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	hartrees
Energy at 0K	-234.584611
Energy at 298.15K	-234.594044
Nuclear repulsion energy	213.312715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3054	58.88
2	A'	3201	3047	0.00
3	A'	3182	3029	0.00
4	A'	3179	3026	29.07
5	A'	3166	3013	5.96
6	A'	3162	3009	0.00
7	A'	3056	2909	0.00
8	A'	3056	2908	66.37
9	A'	1745	1661	0.00
10	A'	1694	1612	16.73
11	A'	1499	1427	0.00
12	A'	1494	1422	28.35
13	A'	1478	1406	0.00
14	A'	1430	1361	12.53
15	A'	1415	1347	0.00
16	A'	1376	1310	6.46
17	A'	1310	1247	0.00
18	A'	1274	1212	0.87
19	A'	1182	1125	0.00
20	A'	1094	1042	0.21
21	A'	1017	968	0.00
22	A'	940	895	41.77
23	A'	933	888	0.00
24	A'	642	611	0.00
25	A'	525	500	17.91
26	A'	271	258	0.00
27	A'	184	175	0.17
28	A"	3111	2961	0.62
29	A"	3111	2961	29.65
30	A"	1487	1415	0.00
31	A"	1487	1415	16.90
32	A"	1059	1008	0.00
33	A"	1058	1007	2.91
34	A"	1022	973	1.09
35	A"	990	943	0.00
36	A"	811	772	0.00
37	A"	707	673	79.29
38	A"	472	449	0.00
39	A"	318	303	0.11
40	A"	122	116	0.00
41	A"	114	108	0.96
42	A"	63	60	0.85

Atom	x (Å)	y (Å)	z (Å)
H1	0.905	-2.600	0.000
C2	1.083	-1.526	0.000
H3	-0.970	-1.216	0.000
C4	0.000	-0.726	0.000
H5	0.970	1.216	0.000
C6	0.000	0.726	0.000
H7	-0.905	2.600	0.000
C8	-1.083	1.526	0.000
H9	-2.664	0.040	0.000
H10	-3.037	1.527	0.878
H11	-3.037	1.527	-0.878
C12	-2.522	1.121	0.000
H13	2.664	-0.040	0.000
H14	3.037	-1.527	0.878
H15	3.037	-1.527	-0.878
C16	2.522	-1.121	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0885	2.3306	2.0809	3.8167	3.4473	5.5062	4.5801	4.4396	5.7745	5.7745	5.0589	3.1062	2.5427	2.5427	2.1911
C2	1.0885		2.0762	1.3461	2.7445	2.4992	4.5801	3.7425	4.0611	5.2024	5.2024	4.4724	2.1701	2.1421	2.1421	1.4950
H3	2.3306	2.0762		1.0868	3.1113	2.1712	3.8167	2.7445	2.1090	3.5452	3.5452	2.8056	3.8199	4.1137	4.1137	3.4933
C4	2.0809	1.3461	1.0868		2.1712	1.4526	3.4473	2.4992	2.7722	3.8822	3.8822	3.1262	2.7512	3.2610	3.2610	2.5526
H5	3.8167	2.7445	3.1113	2.1712		1.0868	2.3306	2.0762	3.8199	4.1137	4.1137	3.4933	2.1090	3.5452	3.5452	2.8055
C6	3.4473	2.4992	2.1712	1.4526	1.0868		2.0809	1.3461	2.7512	3.2610	3.2610	2.5526	2.7722	3.8822	3.8822	3.1262
H7	5.5062	4.5801	3.8167	3.4473	2.3306	2.0809		1.0885	3.1062	2.5427	2.5427	2.1911	4.4396	5.7745	5.7745	5.0589
C8	4.5801	3.7425	2.7445	2.4992	2.0762	1.3461	1.0885		2.1701	2.1421	2.1421	1.4950	4.0611	5.2024	5.2024	4.4724
H9	4.4396	4.0611	2.1090	2.7722	3.8199	2.7512	3.1062	2.1701		1.7669	1.7669	1.0905	5.3290	5.9773	5.9773	5.3145
H10	5.7745	5.2024	3.5452	3.8822	4.1137	3.2610	2.5427	2.1421	1.7669		1.7559	1.0958	5.9773	6.7985	7.0216	6.2197
H11	5.7745	5.2024	3.5452	3.8822	4.1137	3.2610	2.5427	2.1421	1.7669	1.7559		1.0958	5.9773	7.0216	6.7985	6.2197
C12	5.0589	4.4724	2.8056	3.1262	3.4933	2.5526	2.1911	1.4950	1.0905	1.0958	1.0958		5.3145	6.2197	6.2197	5.5198
H13	3.1062	2.1701	3.8199	2.7512	2.1090	2.7722	4.4396	4.0611	5.3290	5.9773	5.9773	5.3145		1.7669	1.7669	1.0905
H14	2.5427	2.1421	4.1137	3.2610	3.5452	3.8822	5.7745	5.2024	5.9773	6.7985	7.0216	6.2197	1.7669		1.7559	1.0958
H15	2.5427	2.1421	4.1137	3.2610	3.5452	3.8822	5.7745	5.2024	5.9773	7.0216	6.7985	6.2197	1.7669	1.7559		1.0958
C16	2.1911	1.4950	3.4933	2.5526	2.8055	3.1262	5.0589	4.4724	5.3145	6.2197	6.2197	5.5198	1.0905	1.0958	1.0958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.059	H1	C2	C16	115.108
C2	C4	H3	116.759	C2	C4	C6	126.453
C2	C16	H13	113.212	C2	C16	H14	110.603
C2	C16	H15	110.603	H3	C4	C6	116.788
C4	C2	C16	127.833	C4	C6	H5	116.787
C4	C6	C8	126.453	H5	C6	C8	116.759
C6	C8	H7	117.059	C6	C8	C12	127.833
H7	C8	C12	115.108	C8	C12	H9	113.212
C8	C12	H10	110.603	C8	C12	H11	110.603
H9	C12	H10	107.829	H9	C12	H11	107.829
H10	C12	H11	106.484	H13	C16	H14	107.828
H13	C16	H15	107.828	H14	C16	H15	106.483

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

using model chemistry: mPW1PW91/6-31+G**

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	0.153
2	C	-0.081
3	H	0.135
4	C	-0.013
5	H	0.135
6	C	-0.013
7	H	0.153
8	C	-0.081
9	H	0.162
10	H	0.178
11	H	0.178
12	C	-0.711
13	H	0.162
14	H	0.178
15	H	0.178
16	C	-0.711

<r²>	246.607
(<r²>)^1/2	15.704

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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