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	hartrees
Energy at 0K	-234.474591
Energy at 298.15K	-234.483860
HF Energy	-234.474591
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3083	3022	0.00
2	A_g	3072	3012	0.00
3	A_g	3059	2999	0.00
4	A_g	2964	2906	0.00
5	A_g	1695	1662	0.00
6	A_g	1495	1466	0.00
7	A_g	1412	1384	0.00
8	A_g	1347	1321	0.00
9	A_g	1309	1284	0.00
10	A_g	1190	1167	0.00
11	A_g	1106	1084	0.00
12	A_g	928	910	0.00
13	A_g	429	421	0.00
14	A_g	331	324	0.00
15	A_u	3011	2952	64.21
16	A_u	1478	1449	10.93
17	A_u	1042	1022	0.19
18	A_u	1011	992	47.99
19	A_u	742	728	5.89
20	A_u	247	242	1.26
21	A_u	159	156	0.02
22	A_u	99	97	1.67
23	B_g	3011	2952	0.00
24	B_g	1478	1449	0.00
25	B_g	1046	1026	0.00
26	B_g	945	927	0.00
27	B_g	830	814	0.00
28	B_g	327	321	0.00
29	B_g	189	185	0.00
30	B_u	3087	3027	140.45
31	B_u	3075	3015	3.96
32	B_u	3059	2999	19.22
33	B_u	2964	2905	124.72
34	B_u	1665	1633	6.42
35	B_u	1490	1460	17.32
36	B_u	1408	1380	10.60
37	B_u	1322	1296	2.26
38	B_u	1255	1230	5.34
39	B_u	1083	1062	1.95
40	B_u	931	913	32.88
41	B_u	537	527	0.02
42	B_u	136	134	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.323	-3.183	0.000
C2	0.323	3.183	0.000
C3	0.323	0.651	0.000
C4	-0.323	-0.651	0.000
C5	-0.333	1.833	0.000
C6	0.333	-1.833	0.000
H7	-1.419	-3.098	0.000
H8	1.419	3.098	0.000
H9	-0.027	-3.774	0.883
H10	-0.027	-3.774	-0.883
H11	0.027	3.774	0.883
H12	0.027	3.774	-0.883
H13	1.419	0.653	0.000
H14	-1.419	-0.653	0.000
H15	-1.429	1.823	0.000
H16	1.429	-1.823	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3982	3.8875	2.5320	5.0154	1.5011	1.0996	6.5180	1.1035	1.1035	7.0211	7.0211	4.2131	2.7569	5.1262	2.2178
C2	6.3982		2.5320	3.8875	1.5011	5.0154	6.5180	1.0996	7.0211	7.0211	1.1035	1.1035	2.7569	4.2131	2.2178	5.1262
C3	3.8875	2.5320		1.4531	1.3518	2.4834	4.1339	2.6816	4.5253	4.5253	3.2591	3.2591	1.0962	2.1763	2.1079	2.7094
C4	2.5320	3.8875	1.4531		2.4834	1.3518	2.6816	4.1339	3.2591	3.2591	4.5253	4.5253	2.1763	1.0962	2.7094	2.1079
C5	5.0154	1.5011	1.3518	2.4834		3.7253	5.0489	2.1615	5.6838	5.6838	2.1628	2.1628	2.1123	2.7128	1.0959	4.0579
C6	1.5011	5.0154	2.4834	1.3518	3.7253		2.1615	5.0489	2.1628	2.1628	5.6838	5.6838	2.7128	2.1123	4.0579	1.0959
H7	1.0996	6.5180	4.1339	2.6816	5.0489	2.1615		6.8153	1.7826	1.7826	7.0776	7.0776	4.7042	2.4448	4.9208	3.1207
H8	6.5180	1.0996	2.6816	4.1339	2.1615	5.0489	6.8153		7.0776	7.0776	1.7826	1.7826	2.4448	4.7042	3.1207	4.9208
H9	1.1035	7.0211	4.5253	3.2591	5.6838	2.1628	1.7826	7.0776		1.7669	7.5477	7.7517	4.7401	3.5297	5.8369	2.5893
H10	1.1035	7.0211	4.5253	3.2591	5.6838	2.1628	1.7826	7.0776	1.7669		7.7517	7.5477	4.7401	3.5297	5.8369	2.5893
H11	7.0211	1.1035	3.2591	4.5253	2.1628	5.6838	7.0776	1.7826	7.5477	7.7517		1.7669	3.5297	4.7401	2.5893	5.8369
H12	7.0211	1.1035	3.2591	4.5253	2.1628	5.6838	7.0776	1.7826	7.7517	7.5477	1.7669		3.5297	4.7401	2.5893	5.8369
H13	4.2131	2.7569	1.0962	2.1763	2.1123	2.7128	4.7042	2.4448	4.7401	4.7401	3.5297	3.5297		3.1248	3.0790	2.4760
H14	2.7569	4.2131	2.1763	1.0962	2.7128	2.1123	2.4448	4.7042	3.5297	3.5297	4.7401	4.7401	3.1248		2.4760	3.0790
H15	5.1262	2.2178	2.1079	2.7094	1.0959	4.0579	4.9208	3.1207	5.8369	5.8369	2.5893	2.5893	3.0790	2.4760		4.6322
H16	2.2178	5.1262	2.7094	2.1079	4.0579	1.0959	3.1207	4.9208	2.5893	2.5893	5.8369	5.8369	2.4760	3.0790	4.6322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.083	C1	C6	H16	116.421
C2	C5	C3	125.083	C2	C5	H15	116.421
C3	C4	C6	124.566	C3	C4	H14	116.479
C3	C5	H15	118.497	C4	C3	C5	124.566
C4	C3	H13	116.479	C4	C6	H16	118.497
C5	C2	H8	111.443	C5	C2	H11	111.389
C5	C2	H12	111.389	C5	C3	H13	118.955
C6	C1	H7	111.443	C6	C1	H9	111.389
C6	C1	H10	111.389	C6	C4	H14	118.955
H7	C1	H9	107.994	H7	C1	H10	107.994
H8	C2	H11	107.994	H8	C2	H12	107.994
H9	C1	H10	106.410	H11	C2	H12	106.410

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

using model chemistry: B97D3/6-31G*

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	C	-0.502
2	C	-0.502
3	C	-0.104
4	C	-0.104
5	C	-0.115
6	C	-0.115
7	H	0.157
8	H	0.157
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.160
13	H	0.118
14	H	0.118
15	H	0.125
16	H	0.125

	x	y	z
x	8.746	-0.991	0.000
y	-0.991	19.124	0.000
z	0.000	0.000	5.428

<r²>	292.609
(<r²>)^1/2	17.106

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

using model chemistry: B97D3/6-31G*

States and conformations

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