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	hartrees
Energy at 0K	-234.561496
Energy at 298.15K	-234.570803
HF Energy	-234.561496
Nuclear repulsion energy	213.105223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3063	63.93
2	A'	3103	3056	0.00
3	A'	3083	3036	0.00
4	A'	3080	3033	36.43
5	A'	3065	3018	7.02
6	A'	3060	3013	0.00
7	A'	2963	2917	0.00
8	A'	2962	2917	83.38
9	A'	1661	1635	0.00
10	A'	1621	1597	16.96
11	A'	1462	1440	0.00
12	A'	1459	1436	23.70
13	A'	1446	1424	0.00
14	A'	1395	1373	8.69
15	A'	1380	1359	0.00
16	A'	1352	1332	7.29
17	A'	1282	1262	0.00
18	A'	1248	1229	0.20
19	A'	1153	1135	0.00
20	A'	1070	1054	0.68
21	A'	994	979	0.00
22	A'	910	896	43.32
23	A'	901	887	0.00
24	A'	632	622	0.00
25	A'	519	511	14.88
26	A'	278	274	0.00
27	A'	189	186	0.13
28	A"	3000	2955	0.91
29	A"	3000	2955	39.58
30	A"	1450	1428	0.00
31	A"	1450	1427	11.02
32	A"	1031	1016	0.00
33	A"	1031	1015	3.21
34	A"	987	972	1.26
35	A"	953	938	0.00
36	A"	784	772	0.00
37	A"	682	672	61.31
38	A"	454	447	0.00
39	A"	307	302	0.13
40	A"	110	108	0.00
41	A"	101	100	0.54
42	A"	57	56	0.81

Atom	x (Å)	y (Å)	z (Å)
H1	0.907	-2.603	0.000
C2	1.084	-1.527	0.000
H3	-0.971	-1.215	0.000
C4	0.000	-0.724	0.000
H5	0.971	1.215	0.000
C6	0.000	0.724	0.000
H7	-0.907	2.603	0.000
C8	-1.084	1.527	0.000
H9	-2.665	0.037	0.000
H10	-3.042	1.527	0.879
H11	-3.042	1.527	-0.879
C12	-2.525	1.120	0.000
H13	2.665	-0.037	0.000
H14	3.042	-1.527	0.879
H15	3.042	-1.527	-0.879
C16	2.525	-1.120	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0898	2.3358	2.0860	3.8179	3.4487	5.5128	4.5852	4.4419	5.7817	5.7817	5.0635	3.1101	2.5468	2.5468	2.1945
C2	1.0898		2.0790	1.3491	2.7443	2.4993	4.5852	3.7461	4.0625	5.2086	5.2086	4.4759	2.1727	2.1462	2.1462	1.4975
H3	2.3358	2.0790		1.0879	3.1103	2.1687	3.8179	2.7443	2.1061	3.5467	3.5467	2.8043	3.8222	4.1204	4.1204	3.4976
C4	2.0860	1.3491	1.0879		2.1687	1.4490	3.4487	2.4993	2.7717	3.8856	3.8856	3.1269	2.7523	3.2667	3.2667	2.5558
H5	3.8179	2.7443	3.1103	2.1687		1.0879	2.3358	2.0790	3.8222	4.1204	4.1204	3.4976	2.1061	3.5467	3.5467	2.8043
C6	3.4487	2.4993	2.1687	1.4490	1.0879		2.0860	1.3491	2.7523	3.2667	3.2667	2.5558	2.7717	3.8856	3.8856	3.1269
H7	5.5128	4.5852	3.8179	3.4487	2.3358	2.0860		1.0898	3.1101	2.5468	2.5468	2.1945	4.4419	5.7817	5.7817	5.0635
C8	4.5852	3.7461	2.7443	2.4993	2.0790	1.3491	1.0898		2.1727	2.1462	2.1462	1.4975	4.0625	5.2086	5.2086	4.4759
H9	4.4419	4.0625	2.1061	2.7717	3.8222	2.7523	3.1101	2.1727		1.7707	1.7707	1.0919	5.3307	5.9826	5.9826	5.3175
H10	5.7817	5.2086	3.5467	3.8856	4.1204	3.2667	2.5468	2.1462	1.7707		1.7577	1.0981	5.9826	6.8080	7.0313	6.2268
H11	5.7817	5.2086	3.5467	3.8856	4.1204	3.2667	2.5468	2.1462	1.7707	1.7577		1.0981	5.9826	7.0313	6.8080	6.2268
C12	5.0635	4.4759	2.8043	3.1269	3.4976	2.5558	2.1945	1.4975	1.0919	1.0981	1.0981		5.3175	6.2268	6.2268	5.5245
H13	3.1101	2.1727	3.8222	2.7523	2.1061	2.7717	4.4419	4.0625	5.3307	5.9826	5.9826	5.3175		1.7708	1.7708	1.0919
H14	2.5468	2.1462	4.1204	3.2667	3.5467	3.8856	5.7817	5.2086	5.9826	6.8080	7.0313	6.2268	1.7708		1.7577	1.0981
H15	2.5468	2.1462	4.1204	3.2667	3.5467	3.8856	5.7817	5.2086	5.9826	7.0313	6.8080	6.2268	1.7708	1.7577		1.0981
C16	2.1945	1.4975	3.4976	2.5558	2.8043	3.1269	5.0635	4.4759	5.3175	6.2268	6.2268	5.5245	1.0919	1.0981	1.0981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.192	H1	C2	C16	115.126
C2	C4	H3	116.698	C2	C4	C6	126.525
C2	C16	H13	113.161	C2	C16	H14	110.619
C2	C16	H15	110.619	H3	C4	C6	116.777
C4	C2	C16	127.682	C4	C6	H5	116.777
C4	C6	C8	126.525	H5	C6	C8	116.698
C6	C8	H7	117.192	C6	C8	C12	127.682
H7	C8	C12	115.126	C8	C12	H9	113.161
C8	C12	H10	110.619	C8	C12	H11	110.619
H9	C12	H10	107.914	H9	C12	H11	107.914
H10	C12	H11	106.328	H13	C16	H14	107.914
H13	C16	H15	107.914	H14	C16	H15	106.328

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

using model chemistry: B97D3/aug-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	0.090
2	C	-0.329
3	H	0.100
4	C	0.140
5	H	0.100
6	C	0.140
7	H	0.090
8	C	-0.329
9	H	0.248
10	H	0.112
11	H	0.112
12	C	-0.473
13	H	0.248
14	H	0.112
15	H	0.112
16	C	-0.473

	x	y	z
x	16.551	-4.506	0.000
y	-4.506	14.076	0.000
z	0.000	0.000	8.469

<r²>	247.226
(<r²>)^1/2	15.723

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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