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	hartrees
Energy at 0K	-234.315662
Energy at 298.15K	-234.325417
HF Energy	-234.052487
Nuclear repulsion energy	212.139081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3103	8.81
2	A	3190	3025	1.75
3	A	3171	3008	39.57
4	A	3122	2961	27.72
5	A	3052	2894	9.19
6	A	1734	1644	4.28
7	A	1529	1450	2.18
8	A	1489	1412	1.86
9	A	1401	1329	0.63
10	A	1347	1278	1.11
11	A	1268	1203	0.17
12	A	1111	1054	0.06
13	A	1054	999	0.82
14	A	1040	987	8.98
15	A	967	917	0.00
16	A	941	892	15.90
17	A	799	757	0.37
18	A	640	607	5.94
19	A	422	400	0.01
20	A	353	334	0.07
21	A	99	94	0.02
22	A	75	71	0.02
23	B	3272	3103	31.12
24	B	3189	3025	9.48
25	B	3171	3007	14.43
26	B	3105	2944	6.20
27	B	3056	2898	42.62
28	B	1737	1647	10.49
29	B	1543	1463	5.28
30	B	1491	1414	0.14
31	B	1355	1285	0.54
32	B	1338	1269	0.03
33	B	1301	1234	4.48
34	B	1204	1142	1.77
35	B	1044	990	21.32
36	B	983	932	4.16
37	B	950	901	0.14
38	B	941	892	58.63
39	B	668	633	16.45
40	B	441	418	1.73
41	B	221	209	0.19
42	B	115	109	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.645	-0.303
C2	0.423	-0.645	-0.303
C3	0.423	1.884	-0.341
C4	-0.423	-1.884	-0.341
C5	0.446	2.824	0.607
C6	-0.446	-2.824	0.607
H7	-1.090	0.627	-1.175
H8	-1.065	0.657	0.585
H9	1.090	-0.627	-1.175
H10	1.065	-0.657	0.585
H11	1.070	1.994	-1.211
H12	-1.070	-1.994	-1.211
H13	1.085	3.697	0.532
H14	-0.180	2.753	1.492
H15	-1.085	-3.697	0.532
H16	0.180	-2.753	1.492

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5421	1.5015	2.5293	2.5164	3.5862	1.0986	1.0952	2.1606	2.1670	2.2079	2.8646	3.5055	2.7795	4.4706	3.8898
C2	1.5421		2.5293	1.5015	3.5862	2.5164	2.1606	2.1670	1.0986	1.0952	2.8646	2.2079	4.4706	3.8898	3.5055	2.7795
C3	1.5015	2.5293		3.8625	1.3348	4.8809	2.1373	2.1392	2.7289	2.7799	1.0898	4.2459	2.1180	2.1159	5.8472	4.9926
C4	2.5293	1.5015	3.8625		4.8809	1.3348	2.7289	2.7799	2.1373	2.1392	4.2459	1.0898	5.8472	4.9926	2.1180	2.1159
C5	2.5164	3.5862	1.3348	4.8809		5.7184	3.2192	2.6416	3.9370	3.5361	2.0937	5.3681	1.0846	1.0862	6.6991	5.6537
C6	3.5862	2.5164	4.8809	1.3348	5.7184		3.9370	3.5361	3.2192	2.6416	5.3681	2.0937	6.6991	5.6537	1.0846	1.0862
H7	1.0986	2.1606	2.1373	2.7289	3.2192	3.9370		1.7604	2.5152	3.0644	2.5567	2.6211	4.1319	3.5303	4.6487	4.4891
H8	1.0952	2.1670	2.1392	2.7799	2.6416	3.5361	1.7604		3.0644	2.5025	3.0933	3.2022	3.7236	2.4493	4.3548	3.7423
H9	2.1606	1.0986	2.7289	2.1373	3.9370	3.2192	2.5152	3.0644		1.7604	2.6211	2.5567	4.6487	4.4891	4.1319	3.5303
H10	2.1670	1.0952	2.7799	2.1392	3.5361	2.6416	3.0644	2.5025	1.7604		3.2022	3.0933	4.3548	3.7423	3.7236	2.4493
H11	2.2079	2.8646	1.0898	4.2459	2.0937	5.3681	2.5567	3.0933	2.6211	3.2022		4.5256	2.4370	3.0732	6.3301	5.5349
H12	2.8646	2.2079	4.2459	1.0898	5.3681	2.0937	2.6211	3.2022	2.5567	3.0933	4.5256		6.3301	5.5349	2.4370	3.0732
H13	3.5055	4.4706	2.1180	5.8472	1.0846	6.6991	4.1319	3.7236	4.6487	4.3548	2.4370	6.3301		1.8473	7.7063	6.5842
H14	2.7795	3.8898	2.1159	4.9926	1.0862	5.6537	3.5303	2.4493	4.4891	3.7423	3.0732	5.5349	1.8473		6.5842	5.5187
H15	4.4706	3.5055	5.8472	2.1180	6.6991	1.0846	4.6487	4.3548	4.1319	3.7236	6.3301	2.4370	7.7063	6.5842		1.8473
H16	3.8898	2.7795	4.9926	2.1159	5.6537	1.0862	4.4891	3.7423	3.5303	2.4493	5.5349	3.0732	6.5842	5.5187	1.8473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.400	C1	C2	H9	108.643
C1	C2	H10	109.334	C1	C3	C5	124.952
C1	C3	H11	115.960	C2	C1	C3	112.400
C2	C1	H7	108.643	C2	C1	H8	109.334
C2	C4	C6	124.952	C2	C4	H12	115.960
C3	C1	H7	109.608	C3	C1	H8	109.956
C3	C5	H13	121.849	C3	C5	H14	121.516
C4	C2	H9	109.608	C4	C2	H10	109.956
C4	C6	H15	121.849	C4	C6	H16	121.516
C5	C3	H11	119.081	C6	C4	H12	119.081
H7	C1	H8	106.731	H9	C2	H10	106.731
H13	C5	H14	116.634	H15	C6	H16	116.634

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C6H10 (1,5-Hexadiene)

using model chemistry: B2PLYP=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)