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	hartrees
Energy at 0K	-234.716233
Energy at 298.15K	-234.725702
Nuclear repulsion energy	208.535897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	3014	0.00
2	A_g	3107	3005	0.00
3	A_g	3085	2983	0.00
4	A_g	3005	2905	0.00
5	A_g	1718	1661	0.00
6	A_g	1495	1446	0.00
7	A_g	1417	1370	0.00
8	A_g	1361	1316	0.00
9	A_g	1328	1285	0.00
10	A_g	1197	1157	0.00
11	A_g	1108	1071	0.00
12	A_g	936	905	0.00
13	A_g	436	421	0.00
14	A_g	336	325	0.00
15	A_u	3041	2941	37.83
16	A_u	1479	1430	13.18
17	A_u	1065	1030	0.76
18	A_u	1032	998	71.22
19	A_u	781	755	3.89
20	A_u	253	245	1.01
21	A_u	167	161	0.08
22	A_u	106	102	2.20
23	B_g	3041	2941	0.00
24	B_g	1479	1431	0.00
25	B_g	1067	1032	0.00
26	B_g	974	941	0.00
27	B_g	875	846	0.00
28	B_g	341	329	0.00
29	B_g	195	189	0.00
30	B_u	3122	3019	85.59
31	B_u	3110	3007	4.06
32	B_u	3085	2983	20.96
33	B_u	3004	2905	87.32
34	B_u	1685	1629	6.20
35	B_u	1490	1441	25.72
36	B_u	1414	1367	6.15
37	B_u	1338	1294	2.68
38	B_u	1271	1229	3.09
39	B_u	1092	1056	0.72
40	B_u	938	907	34.29
41	B_u	546	528	0.10
42	B_u	142	137	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.322	-3.166	0.000
C2	0.322	3.166	0.000
C3	0.322	0.650	0.000
C4	-0.322	-0.650	0.000
C5	-0.328	1.819	0.000
C6	0.328	-1.819	0.000
H7	-1.409	-3.087	0.000
H8	1.409	3.087	0.000
H9	-0.024	-3.749	0.876
H10	-0.024	-3.749	-0.876
H11	0.024	3.749	0.876
H12	0.024	3.749	-0.876
H13	1.409	0.653	0.000
H14	-1.409	-0.653	0.000
H15	-1.415	1.808	0.000
H16	1.415	-1.808	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3639	3.8697	2.5155	4.9847	1.4950	1.0902	6.4876	1.0938	1.0938	6.9789	6.9789	4.1923	2.7382	5.0921	2.2043
C2	6.3639		2.5155	3.8697	1.4950	4.9847	6.4876	1.0902	6.9789	6.9789	1.0938	1.0938	2.7382	4.1923	2.2043	5.0921
C3	3.8697	2.5155		1.4508	1.3370	2.4692	4.1183	2.6683	4.4993	4.4993	3.2343	3.2343	1.0875	2.1663	2.0868	2.6900
C4	2.5155	3.8697	1.4508		2.4692	1.3370	2.6683	4.1183	3.2343	3.2343	4.4993	4.4993	2.1663	1.0875	2.6900	2.0868
C5	4.9847	1.4950	1.3370	2.4692		3.6965	5.0236	2.1502	5.6450	5.6450	2.1489	2.1489	2.0921	2.6979	1.0872	4.0235
C6	1.4950	4.9847	2.4692	1.3370	3.6965		2.1502	5.0236	2.1489	2.1489	5.6450	5.6450	2.6979	2.0921	4.0235	1.0872
H7	1.0902	6.4876	4.1183	2.6683	5.0236	2.1502		6.7864	1.7674	1.7674	7.0396	7.0396	4.6825	2.4342	4.8946	3.0999
H8	6.4876	1.0902	2.6683	4.1183	2.1502	5.0236	6.7864		7.0396	7.0396	1.7674	1.7674	2.4342	4.6825	3.0999	4.8946
H9	1.0938	6.9789	4.4993	3.2343	5.6450	2.1489	1.7674	7.0396		1.7518	7.4990	7.7009	4.7117	3.5036	5.7951	2.5706
H10	1.0938	6.9789	4.4993	3.2343	5.6450	2.1489	1.7674	7.0396	1.7518		7.7009	7.4990	4.7117	3.5036	5.7951	2.5706
H11	6.9789	1.0938	3.2343	4.4993	2.1489	5.6450	7.0396	1.7674	7.4990	7.7009		1.7518	3.5036	4.7117	2.5706	5.7951
H12	6.9789	1.0938	3.2343	4.4993	2.1489	5.6450	7.0396	1.7674	7.7009	7.4990	1.7518		3.5036	4.7117	2.5706	5.7951
H13	4.1923	2.7382	1.0875	2.1663	2.0921	2.6979	4.6825	2.4342	4.7117	4.7117	3.5036	3.5036		3.1059	3.0510	2.4604
H14	2.7382	4.1923	2.1663	1.0875	2.6979	2.0921	2.4342	4.6825	3.5036	3.5036	4.7117	4.7117	3.1059		2.4604	3.0510
H15	5.0921	2.2043	2.0868	2.6900	1.0872	4.0235	4.8946	3.0999	5.7951	5.7951	2.5706	2.5706	3.0510	2.4604		4.5910
H16	2.2043	5.0921	2.6900	2.0868	4.0235	1.0872	3.0999	4.8946	2.5706	2.5706	5.7951	5.7951	2.4604	3.0510	4.5910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.210	C1	C6	H16	116.333
C2	C5	C3	125.210	C2	C5	H15	116.333
C3	C4	C6	124.630	C3	C4	H14	116.449
C3	C5	H15	118.457	C4	C3	C5	124.630
C4	C3	H13	116.449	C4	C6	H16	118.457
C5	C2	H8	111.592	C5	C2	H11	111.264
C5	C2	H12	111.264	C5	C3	H13	118.921
C6	C1	H7	111.592	C6	C1	H9	111.264
C6	C1	H10	111.264	C6	C4	H14	118.921
H7	C1	H9	108.044	H7	C1	H10	108.044
H8	C2	H11	108.044	H8	C2	H12	108.044
H9	C1	H10	106.411	H11	C2	H12	106.411

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	C	-0.534
2	C	-0.534
3	C	0.024
4	C	0.024
5	C	-0.154
6	C	-0.154
7	H	0.129
8	H	0.129
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153
13	H	0.110
14	H	0.110
15	H	0.118
16	H	0.118

	x	y	z
x	9.969	-0.834	0.000
y	-0.834	20.209	0.000
z	0.000	0.000	8.146

<r²>	290.141
(<r²>)^1/2	17.034

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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