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	hartrees
Energy at 0K	-234.356447
Energy at 298.15K	-234.365729
Nuclear repulsion energy	207.346990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3056	3028	0.00
2	A_g	3039	3011	0.00
3	A_g	3036	3009	0.00
4	A_g	2948	2921	0.00
5	A_g	1671	1656	0.00
6	A_g	1444	1431	0.00
7	A_g	1362	1349	0.00
8	A_g	1308	1297	0.00
9	A_g	1278	1267	0.00
10	A_g	1170	1160	0.00
11	A_g	1098	1088	0.00
12	A_g	907	899	0.00
13	A_g	426	422	0.00
14	A_g	325	322	0.00
15	A_u	2993	2966	42.92
16	A_u	1426	1413	16.17
17	A_u	1016	1007	0.35
18	A_u	994	985	67.10
19	A_u	743	737	6.20
20	A_u	249	247	1.44
21	A_u	162	160	0.03
22	A_u	103	102	2.25
23	B_g	2993	2966	0.00
24	B_g	1426	1413	0.00
25	B_g	1019	1009	0.00
26	B_g	929	920	0.00
27	B_g	831	823	0.00
28	B_g	330	327	0.00
29	B_g	190	188	0.00
30	B_u	3058	3030	110.84
31	B_u	3045	3018	6.21
32	B_u	3036	3008	10.20
33	B_u	2948	2921	90.20
34	B_u	1642	1627	8.35
35	B_u	1438	1424	27.81
36	B_u	1358	1345	5.33
37	B_u	1287	1275	2.65
38	B_u	1220	1209	2.29
39	B_u	1065	1056	0.31
40	B_u	918	910	42.42
41	B_u	528	524	0.03
42	B_u	136	134	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.322	-3.178	0.000
C2	0.322	3.178	0.000
C3	0.322	0.650	0.000
C4	-0.322	-0.650	0.000
C5	-0.332	1.832	0.000
C6	0.332	-1.832	0.000
H7	-1.419	-3.097	0.000
H8	1.419	3.097	0.000
H9	-0.023	-3.771	0.883
H10	-0.023	-3.771	-0.883
H11	0.023	3.771	0.883
H12	0.023	3.771	-0.883
H13	1.420	0.654	0.000
H14	-1.420	-0.654	0.000
H15	-1.430	1.819	0.000
H16	1.430	-1.819	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3892	3.8819	2.5284	5.0101	1.4967	1.1004	6.5118	1.1043	1.1043	7.0133	7.0133	4.2100	2.7529	5.1190	2.2168
C2	6.3892		2.5284	3.8819	1.4967	5.0101	6.5118	1.1004	7.0133	7.0133	1.1043	1.1043	2.7529	4.2100	2.2168	5.1190
C3	3.8819	2.5284		1.4503	1.3503	2.4817	4.1310	2.6814	4.5210	4.5210	3.2569	3.2569	1.0989	2.1762	2.1058	2.7064
C4	2.5284	3.8819	1.4503		2.4817	1.3503	2.6814	4.1310	3.2569	3.2569	4.5210	4.5210	2.1762	1.0989	2.7064	2.1058
C5	5.0101	1.4967	1.3503	2.4817		3.7230	5.0468	2.1597	5.6798	5.6798	2.1598	2.1598	2.1110	2.7140	1.0981	4.0536
C6	1.4967	5.0101	2.4817	1.3503	3.7230		2.1597	5.0468	2.1598	2.1598	5.6798	5.6798	2.7140	2.1110	4.0536	1.0981
H7	1.1004	6.5118	4.1310	2.6814	5.0468	2.1597		6.8123	1.7838	1.7838	7.0722	7.0722	4.7044	2.4422	4.9158	3.1218
H8	6.5118	1.1004	2.6814	4.1310	2.1597	5.0468	6.8123		7.0722	7.0722	1.7838	1.7838	2.4422	4.7044	3.1218	4.9158
H9	1.1043	7.0133	4.5210	3.2569	5.6798	2.1598	1.7838	7.0722		1.7659	7.5413	7.7453	4.7375	3.5275	5.8313	2.5880
H10	1.1043	7.0133	4.5210	3.2569	5.6798	2.1598	1.7838	7.0722	1.7659		7.7453	7.5413	4.7375	3.5275	5.8313	2.5880
H11	7.0133	1.1043	3.2569	4.5210	2.1598	5.6798	7.0722	1.7838	7.5413	7.7453		1.7659	3.5275	4.7375	2.5880	5.8313
H12	7.0133	1.1043	3.2569	4.5210	2.1598	5.6798	7.0722	1.7838	7.7453	7.5413	1.7659		3.5275	4.7375	2.5880	5.8313
H13	4.2100	2.7529	1.0989	2.1762	2.1110	2.7140	4.7044	2.4422	4.7375	4.7375	3.5275	3.5275		3.1279	3.0790	2.4736
H14	2.7529	4.2100	2.1762	1.0989	2.7140	2.1110	2.4422	4.7044	3.5275	3.5275	4.7375	4.7375	3.1279		2.4736	3.0790
H15	5.1190	2.2168	2.1058	2.7064	1.0981	4.0536	4.9158	3.1218	5.8313	5.8313	2.5880	2.5880	3.0790	2.4736		4.6276
H16	2.2168	5.1190	2.7064	2.1058	4.0536	1.0981	3.1218	4.9158	2.5880	2.5880	5.8313	5.8313	2.4736	3.0790	4.6276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.189	C1	C6	H16	116.529
C2	C5	C3	125.189	C2	C5	H15	116.529
C3	C4	C6	124.741	C3	C4	H14	116.557
C3	C5	H15	118.282	C4	C3	C5	124.741
C4	C3	H13	116.557	C4	C6	H16	118.282
C5	C2	H8	111.615	C5	C2	H11	111.382
C5	C2	H12	111.382	C5	C3	H13	118.703
C6	C1	H7	111.615	C6	C1	H9	111.382
C6	C1	H10	111.382	C6	C4	H14	118.703
H7	C1	H9	108.021	H7	C1	H10	108.021
H8	C2	H11	108.021	H8	C2	H12	108.021
H9	C1	H10	106.179	H11	C2	H12	106.179

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

using model chemistry: PBEPBE/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	C	-0.321
2	C	-0.321
3	C	-0.086
4	C	-0.086
5	C	-0.155
6	C	-0.155
7	H	0.118
8	H	0.118
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.086
14	H	0.086
15	H	0.095
16	H	0.095

	x	y	z
x	9.506	-0.905	0.000
y	-0.905	20.330	0.000
z	0.000	0.000	6.445

<r²>	292.507
(<r²>)^1/2	17.103

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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