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	hartrees
Energy at 0K	-234.603749
Energy at 298.15K	-234.613024
HF Energy	-234.603749
Nuclear repulsion energy	213.590601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3048	73.41
2	A'	3180	3042	0.00
3	A'	3165	3027	0.00
4	A'	3159	3022	19.71
5	A'	3150	3013	8.88
6	A'	3144	3007	0.00
7	A'	3042	2909	0.00
8	A'	3041	2909	65.15
9	A'	1764	1687	0.00
10	A'	1707	1633	13.89
11	A'	1496	1431	0.00
12	A'	1493	1428	25.63
13	A'	1469	1405	0.00
14	A'	1426	1364	11.22
15	A'	1412	1351	0.00
16	A'	1370	1311	5.40
17	A'	1306	1249	0.00
18	A'	1270	1214	0.67
19	A'	1177	1125	0.00
20	A'	1093	1046	0.57
21	A'	1012	968	0.00
22	A'	935	894	35.88
23	A'	926	886	0.00
24	A'	642	614	0.00
25	A'	532	509	16.95
26	A'	282	270	0.00
27	A'	197	188	0.27
28	A"	3094	2959	42.40
29	A"	3094	2959	0.00
30	A"	1482	1417	17.08
31	A"	1482	1417	0.01
32	A"	1061	1015	0.00
33	A"	1060	1014	1.48
34	A"	1030	985	1.44
35	A"	1002	958	0.00
36	A"	811	776	0.00
37	A"	703	673	72.51
38	A"	478	457	0.00
39	A"	311	298	0.08
40	A"	80	77	0.00
41	A"	61	58	0.80
42	A"	40	38	0.38

Atom	x (Å)	y (Å)	z (Å)
H1	-1.562	-2.259	0.000
C2	-0.593	-1.767	0.000
H3	-1.557	0.061	0.000
C4	-0.589	-0.429	0.000
H5	1.557	-0.061	0.000
C6	0.589	0.429	0.000
H7	1.562	2.259	0.000
C8	0.593	1.767	0.000
H9	-1.543	2.160	0.000
H10	-0.564	3.340	0.879
H11	-0.564	3.340	-0.879
C12	-0.589	2.687	0.000
H13	1.543	-2.160	0.000
H14	0.564	-3.340	0.879
H15	0.564	-3.340	-0.879
C16	0.589	-2.687	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0876	2.3196	2.0725	3.8160	3.4428	5.4930	4.5659	4.4192	5.7542	5.7542	5.0408	3.1071	2.5424	2.5424	2.1932
C2	1.0876		2.0662	1.3372	2.7442	2.4934	4.5659	3.7265	4.0403	5.1813	5.1813	4.4536	2.1718	2.1414	2.1414	1.4976
H3	2.3196	2.0662		1.0855	3.1165	2.1771	3.8160	2.7442	2.0996	3.5367	3.5367	2.7991	3.8138	4.1031	4.1031	3.4864
C4	2.0725	1.3372	1.0855		2.1771	1.4571	3.4428	2.4934	2.7600	3.8701	3.8701	3.1164	2.7460	3.2514	3.2514	2.5462
H5	3.8160	2.7442	3.1165	2.1771		1.0855	2.3196	2.0662	3.8138	4.1031	4.1031	3.4864	2.0996	3.5367	3.5367	2.7992
C6	3.4428	2.4934	2.1771	1.4571	1.0855		2.0725	1.3372	2.7460	3.2514	3.2514	2.5462	2.7600	3.8701	3.8701	3.1164
H7	5.4930	4.5659	3.8160	3.4428	2.3196	2.0725		1.0876	3.1071	2.5424	2.5424	2.1932	4.4192	5.7542	5.7542	5.0408
C8	4.5659	3.7265	2.7442	2.4934	2.0662	1.3372	1.0876		2.1718	2.1414	2.1414	1.4976	4.0403	5.1813	5.1813	4.4536
H9	4.4192	4.0403	2.0996	2.7600	3.8138	2.7460	3.1071	2.1718		1.7666	1.7666	1.0902	5.3098	5.9551	5.9551	5.2955
H10	5.7542	5.1813	3.5367	3.8701	4.1031	3.2514	2.5424	2.1414	1.7666		1.7579	1.0949	5.9551	6.7739	6.9982	6.1986
H11	5.7542	5.1813	3.5367	3.8701	4.1031	3.2514	2.5424	2.1414	1.7666	1.7579		1.0949	5.9551	6.9982	6.7739	6.1986
C12	5.0408	4.4536	2.7991	3.1164	3.4864	2.5462	2.1932	1.4976	1.0902	1.0949	1.0949		5.2955	6.1986	6.1986	5.5016
H13	3.1071	2.1718	3.8138	2.7460	2.0996	2.7600	4.4192	4.0403	5.3098	5.9551	5.9551	5.2955		1.7666	1.7666	1.0902
H14	2.5424	2.1414	4.1031	3.2514	3.5367	3.8701	5.7542	5.1813	5.9551	6.7739	6.9982	6.1986	1.7666		1.7579	1.0949
H15	2.5424	2.1414	4.1031	3.2514	3.5367	3.8701	5.7542	5.1813	5.9551	6.9982	6.7739	6.1986	1.7666	1.7579		1.0949
C16	2.1932	1.4976	3.4864	2.5462	2.7992	3.1164	5.0408	4.4536	5.2955	6.1986	6.1986	5.5016	1.0902	1.0949	1.0949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.088	H1	C2	C16	115.154
C2	C4	H3	116.671	C2	C4	C6	126.282
C2	C16	H13	113.180	C2	C16	H14	110.420
C2	C16	H15	110.420	H3	C4	C6	117.047
C4	C2	C16	127.758	C4	C6	H5	117.047
C4	C6	C8	126.282	H5	C6	C8	116.671
C6	C8	H7	117.088	C6	C8	C12	127.758
H7	C8	C12	115.154	C8	C12	H9	113.180
C8	C12	H10	110.420	C8	C12	H11	110.420
H9	C12	H10	107.893	H9	C12	H11	107.893
H10	C12	H11	106.785	H13	C16	H14	107.893
H13	C16	H15	107.893	H14	C16	H15	106.785

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

using model chemistry: wB97X-D/6-311G**

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	0.111
2	C	-0.167
3	H	0.103
4	C	-0.118
5	H	0.103
6	C	-0.118
7	H	0.111
8	C	-0.167
9	H	0.115
10	H	0.128
11	H	0.128
12	C	-0.300
13	H	0.115
14	H	0.128
15	H	0.128
16	C	-0.300

	x	y	z
x	10.973	3.713	0.000
y	3.713	15.741	0.000
z	0.000	0.000	6.251

<r²>	245.540
(<r²>)^1/2	15.670

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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