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	hartrees
Energy at 0K	-234.559405
Energy at 298.15K	-234.568649
HF Energy	-234.559405
Nuclear repulsion energy	213.112454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3067	70.73
2	A'	3103	3060	0.00
3	A'	3084	3041	0.00
4	A'	3082	3039	38.04
5	A'	3066	3023	7.34
6	A'	3062	3019	0.00
7	A'	2963	2922	0.00
8	A'	2963	2922	81.97
9	A'	1663	1640	0.00
10	A'	1625	1602	15.25
11	A'	1462	1442	0.00
12	A'	1457	1436	23.90
13	A'	1442	1421	0.00
14	A'	1391	1371	8.29
15	A'	1379	1359	0.00
16	A'	1350	1332	7.02
17	A'	1276	1259	0.00
18	A'	1246	1228	0.40
19	A'	1154	1138	0.00
20	A'	1064	1049	0.58
21	A'	992	979	0.00
22	A'	909	896	42.40
23	A'	899	887	0.00
24	A'	630	621	0.00
25	A'	518	511	15.55
26	A'	268	264	0.00
27	A'	181	178	0.13
28	A"	3001	2959	46.06
29	A"	3001	2959	0.00
30	A"	1451	1431	0.00
31	A"	1451	1431	10.62
32	A"	1031	1017	0.00
33	A"	1031	1016	2.23
34	A"	990	976	1.26
35	A"	955	941	0.00
36	A"	786	775	0.00
37	A"	686	676	57.14
38	A"	457	451	0.00
39	A"	306	302	0.05
40	A"	103	102	0.00
41	A"	93	92	0.66
42	A"	51	50	0.54

Atom	x (Å)	y (Å)	z (Å)
H1	-0.311	-2.739	0.000
C2	0.314	-1.846	0.000
H3	-1.402	-0.672	0.000
C4	-0.314	-0.653	0.000
H5	1.402	0.672	0.000
C6	0.314	0.653	0.000
H7	0.311	2.739	0.000
C8	-0.314	1.846	0.000
H9	-2.385	1.189	0.000
H10	-2.079	2.695	0.879
H11	-2.079	2.695	-0.879
C12	-1.789	2.104	0.000
H13	2.385	-1.189	0.000
H14	2.079	-2.695	0.879
H15	2.079	-2.695	-0.879
C16	1.789	-2.104	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0898	2.3371	2.0861	3.8171	3.4491	5.5132	4.5853	4.4419	5.7820	5.7820	5.0637	3.1099	2.5471	2.5471	2.1942
C2	1.0898		2.0793	1.3486	2.7434	2.4992	4.5853	3.7456	4.0618	5.2084	5.2084	4.4755	2.1728	2.1469	2.1469	1.4976
H3	2.3371	2.0793		1.0880	3.1096	2.1682	3.8171	2.7434	2.1048	3.5456	3.5456	2.8032	3.8221	4.1213	4.1213	3.4979
C4	2.0861	1.3486	1.0880		2.1682	1.4491	3.4491	2.4992	2.7715	3.8857	3.8857	3.1269	2.7520	3.2669	3.2669	2.5556
H5	3.8171	2.7434	3.1096	2.1682		1.0880	2.3371	2.0793	3.8221	4.1213	4.1213	3.4979	2.1048	3.5456	3.5456	2.8032
C6	3.4491	2.4992	2.1682	1.4491	1.0880		2.0861	1.3486	2.7520	3.2669	3.2669	2.5556	2.7715	3.8857	3.8857	3.1269
H7	5.5132	4.5853	3.8171	3.4491	2.3371	2.0861		1.0898	3.1099	2.5471	2.5471	2.1942	4.4419	5.7820	5.7820	5.0637
C8	4.5853	3.7456	2.7434	2.4992	2.0793	1.3486	1.0898		2.1728	2.1469	2.1469	1.4976	4.0618	5.2084	5.2084	4.4755
H9	4.4419	4.0618	2.1048	2.7715	3.8221	2.7520	3.1099	2.1728		1.7706	1.7706	1.0920	5.3300	5.9825	5.9825	5.3170
H10	5.7820	5.2084	3.5456	3.8857	4.1213	3.2669	2.5471	2.1469	1.7706		1.7576	1.0982	5.9825	6.8084	7.0316	6.2269
H11	5.7820	5.2084	3.5456	3.8857	4.1213	3.2669	2.5471	2.1469	1.7706	1.7576		1.0982	5.9825	7.0316	6.8084	6.2269
C12	5.0637	4.4755	2.8032	3.1269	3.4979	2.5556	2.1942	1.4976	1.0920	1.0982	1.0982		5.3170	6.2269	6.2269	5.5242
H13	3.1099	2.1728	3.8221	2.7520	2.1048	2.7715	4.4419	4.0618	5.3300	5.9825	5.9825	5.3170		1.7706	1.7706	1.0920
H14	2.5471	2.1469	4.1213	3.2669	3.5456	3.8857	5.7820	5.2084	5.9825	6.8084	7.0316	6.2269	1.7706		1.7576	1.0982
H15	2.5471	2.1469	4.1213	3.2669	3.5456	3.8857	5.7820	5.2084	5.9825	7.0316	6.8084	6.2269	1.7706	1.7576		1.0982
C16	2.1942	1.4976	3.4979	2.5556	2.8032	3.1269	5.0637	4.4755	5.3170	6.2269	6.2269	5.5242	1.0920	1.0982	1.0982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.200	H1	C2	C16	115.055
C2	C4	H3	116.789	C2	C4	C6	126.489
C2	C16	H13	113.085	C2	C16	H14	110.625
C2	C16	H15	110.625	H3	C4	C6	116.722
C4	C2	C16	127.746	C4	C6	H5	116.722
C4	C6	C8	126.489	H5	C6	C8	116.789
C6	C8	H7	117.200	C6	C8	C12	127.746
H7	C8	C12	115.055	C8	C12	H9	113.084
C8	C12	H10	110.625	C8	C12	H11	110.625
H9	C12	H10	107.887	H9	C12	H11	107.887
H10	C12	H11	106.457	H13	C16	H14	107.887
H13	C16	H15	107.887	H14	C16	H15	106.457

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

using model chemistry: B97D3/cc-pVTZ

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	0.092
2	C	-0.115
3	H	0.095
4	C	-0.090
5	H	0.095
6	C	-0.090
7	H	0.092
8	C	-0.115
9	H	0.085
10	H	0.091
11	H	0.091
12	C	-0.249
13	H	0.085
14	H	0.091
15	H	0.091
16	C	-0.249

	x	y	z
x	11.845	-3.816	0.000
y	-3.816	17.399	0.000
z	0.000	0.000	7.103

<r²>	247.045
(<r²>)^1/2	15.718

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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