.0632		1.0842	3.1016	2.5336	2.5336	2.1904	4.4478	5.7689	5.7689	5.0581
C8	4.5663	3.7312	2.7510	2.5030	2.0594	1.3328	1.0842		2.1743	2.1411	2.1411	1.5036	4.0707	5.1972	5.1972	4.4740
H9	4.4478	4.0707	2.1388	2.7923	3.8225	2.7607	3.1016	2.1743		1.7632	1.7632	1.0865	5.3549	5.9886	5.9886	5.3361
H10	5.7689	5.1972	3.5624	3.8902	4.0978	3.2529	2.5336	2.1411	1.7632		1.7566	1.0922	5.9885	6.7957	7.0191	6.2256
H11	5.7689	5.1972	3.5624	3.8902	4.0978	3.2529	2.5336	2.1411	1.7632	1.7566		1.0922	5.9885	7.0191	6.7957	6.2256
C12	5.0581	4.4740	2.8264	3.1413	3.4896	2.5554	2.1904	1.5036	1.0865	1.0922	1.0922		5.3361	6.2256	6.2256	5.5348
H13	3.1016	2.1743	3.8225	2.7607	2.1387	2.7922	4.4478	4.0707	5.3549	5.9885	5.9885	5.3361		1.7632	1.7632	1.0865
H14	2.5336	2.1411	4.0978	3.2529	3.5623	3.8901	5.7689	5.1972	5.9886	6.7957	7.0191	6.2256	1.7632		1.7566	1.0922
H15	2.5336	2.1411	4.0978	3.2529	3.5623	3.8901	5.7689	5.1972	5.9886	7.0191	6.7957	6.2256	1.7632	1.7566		1.0922
C16	2.1904	1.5036	3.4896	2.5554	2.8263	3.1412	5.0581	4.4740	5.3361	6.2256	6.2256	5.5348	1.0865	1.0922	1.0922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	116.850	H1	C2	C16	114.688
C2	C4	H3	116.764	C2	C4	C6	126.441
C2	C16	H13	113.187	C2	C16	H14	110.133
C2	C16	H15	110.133	H3	C4	C6	116.794
C4	C2	C16	128.463	C4	C6	H5	116.794
C4	C6	C8	126.442	H5	C6	C8	116.764
C6	C8	H7	116.849	C6	C8	C12	128.463
H7	C8	C12	114.687	C8	C12	H9	113.188
C8	C12	H10	110.133	C8	C12	H11	110.133
H9	C12	H10	108.054	H9	C12	H11	108.054
H10	C12	H11	107.063	H13	C16	H14	108.054
H13	C16	H15	108.054	H14	C16	H15	107.063

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

using model chemistry: HF/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	-0.487
2	C	-0.186
3	H	-0.630
4	C	0.963
5	H	-0.630
6	C	0.963
7	H	-0.487
8	C	-0.186
9	H	-0.172
10	H	0.100
11	H	0.100
12	C	0.311
13	H	-0.172
14	H	0.100
15	H	0.100
16	C	0.311

<r²>	247.428
(<r²>)^1/2	15.730

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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