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	hartrees
Energy at 0K	-234.320816
Energy at 298.15K	-234.330236
HF Energy	-234.065028
Nuclear repulsion energy	212.952170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3048	70.94
2	A'	3204	3041	0.00
3	A'	3186	3024	0.00
4	A'	3180	3018	36.49
5	A'	3171	3010	4.71
6	A'	3165	3004	0.00
7	A'	3069	2913	0.03
8	A'	3069	2913	63.42
9	A'	1744	1656	0.00
10	A'	1691	1605	10.33
11	A'	1541	1463	0.00
12	A'	1538	1460	16.21
13	A'	1504	1427	0.00
14	A'	1469	1394	6.73
15	A'	1457	1383	0.00
16	A'	1406	1334	9.30
17	A'	1331	1264	0.00
18	A'	1295	1229	0.47
19	A'	1196	1135	0.00
20	A'	1112	1056	0.82
21	A'	1031	978	0.00
22	A'	947	899	28.22
23	A'	933	885	0.00
24	A'	644	611	0.00
25	A'	527	500	15.56
26	A'	277	263	0.00
27	A'	189	180	0.23
28	A"	3118	2960	45.43
29	A"	3118	2960	0.99
30	A"	1532	1454	0.00
31	A"	1532	1454	11.24
32	A"	1084	1029	0.00
33	A"	1083	1028	0.97
34	A"	1017	965	0.47
35	A"	979	930	0.00
36	A"	812	770	0.00
37	A"	710	674	55.17
38	A"	467	444	0.00
39	A"	313	297	0.00
40	A"	120	114	0.00
41	A"	112	106	0.57
42	A"	59	56	0.34

Atom	x (Å)	y (Å)	z (Å)
H1	-0.974	2.476	0.000
C2	-1.109	1.456	0.000
H3	0.894	1.174	0.000
C4	0.000	0.683	0.000
H5	-0.894	-1.174	0.000
C6	-0.000	-0.683	0.000
H7	0.974	-2.476	0.000
C8	1.109	-1.456	0.000
H9	2.513	0.116	0.000
H10	3.004	-1.329	0.883
H11	3.004	-1.329	-0.883
C12	2.481	-0.969	0.000
H13	-2.513	-0.116	0.000
H14	-3.002	1.331	0.886
H15	-3.002	1.331	-0.886
C16	-2.481	0.969	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0290	2.2771	2.0404	3.6510	3.3059	5.3215	4.4497	4.2100	5.5750	5.5750	4.8790	3.0150	2.4922	2.4922	2.1314
C2	1.0290		2.0230	1.3518	2.6388	2.4095	4.4497	3.6605	3.8615	5.0450	5.0450	4.3323	2.1080	2.0939	2.0939	1.4558
H3	2.2771	2.0230		1.0201	2.9517	2.0612	3.6511	2.6389	1.9334	3.3905	3.3905	2.6666	3.6433	3.9990	3.9990	3.3814
C4	2.0404	1.3518	1.0201		2.0612	1.3662	3.3059	2.4095	2.5758	3.7218	3.7218	2.9807	2.6370	3.1964	3.1964	2.4974
H5	3.6510	2.6388	2.9517	2.0612		1.0201	2.2770	2.0230	3.6431	3.9999	3.9999	3.3813	1.9335	3.3913	3.3913	2.6666
C6	3.3059	2.4095	2.0612	1.3662	1.0201		2.0404	1.3518	2.6368	3.1969	3.1969	2.4973	2.5759	3.7219	3.7219	2.9807
H7	5.3215	4.4497	3.6511	3.3059	2.2770	2.0404		1.0290	3.0150	2.4935	2.4935	2.1314	4.2100	5.5753	5.5753	4.8790
C8	4.4497	3.6605	2.6389	2.4095	2.0230	1.3518	1.0290		2.1079	2.0945	2.0945	1.4558	3.8616	5.0450	5.0450	4.3323
H9	4.2100	3.8615	1.9334	2.5758	3.6431	2.6368	3.0150	2.1079		1.7637	1.7637	1.0860	5.0309	5.7161	5.7161	5.0659
H10	5.5750	5.0450	3.3905	3.7218	3.9999	3.1969	2.4935	2.0945	1.7637		1.7666	1.0877	5.7170	6.5686	6.8026	6.0120
H11	5.5750	5.0450	3.3905	3.7218	3.9999	3.1969	2.4935	2.0945	1.7637	1.7666		1.0877	5.7170	6.8026	6.5686	6.0120
C12	4.8790	4.3323	2.6666	2.9807	3.3813	2.4973	2.1314	1.4558	1.0860	1.0877	1.0877		5.0660	6.0115	6.0115	5.3270
H13	3.0150	2.1080	3.6433	2.6370	1.9335	2.5759	4.2100	3.8616	5.0309	5.7170	5.7170	5.0660		1.7657	1.7657	1.0860
H14	2.4922	2.0939	3.9990	3.1964	3.3913	3.7219	5.5753	5.0450	5.7161	6.5686	6.8026	6.0115	1.7657		1.7710	1.0893
H15	2.4922	2.0939	3.9990	3.1964	3.3913	3.7219	5.5753	5.0450	5.7161	6.8026	6.5686	6.0115	1.7657	1.7710		1.0893
C16	2.1314	1.4558	3.3814	2.4974	2.6666	2.9807	4.8790	4.3323	5.0659	6.0120	6.0120	5.3270	1.0860	1.0893	1.0893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.324	H1	C2	C16	117.090
C2	C4	H3	116.358	C2	C4	C6	124.872
C2	C16	H13	111.222	C2	C16	H14	109.878
C2	C16	H15	109.878	H3	C4	C6	118.769
C4	C2	C16	125.586	C4	C6	H5	118.768
C4	C6	C8	124.876	H5	C6	C8	116.356
C6	C8	H7	117.323	C6	C8	C12	125.583
H7	C8	C12	117.093	C8	C12	H9	111.218
C8	C12	H10	110.025	C8	C12	H11	110.025
H9	C12	H10	108.455	H9	C12	H11	108.455
H10	C12	H11	108.597	H13	C16	H14	108.523
H13	C16	H15	108.523	H14	C16	H15	108.761

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

using model chemistry: B2PLYP/6-31G*

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	0.146
2	C	-0.142
3	H	0.146
4	C	-0.144
5	H	0.146
6	C	-0.144
7	H	0.146
8	C	-0.142
9	H	0.165
10	H	0.165
11	H	0.165
12	C	-0.500
13	H	0.165
14	H	0.165
15	H	0.165
16	C	-0.500

	x	y	z
x	8.330	0.301	0.000
y	0.301	16.595	0.000
z	0.000	0.000	5.248

<r²>	247.200
(<r²>)^1/2	15.723

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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