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	hartrees
Energy at 0K	-233.084359
Energy at 298.15K	-233.094190
Nuclear repulsion energy	209.380218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3276	2982	0.00
2	A_g	3272	2979	0.00
3	A_g	3224	2935	0.00
4	A_g	3149	2867	0.00
5	A_g	1887	1718	0.00
6	A_g	1610	1466	0.00
7	A_g	1541	1402	0.00
8	A_g	1469	1338	0.00
9	A_g	1432	1304	0.00
10	A_g	1274	1160	0.00
11	A_g	1163	1059	0.00
12	A_g	1000	910	0.00
13	A_g	458	417	0.00
14	A_g	358	326	0.00
15	A_u	3188	2903	61.54
16	A_u	1596	1453	11.75
17	A_u	1171	1066	6.45
18	A_u	1121	1021	83.74
19	A_u	850	774	2.11
20	A_u	258	235	1.06
21	A_u	178	162	0.32
22	A_u	108	98	1.96
23	B_g	3188	2903	0.00
24	B_g	1596	1453	0.00
25	B_g	1173	1068	0.00
26	B_g	1072	976	0.00
27	B_g	963	876	0.00
28	B_g	367	334	0.00
29	B_g	211	192	0.00
30	B_u	3285	2991	71.11
31	B_u	3269	2976	22.07
32	B_u	3224	2935	38.56
33	B_u	3148	2866	110.90
34	B_u	1827	1663	3.68
35	B_u	1606	1462	18.02
36	B_u	1534	1397	14.39
37	B_u	1445	1315	3.00
38	B_u	1369	1247	3.81
39	B_u	1169	1064	1.41
40	B_u	994	905	20.71
41	B_u	582	530	0.27
42	B_u	151	138	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.317	-3.160	0.000
C2	0.317	3.160	0.000
C3	0.325	0.656	0.000
C4	-0.325	-0.656	0.000
C5	-0.325	1.806	0.000
C6	0.325	-1.806	0.000
H7	-1.397	-3.086	0.000
H8	1.397	3.086	0.000
H9	-0.016	-3.731	0.873
H10	-0.016	-3.731	-0.873
H11	0.016	3.731	0.873
H12	0.016	3.731	-0.873
H13	1.402	0.658	0.000
H14	-1.402	-0.658	0.000
H15	-1.403	1.792	0.000
H16	1.403	-1.792	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3519	3.8696	2.5042	4.9661	1.4984	1.0824	6.4770	1.0854	1.0854	6.9539	6.9539	4.1869	2.7276	5.0692	2.1978
C2	6.3519		2.5042	3.8696	1.4984	4.9661	6.4770	1.0824	6.9539	6.9539	1.0854	1.0854	2.7276	4.1869	2.1978	5.0692
C3	3.8696	2.5042		1.4638	1.3208	2.4619	4.1190	2.6561	4.4857	4.4857	3.2113	3.2113	1.0775	2.1697	2.0673	2.6744
C4	2.5042	3.8696	1.4638		2.4619	1.3208	2.6561	4.1190	3.2113	3.2113	4.4857	4.4857	2.1697	1.0775	2.6744	2.0673
C5	4.9661	1.4984	1.3208	2.4619		3.6699	5.0081	2.1453	5.6137	5.6137	2.1407	2.1407	2.0739	2.6889	1.0781	3.9908
C6	1.4984	4.9661	2.4619	1.3208	3.6699		2.1453	5.0081	2.1407	2.1407	5.6137	5.6137	2.6889	2.0739	3.9908	1.0781
H7	1.0824	6.4770	4.1190	2.6561	5.0081	2.1453		6.7749	1.7564	1.7564	7.0162	7.0162	4.6744	2.4284	4.8776	3.0844
H8	6.4770	1.0824	2.6561	4.1190	2.1453	5.0081	6.7749		7.0162	7.0162	1.7564	1.7564	2.4284	4.6744	3.0844	4.8776
H9	1.0854	6.9539	4.4857	3.2113	5.6137	2.1407	1.7564	7.0162		1.7452	7.4618	7.6632	4.6937	3.4826	5.7604	2.5563
H10	1.0854	6.9539	4.4857	3.2113	5.6137	2.1407	1.7564	7.0162	1.7452		7.6632	7.4618	4.6937	3.4826	5.7604	2.5563
H11	6.9539	1.0854	3.2113	4.4857	2.1407	5.6137	7.0162	1.7564	7.4618	7.6632		1.7452	3.4826	4.6937	2.5563	5.7604
H12	6.9539	1.0854	3.2113	4.4857	2.1407	5.6137	7.0162	1.7564	7.6632	7.4618	1.7452		3.4826	4.6937	2.5563	5.7604
H13	4.1869	2.7276	1.0775	2.1697	2.0739	2.6889	4.6744	2.4284	4.6937	4.6937	3.4826	3.4826		3.0975	3.0254	2.4492
H14	2.7276	4.1869	2.1697	1.0775	2.6889	2.0739	2.4284	4.6744	3.4826	3.4826	4.6937	4.6937	3.0975		2.4492	3.0254
H15	5.0692	2.1978	2.0673	2.6744	1.0781	3.9908	4.8776	3.0844	5.7604	5.7604	2.5563	2.5563	3.0254	2.4492		4.5507
H16	2.1978	5.0692	2.6744	2.0673	3.9908	1.0781	3.0844	4.8776	2.5563	2.5563	5.7604	5.7604	2.4492	3.0254	4.5507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.191	C1	C6	H16	116.125
C2	C5	C3	125.191	C2	C5	H15	116.125
C3	C4	C6	124.211	C3	C4	H14	116.427
C3	C5	H15	118.684	C4	C3	C5	124.211
C4	C3	H13	116.427	C4	C6	H16	118.684
C5	C2	H8	111.434	C5	C2	H11	110.878
C5	C2	H12	110.878	C5	C3	H13	119.362
C6	C1	H7	111.434	C6	C1	H9	110.878
C6	C1	H10	110.878	C6	C4	H14	119.362
H7	C1	H9	108.234	H7	C1	H10	108.234
H8	C2	H11	108.234	H8	C2	H12	108.234
H9	C1	H10	107.021	H11	C2	H12	107.021

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.806
2	C	-0.806
3	C	-0.060
4	C	-0.060
5	C	-0.496
6	C	-0.496
7	H	0.297
8	H	0.297
9	H	0.279
10	H	0.279
11	H	0.279
12	H	0.279
13	H	0.254
14	H	0.254
15	H	0.254
16	H	0.254

	x	y	z
x	9.552	-1.271	0.000
y	-1.271	18.439	0.000
z	0.000	0.000	7.975

<r²>	288.331
(<r²>)^1/2	16.980

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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