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	hartrees
Energy at 0K	-234.590983
Energy at 298.15K	-234.600447
Nuclear repulsion energy	208.698561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	3020	0.00
2	A_g	3153	3010	0.00
3	A_g	3140	2998	0.00
4	A_g	3042	2904	0.00
5	A_g	1758	1678	0.00
6	A_g	1495	1427	0.00
7	A_g	1414	1350	0.00
8	A_g	1356	1295	0.00
9	A_g	1326	1266	0.00
10	A_g	1206	1152	0.00
11	A_g	1132	1081	0.00
12	A_g	935	893	0.00
13	A_g	437	417	0.00
14	A_g	332	317	0.00
15	A_u	3099	2958	36.32
16	A_u	1478	1411	11.59
17	A_u	1062	1013	0.59
18	A_u	1047	999	46.92
19	A_u	777	742	4.45
20	A_u	255	244	1.14
21	A_u	169	161	0.05
22	A_u	106	101	1.55
23	B_g	3099	2958	0.00
24	B_g	1478	1411	0.00
25	B_g	1064	1016	0.00
26	B_g	989	944	0.00
27	B_g	875	835	0.00
28	B_g	343	328	0.00
29	B_g	201	192	0.00
30	B_u	3166	3023	89.39
31	B_u	3157	3014	3.07
32	B_u	3140	2998	12.09
33	B_u	3041	2904	81.16
34	B_u	1721	1643	7.17
35	B_u	1489	1421	19.89
36	B_u	1408	1344	7.75
37	B_u	1337	1276	2.49
38	B_u	1262	1205	3.01
39	B_u	1099	1050	0.65
40	B_u	948	905	35.09
41	B_u	541	517	0.03
42	B_u	138	132	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.322	-3.160	0.000
C2	0.322	3.160	0.000
C3	0.322	0.649	0.000
C4	-0.322	-0.649	0.000
C5	-0.327	1.817	0.000
C6	0.327	-1.817	0.000
H7	-1.411	-3.079	0.000
H8	1.411	3.079	0.000
H9	-0.025	-3.746	0.877
H10	-0.025	-3.746	-0.877
H11	0.025	3.746	0.877
H12	0.025	3.746	-0.877
H13	1.411	0.649	0.000
H14	-1.411	-0.649	0.000
H15	-1.416	1.806	0.000
H16	1.416	-1.806	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3526	3.8625	2.5114	4.9772	1.4911	1.0924	6.4752	1.0961	1.0961	6.9698	6.9698	4.1852	2.7367	5.0851	2.2029
C2	6.3526		2.5114	3.8625	1.4911	4.9772	6.4752	1.0924	6.9698	6.9698	1.0961	1.0961	2.7367	4.1852	2.2029	5.0851
C3	3.8625	2.5114		1.4482	1.3367	2.4659	4.1108	2.6634	4.4944	4.4944	3.2328	3.2328	1.0894	2.1655	2.0881	2.6874
C4	2.5114	3.8625	1.4482		2.4659	1.3367	2.6634	4.1108	3.2328	3.2328	4.4944	4.4944	2.1655	1.0894	2.6874	2.0881
C5	4.9772	1.4911	1.3367	2.4659		3.6929	5.0150	2.1477	5.6399	5.6399	2.1476	2.1476	2.0941	2.6947	1.0892	4.0207
C6	1.4911	4.9772	2.4659	1.3367	3.6929		2.1477	5.0150	2.1476	2.1476	5.6399	5.6399	2.6947	2.0941	4.0207	1.0892
H7	1.0924	6.4752	4.1108	2.6634	5.0150	2.1477		6.7741	1.7713	1.7713	7.0291	7.0291	4.6765	2.4295	4.8851	3.1005
H8	6.4752	1.0924	2.6634	4.1108	2.1477	5.0150	6.7741		7.0291	7.0291	1.7713	1.7713	2.4295	4.6765	3.1005	4.8851
H9	1.0961	6.9698	4.4944	3.2328	5.6399	2.1476	1.7713	7.0291		1.7546	7.4917	7.6944	4.7063	3.5043	5.7904	2.5703
H10	1.0961	6.9698	4.4944	3.2328	5.6399	2.1476	1.7713	7.0291	1.7546		7.6944	7.4917	4.7063	3.5043	5.7904	2.5703
H11	6.9698	1.0961	3.2328	4.4944	2.1476	5.6399	7.0291	1.7713	7.4917	7.6944		1.7546	3.5043	4.7063	2.5703	5.7904
H12	6.9698	1.0961	3.2328	4.4944	2.1476	5.6399	7.0291	1.7713	7.6944	7.4917	1.7546		3.5043	4.7063	2.5703	5.7904
H13	4.1852	2.7367	1.0894	2.1655	2.0941	2.6947	4.6765	2.4295	4.7063	4.7063	3.5043	3.5043		3.1074	3.0547	2.4556
H14	2.7367	4.1852	2.1655	1.0894	2.6947	2.0941	2.4295	4.6765	3.5043	3.5043	4.7063	4.7063	3.1074		2.4556	3.0547
H15	5.0851	2.2029	2.0881	2.6874	1.0892	4.0207	4.8851	3.1005	5.7904	5.7904	2.5703	2.5703	3.0547	2.4556		4.5899
H16	2.2029	5.0851	2.6874	2.0881	4.0207	1.0892	3.1005	4.8851	2.5703	2.5703	5.7904	5.7904	2.4556	3.0547	4.5899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.180	C1	C6	H16	116.374
C2	C5	C3	125.180	C2	C5	H15	116.374
C3	C4	C6	124.564	C3	C4	H14	116.451
C3	C5	H15	118.445	C4	C3	C5	124.564
C4	C3	H13	116.451	C4	C6	H16	118.445
C5	C2	H8	111.536	C5	C2	H11	111.297
C5	C2	H12	111.297	C5	C3	H13	118.985
C6	C1	H7	111.536	C6	C1	H9	111.297
C6	C1	H10	111.297	C6	C4	H14	118.985
H7	C1	H9	108.074	H7	C1	H10	108.074
H8	C2	H11	108.074	H8	C2	H12	108.074
H9	C1	H10	106.343	H11	C2	H12	106.343

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.494
2	C	-0.494
3	C	-0.080
4	C	-0.080
5	C	-0.100
6	C	-0.100
7	H	0.146
8	H	0.146
9	H	0.152
10	H	0.152
11	H	0.152
12	H	0.152
13	H	0.109
14	H	0.109
15	H	0.114
16	H	0.114

	x	y	z
x	8.768	-0.965	0.000
y	-0.965	18.495	0.000
z	0.000	0.000	5.951

<r²>	288.535
(<r²>)^1/2	16.986

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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