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	hartrees
Energy at 0K	-234.711707
Energy at 298.15K	-234.721174
Nuclear repulsion energy	213.586819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3056	46.35
2	A'	3152	3048	0.00
3	A'	3129	3026	0.00
4	A'	3127	3024	27.90
5	A'	3108	3006	10.29
6	A'	3104	3002	0.00
7	A'	3011	2912	0.00
8	A'	3011	2911	65.63
9	A'	1706	1650	0.00
10	A'	1661	1606	15.62
11	A'	1494	1444	0.00
12	A'	1489	1440	25.18
13	A'	1471	1422	0.00
14	A'	1425	1378	8.80
15	A'	1413	1366	0.00
16	A'	1382	1336	6.79
17	A'	1304	1261	0.00
18	A'	1272	1230	0.34
19	A'	1174	1135	0.00
20	A'	1087	1051	0.63
21	A'	1008	975	0.00
22	A'	925	894	40.41
23	A'	913	883	0.00
24	A'	640	619	0.00
25	A'	527	510	15.45
26	A'	272	263	0.00
27	A'	185	178	0.13
28	A"	3045	2945	0.00
29	A"	3045	2945	34.15
30	A"	1483	1434	0.00
31	A"	1483	1434	12.53
32	A"	1060	1025	0.00
33	A"	1059	1024	2.96
34	A"	1023	989	1.70
35	A"	992	959	0.00
36	A"	810	783	0.00
37	A"	706	683	63.76
38	A"	472	456	0.00
39	A"	320	310	0.13
40	A"	127	123	0.00
41	A"	118	115	0.59
42	A"	65	63	0.71

Atom	x (Å)	y (Å)	z (Å)
H1	-0.899	2.596	0.000
C2	-1.077	1.525	0.000
H3	0.968	1.213	0.000
C4	0.000	0.726	0.000
H5	-0.968	-1.213	0.000
C6	0.000	-0.726	0.000
H7	0.899	-2.596	0.000
C8	1.077	-1.525	0.000
H9	2.666	-0.047	0.000
H10	3.032	-1.533	0.875
H11	3.032	-1.533	-0.875
C12	2.519	-1.125	0.000
H13	-2.666	0.047	0.000
H14	-3.032	1.533	0.875
H15	-3.032	1.533	-0.875
C16	-2.519	1.125	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0855	2.3232	2.0749	3.8094	3.4411	5.4942	4.5702	4.4376	5.7674	5.7674	5.0523	3.1016	2.5394	2.5394	2.1887
C2	1.0855		2.0687	1.3413	2.7402	2.4954	4.5702	3.7342	4.0598	5.1964	5.1964	4.4671	2.1702	2.1422	2.1422	1.4967
H3	2.3232	2.0687		1.0836	3.1034	2.1668	3.8094	2.7402	2.1144	3.5447	3.5447	2.8054	3.8163	4.1072	4.1072	3.4882
C4	2.0749	1.3413	1.0836		2.1668	1.4516	3.4411	2.4954	2.7757	3.8809	3.8809	3.1258	2.7510	3.2575	3.2575	2.5506
H5	3.8094	2.7402	3.1034	2.1668		1.0836	2.3232	2.0687	3.8163	4.1072	4.1072	3.4882	2.1144	3.5447	3.5447	2.8054
C6	3.4411	2.4954	2.1668	1.4516	1.0836		2.0749	1.3413	2.7510	3.2575	3.2575	2.5506	2.7757	3.8809	3.8809	3.1258
H7	5.4942	4.5702	3.8094	3.4411	2.3232	2.0749		1.0855	3.1016	2.5394	2.5394	2.1887	4.4376	5.7674	5.7674	5.0523
C8	4.5702	3.7342	2.7402	2.4954	2.0687	1.3413	1.0855		2.1702	2.1422	2.1422	1.4967	4.0598	5.1964	5.1964	4.4671
H9	4.4376	4.0598	2.1144	2.7757	3.8163	2.7510	3.1016	2.1702		1.7628	1.7628	1.0876	5.3328	5.9775	5.9775	5.3159
H10	5.7674	5.1964	3.5447	3.8809	4.1072	3.2575	2.5394	2.1422	1.7628		1.7510	1.0936	5.9775	6.7950	7.0170	6.2166
H11	5.7674	5.1964	3.5447	3.8809	4.1072	3.2575	2.5394	2.1422	1.7628	1.7510		1.0936	5.9775	7.0170	6.7950	6.2166
C12	5.0523	4.4671	2.8054	3.1258	3.4882	2.5506	2.1887	1.4967	1.0876	1.0936	1.0936		5.3159	6.2166	6.2166	5.5177
H13	3.1016	2.1702	3.8163	2.7510	2.1144	2.7757	4.4376	4.0598	5.3328	5.9775	5.9775	5.3159		1.7628	1.7628	1.0876
H14	2.5394	2.1422	4.1072	3.2575	3.5447	3.8809	5.7674	5.1964	5.9775	6.7950	7.0170	6.2166	1.7628		1.7510	1.0936
H15	2.5394	2.1422	4.1072	3.2575	3.5447	3.8809	5.7674	5.1964	5.9775	7.0170	6.7950	6.2166	1.7628	1.7510		1.0936
C16	2.1887	1.4967	3.4882	2.5506	2.8054	3.1258	5.0523	4.4671	5.3159	6.2166	6.2166	5.5177	1.0876	1.0936	1.0936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.129	H1	C2	C16	114.973
C2	C4	H3	116.706	C2	C4	C6	126.586
C2	C16	H13	113.273	C2	C16	H14	110.619
C2	C16	H15	110.619	H3	C4	C6	116.708
C4	C2	C16	127.898	C4	C6	H5	116.708
C4	C6	C8	126.586	H5	C6	C8	116.706
C6	C8	H7	117.129	C6	C8	C12	127.898
H7	C8	C12	114.973	C8	C12	H9	113.273
C8	C12	H10	110.619	C8	C12	H11	110.619
H9	C12	H10	107.836	H9	C12	H11	107.836
H10	C12	H11	106.364	H13	C16	H14	107.836
H13	C16	H15	107.836	H14	C16	H15	106.364

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.124
2	C	-0.323
3	H	0.117
4	C	0.007
5	H	0.117
6	C	0.007
7	H	0.124
8	C	-0.323
9	H	0.138
10	H	0.149
11	H	0.149
12	C	-0.361
13	H	0.138
14	H	0.149
15	H	0.149
16	C	-0.361

	x	y	z
x	15.766	-4.364	0.000
y	-4.364	13.432	0.000
z	0.000	0.000	8.181

<r²>	246.531
(<r²>)^1/2	15.701

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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