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	hartrees
Energy at 0K	-234.288917
Energy at 298.15K	-234.298185
Nuclear repulsion energy	211.938246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3062	79.11
2	A'	3100	3056	0.00
3	A'	3086	3041	0.00
4	A'	3082	3038	28.38
5	A'	3071	3027	3.99
6	A'	3065	3022	0.00
7	A'	2968	2926	0.00
8	A'	2968	2925	67.97
9	A'	1679	1655	0.00
10	A'	1638	1614	14.17
11	A'	1471	1450	0.00
12	A'	1467	1446	20.86
13	A'	1444	1424	0.00
14	A'	1398	1378	8.82
15	A'	1385	1365	0.00
16	A'	1343	1324	8.71
17	A'	1279	1261	0.00
18	A'	1241	1224	0.67
19	A'	1153	1136	0.00
20	A'	1068	1052	0.55
21	A'	996	982	0.00
22	A'	919	906	41.97
23	A'	912	899	0.00
24	A'	625	616	0.00
25	A'	509	502	17.44
26	A'	266	262	0.00
27	A'	178	176	0.20
28	A"	3015	2972	39.73
29	A"	3015	2972	0.00
30	A"	1460	1440	0.00
31	A"	1460	1439	13.26
32	A"	1027	1012	0.00
33	A"	1026	1012	0.20
34	A"	979	965	0.61
35	A"	939	925	0.00
36	A"	783	772	0.00
37	A"	684	674	55.44
38	A"	451	444	0.00
39	A"	306	301	0.01
40	A"	129	127	0.00
41	A"	120	118	0.73
42	A"	66	65	0.63

Atom	x (Å)	y (Å)	z (Å)
H1	-1.570	-2.286	0.000
C2	-0.591	-1.789	0.000
H3	-1.563	0.068	0.000
C4	-0.585	-0.431	0.000
H5	1.563	-0.068	0.000
C6	0.585	0.431	0.000
H7	1.570	2.286	0.000
C8	0.591	1.789	0.000
H9	-1.556	2.182	0.000
H10	-0.572	3.378	0.885
H11	-0.572	3.378	-0.885
C12	-0.591	2.713	0.000
H13	1.556	-2.182	0.000
H14	0.572	-3.378	0.885
H15	0.572	-3.378	-0.885
C16	0.591	-2.713	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0983	2.3543	2.1010	3.8389	3.4683	5.5475	4.6131	4.4686	5.8190	5.8190	5.0945	3.1280	2.5624	2.5624	2.2035
C2	1.0983		2.0956	1.3583	2.7569	2.5121	4.6131	3.7682	4.0867	5.2419	5.2419	4.5021	2.1828	2.1590	2.1590	1.5008
H3	2.3543	2.0956		1.0971	3.1281	2.1783	3.8389	2.7569	2.1143	3.5663	3.5663	2.8179	3.8455	4.1490	4.1490	3.5176
C4	2.1010	1.3583	1.0971		2.1783	1.4533	3.4683	2.5121	2.7873	3.9099	3.9099	3.1438	2.7663	3.2877	3.2877	2.5680
H5	3.8389	2.7569	3.1281	2.1783		1.0971	2.3543	2.0956	3.8455	4.1490	4.1490	3.5176	2.1143	3.5663	3.5663	2.8179
C6	3.4683	2.5121	2.1783	1.4533	1.0971		2.1010	1.3583	2.7663	3.2877	3.2877	2.5680	2.7873	3.9099	3.9099	3.1438
H7	5.5475	4.6131	3.8389	3.4683	2.3543	2.1010		1.0983	3.1280	2.5624	2.5624	2.2035	4.4686	5.8190	5.8190	5.0945
C8	4.6131	3.7682	2.7569	2.5121	2.0956	1.3583	1.0983		2.1828	2.1590	2.1590	1.5008	4.0867	5.2419	5.2419	4.5021
H9	4.4686	4.0867	2.1143	2.7873	3.8455	2.7663	3.1280	2.1828		1.7830	1.7830	1.1011	5.3601	6.0188	6.0188	5.3456
H10	5.8190	5.2419	3.5663	3.9099	4.1490	3.2877	2.5624	2.1590	1.7830		1.7695	1.1067	6.0188	6.8519	7.0767	6.2639
H11	5.8190	5.2419	3.5663	3.9099	4.1490	3.2877	2.5624	2.1590	1.7830	1.7695		1.1067	6.0188	7.0767	6.8519	6.2639
C12	5.0945	4.5021	2.8179	3.1438	3.5176	2.5680	2.2035	1.5008	1.1011	1.1067	1.1067		5.3456	6.2639	6.2639	5.5538
H13	3.1280	2.1828	3.8455	2.7663	2.1143	2.7873	4.4686	4.0867	5.3601	6.0188	6.0188	5.3456		1.7830	1.7830	1.1011
H14	2.5624	2.1590	4.1490	3.2877	3.5663	3.9099	5.8190	5.2419	6.0188	6.8519	7.0767	6.2639	1.7830		1.7695	1.1067
H15	2.5624	2.1590	4.1490	3.2877	3.5663	3.9099	5.8190	5.2419	6.0188	7.0767	6.8519	6.2639	1.7830	1.7695		1.1067
C16	2.2035	1.5008	3.5176	2.5680	2.8179	3.1438	5.0945	4.5021	5.3456	6.2639	6.2639	5.5538	1.1011	1.1067	1.1067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.176	H1	C2	C16	115.060
C2	C4	H3	116.779	C2	C4	C6	126.594
C2	C16	H13	113.155	C2	C16	H14	110.879
C2	C16	H15	110.879	H3	C4	C6	116.627
C4	C2	C16	127.764	C4	C6	H5	116.626
C4	C6	C8	126.594	H5	C6	C8	116.779
C6	C8	H7	117.176	C6	C8	C12	127.764
H7	C8	C12	115.060	C8	C12	H9	113.156
C8	C12	H10	110.879	C8	C12	H11	110.879
H9	C12	H10	107.727	H9	C12	H11	107.727
H10	C12	H11	106.155	H13	C16	H14	107.727
H13	C16	H15	107.727	H14	C16	H15	106.155

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

using model chemistry: PBEPBE/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	0.133
2	C	-0.123
3	H	0.125
4	C	-0.119
5	H	0.125
6	C	-0.119
7	H	0.133
8	C	-0.123
9	H	0.171
10	H	0.172
11	H	0.172
12	C	-0.532
13	H	0.171
14	H	0.172
15	H	0.172
16	C	-0.532

	x	y	z
x	8.773	0.293	0.000
y	0.293	17.976	0.000
z	0.000	0.000	5.397

<r²>	249.096
(<r²>)^1/2	15.783

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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