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	hartrees
Energy at 0K	-233.310083
Energy at 298.15K	-233.319402
Nuclear repulsion energy	208.568404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3071	3025	0.00
2	A_g	3055	3009	0.00
3	A_g	3048	3002	0.00
4	A_g	2958	2914	0.00
5	A_g	1714	1688	0.00
6	A_g	1425	1404	0.00
7	A_g	1353	1333	0.00
8	A_g	1299	1279	0.00
9	A_g	1267	1248	0.00
10	A_g	1181	1163	0.00
11	A_g	1125	1109	0.00
12	A_g	905	891	0.00
13	A_g	431	424	0.00
14	A_g	325	320	0.00
15	A_u	3019	2974	17.56
16	A_u	1405	1384	23.51
17	A_u	1008	993	0.85
18	A_u	982	967	78.09
19	A_u	745	734	7.55
20	A_u	261	257	1.70
21	A_u	174	172	0.01
22	A_u	107	106	3.49
23	B_g	3019	2974	0.00
24	B_g	1406	1385	0.00
25	B_g	1011	996	0.00
26	B_g	916	903	0.00
27	B_g	837	824	0.00
28	B_g	338	333	0.00
29	B_g	202	199	0.00
30	B_u	3071	3024	71.22
31	B_u	3058	3013	18.58
32	B_u	3052	3006	6.74
33	B_u	2958	2914	67.85
34	B_u	1678	1653	9.30
35	B_u	1418	1396	40.52
36	B_u	1346	1326	9.55
37	B_u	1268	1249	2.51
38	B_u	1201	1183	0.87
39	B_u	1082	1065	0.14
40	B_u	923	909	56.58
41	B_u	528	520	0.09
42	B_u	134	132	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.321	-3.149	0.000
C2	0.321	3.149	0.000
C3	0.321	0.642	0.000
C4	-0.321	-0.642	0.000
C5	-0.329	1.821	0.000
C6	0.329	-1.821	0.000
H7	-1.421	-3.059	0.000
H8	1.421	3.059	0.000
H9	-0.028	-3.747	0.884
H10	-0.028	-3.747	-0.884
H11	0.028	3.747	0.884
H12	0.028	3.747	-0.884
H13	1.424	0.646	0.000
H14	-1.424	-0.646	0.000
H15	-1.431	1.801	0.000
H16	1.431	-1.801	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3308	3.8453	2.5069	4.9698	1.4790	1.1035	6.4480	1.1064	1.1064	6.9611	6.9611	4.1769	2.7352	5.0734	2.2101
C2	6.3308		2.5069	3.8453	1.4790	4.9698	6.4480	1.1035	6.9611	6.9611	1.1064	1.1064	2.7352	4.1769	2.2101	5.0734
C3	3.8453	2.5069		1.4359	1.3459	2.4629	4.0907	2.6554	4.4908	4.4908	3.2413	3.2413	1.1028	2.1687	2.1005	2.6839
C4	2.5069	3.8453	1.4359		2.4629	1.3459	2.6554	4.0907	3.2413	3.2413	4.4908	4.4908	2.1687	1.1028	2.6839	2.1005
C5	4.9698	1.4790	1.3459	2.4629		3.7004	5.0005	2.1439	5.6453	5.6453	2.1491	2.1491	2.1101	2.6986	1.1017	4.0271
C6	1.4790	4.9698	2.4629	1.3459	3.7004		2.1439	5.0005	2.1491	2.1491	5.6453	5.6453	2.6986	2.1101	4.0271	1.1017
H7	1.1035	6.4480	4.0907	2.6554	5.0005	2.1439		6.7460	1.7872	1.7872	7.0145	7.0145	4.6711	2.4132	4.8607	3.1165
H8	6.4480	1.1035	2.6554	4.0907	2.1439	5.0005	6.7460		7.0145	7.0145	1.7872	1.7872	2.4132	4.6711	3.1165	4.8607
H9	1.1064	6.9611	4.4908	3.2413	5.6453	2.1491	1.7872	7.0145		1.7673	7.4940	7.6996	4.7102	3.5135	5.7908	2.5871
H10	1.1064	6.9611	4.4908	3.2413	5.6453	2.1491	1.7872	7.0145	1.7673		7.6996	7.4940	4.7102	3.5135	5.7908	2.5871
H11	6.9611	1.1064	3.2413	4.4908	2.1491	5.6453	7.0145	1.7872	7.4940	7.6996		1.7673	3.5135	4.7102	2.5871	5.7908
H12	6.9611	1.1064	3.2413	4.4908	2.1491	5.6453	7.0145	1.7872	7.6996	7.4940	1.7673		3.5135	4.7102	2.5871	5.7908
H13	4.1769	2.7352	1.1028	2.1687	2.1101	2.6986	4.6711	2.4132	4.7102	4.7102	3.5135	3.5135		3.1268	3.0794	2.4475
H14	2.7352	4.1769	2.1687	1.1028	2.6986	2.1101	2.4132	4.6711	3.5135	3.5135	4.7102	4.7102	3.1268		2.4475	3.0794
H15	5.0734	2.2101	2.1005	2.6839	1.1017	4.0271	4.8607	3.1165	5.7908	5.7908	2.5871	2.5871	3.0794	2.4475		4.6010
H16	2.2101	5.0734	2.6839	2.1005	4.0271	1.1017	3.1165	4.8607	2.5871	2.5871	5.7908	5.7908	2.4475	3.0794	4.6010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.036	C1	C6	H16	117.076
C2	C5	C3	125.036	C2	C5	H15	117.076
C3	C4	C6	124.563	C3	C4	H14	116.748
C3	C5	H15	117.887	C4	C3	C5	124.563
C4	C3	H13	116.748	C4	C6	H16	117.887
C5	C2	H8	111.405	C5	C2	H11	111.645
C5	C2	H12	111.645	C5	C3	H13	118.688
C6	C1	H7	111.405	C6	C1	H9	111.645
C6	C1	H10	111.645	C6	C4	H14	118.688
H7	C1	H9	107.942	H7	C1	H10	107.942
H8	C2	H11	107.942	H8	C2	H12	107.942
H9	C1	H10	106.005	H11	C2	H12	106.005

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

using model chemistry: LSDA/6-31+G**

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	-0.869
2	C	-0.869
3	C	-0.020
4	C	-0.020
5	C	0.022
6	C	0.022
7	H	0.187
8	H	0.187
9	H	0.197
10	H	0.197
11	H	0.197
12	H	0.197
13	H	0.136
14	H	0.136
15	H	0.150
16	H	0.150

	x	y	z
x	9.932	-0.972	0.000
y	-0.972	20.876	0.000
z	0.000	0.000	7.729

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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