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	hartrees
Energy at 0K	-234.490610
Energy at 298.15K	-234.499918
Nuclear repulsion energy	210.826779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3083	71.53
2	A'	3071	3075	0.00
3	A'	3053	3058	0.00
4	A'	3050	3055	38.01
5	A'	3037	3042	3.52
6	A'	3032	3036	0.00
7	A'	2933	2938	0.04
8	A'	2933	2937	80.68
9	A'	1649	1651	0.00
10	A'	1610	1613	15.18
11	A'	1431	1433	0.00
12	A'	1417	1419	18.38
13	A'	1411	1413	0.00
14	A'	1364	1366	4.08
15	A'	1352	1354	0.00
16	A'	1325	1328	11.99
17	A'	1260	1262	0.00
18	A'	1228	1230	0.51
19	A'	1136	1138	0.00
20	A'	1046	1048	0.58
21	A'	979	981	0.00
22	A'	901	903	41.66
23	A'	891	893	0.00
24	A'	623	624	0.00
25	A'	512	513	15.26
26	A'	261	261	0.00
27	A'	175	175	0.16
28	A"	2969	2973	39.37
29	A"	2969	2973	6.62
30	A"	1410	1412	0.00
31	A"	1410	1412	9.81
32	A"	1011	1013	0.00
33	A"	1011	1013	0.57
34	A"	985	986	0.47
35	A"	948	949	0.00
36	A"	788	790	0.00
37	A"	690	691	40.47
38	A"	454	455	0.00
39	A"	312	312	0.03
40	A"	131	131	0.00
41	A"	121	122	0.51
42	A"	69	70	0.71

Atom	x (Å)	y (Å)	z (Å)
H1	-0.904	2.635	0.000
C2	-1.091	1.547	0.000
H3	0.986	1.223	0.000
C4	0.000	0.731	0.000
H5	-0.986	-1.223	0.000
C6	-0.000	-0.731	0.000
H7	0.904	-2.635	0.000
C8	1.091	-1.547	0.000
H9	2.705	-0.055	0.000
H10	3.071	-1.570	0.888
H11	3.071	-1.570	-0.888
C12	2.547	-1.150	0.000
H13	-2.705	0.055	0.000
H14	-3.071	1.570	0.888
H15	-3.071	1.570	-0.888
C16	-2.547	1.150	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.1038	2.3590	2.1079	3.8584	3.4846	5.5710	4.6330	4.5015	5.8534	5.8534	5.1220	3.1462	2.5728	2.5728	2.2145
C2	1.1038		2.1018	1.3624	2.7716	2.5252	4.6330	3.7856	4.1204	5.2744	5.2744	4.5286	2.1980	2.1701	2.1701	1.5094
H3	2.3590	2.1018		1.1020	3.1415	2.1880	3.8584	2.7716	2.1424	3.5961	3.5961	2.8404	3.8714	4.1672	4.1672	3.5337
C4	2.1079	1.3624	1.1020		2.1880	1.4611	3.4846	2.5252	2.8172	3.9381	3.9381	3.1662	2.7882	3.3049	3.3049	2.5814
H5	3.8584	2.7716	3.1415	2.1880		1.1020	2.3590	2.1018	3.8714	4.1672	4.1672	3.5337	2.1425	3.5961	3.5961	2.8405
C6	3.4846	2.5252	2.1880	1.4611	1.1020		2.1079	1.3624	2.7883	3.3049	3.3049	2.5814	2.8172	3.9381	3.9381	3.1662
H7	5.5710	4.6330	3.8584	3.4846	2.3590	2.1079		1.1038	3.1462	2.5727	2.5727	2.2145	4.5015	5.8534	5.8534	5.1220
C8	4.6330	3.7856	2.7716	2.5252	2.1018	1.3624	1.1038		2.1980	2.1701	2.1701	1.5094	4.1204	5.2744	5.2744	4.5286
H9	4.5015	4.1204	2.1424	2.8172	3.8714	2.7883	3.1462	2.1980		1.7928	1.7928	1.1061	5.4117	6.0657	6.0657	5.3889
H10	5.8534	5.2744	3.5961	3.9381	4.1672	3.3049	2.5727	2.1701	1.7928		1.7755	1.1128	6.0657	6.8974	7.1222	6.3044
H11	5.8534	5.2744	3.5961	3.9381	4.1672	3.3049	2.5727	2.1701	1.7928	1.7755		1.1128	6.0657	7.1222	6.8974	6.3044
C12	5.1220	4.5286	2.8404	3.1662	3.5337	2.5814	2.2145	1.5094	1.1061	1.1128	1.1128		5.3889	6.3044	6.3044	5.5894
H13	3.1462	2.1980	3.8714	2.7882	2.1425	2.8172	4.5015	4.1204	5.4117	6.0657	6.0657	5.3889		1.7928	1.7928	1.1061
H14	2.5728	2.1701	4.1672	3.3049	3.5961	3.9381	5.8534	5.2744	6.0657	6.8974	7.1222	6.3044	1.7928		1.7755	1.1128
H15	2.5728	2.1701	4.1672	3.3049	3.5961	3.9381	5.8534	5.2744	6.0657	7.1222	6.8974	6.3044	1.7928	1.7755		1.1128
C16	2.2145	1.5094	3.5337	2.5814	2.8405	3.1662	5.1220	4.5286	5.3889	6.3044	6.3044	5.5894	1.1061	1.1128	1.1128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.063	H1	C2	C16	114.987
C2	C4	H3	116.657	C2	C4	C6	126.813
C2	C16	H13	113.462	C2	C16	H14	110.804
C2	C16	H15	110.804	H3	C4	C6	116.530
C4	C2	C16	127.950	C4	C6	H5	116.530
C4	C6	C8	126.813	H5	C6	C8	116.657
C6	C8	H7	117.063	C6	C8	C12	127.951
H7	C8	C12	114.986	C8	C12	H9	113.462
C8	C12	H10	110.803	C8	C12	H11	110.803
H9	C12	H10	107.792	H9	C12	H11	107.792
H10	C12	H11	105.838	H13	C16	H14	107.791
H13	C16	H15	107.791	H14	C16	H15	105.837

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

using model chemistry: BLYP/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	-0.042
2	C	-0.054
3	H	-0.060
4	C	0.041
5	H	-0.060
6	C	0.041
7	H	-0.042
8	C	-0.054
9	H	0.013
10	H	0.022
11	H	0.022
12	C	0.059
13	H	0.013
14	H	0.022
15	H	0.022
16	C	0.059

	x	y	z
x	15.399	-4.603	0.000
y	-4.603	13.058	0.000
z	0.000	0.000	5.921

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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