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	hartrees
Energy at 0K	-39.821670
Energy at 298.15K	-39.831404
HF Energy	-39.821670
Nuclear repulsion energy	115.092856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3115	19.23
2	A	3101	3022	1.67
3	A	3086	3008	69.42
4	A	3050	2973	30.35
5	A	2967	2892	14.17
6	A	1671	1628	6.86
7	A	1506	1467	1.88
8	A	1458	1421	3.45
9	A	1363	1328	0.86
10	A	1322	1288	0.64
11	A	1243	1211	0.15
12	A	1091	1063	0.14
13	A	1028	1002	5.10
14	A	1026	1000	6.34
15	A	961	936	25.57
16	A	945	920	3.61
17	A	792	772	0.39
18	A	629	613	8.61
19	A	411	401	0.00
20	A	344	335	0.18
21	A	95	92	0.04
22	A	70	68	0.04
23	B	3197	3115	59.86
24	B	3100	3021	18.00
25	B	3085	3006	20.15
26	B	3029	2952	9.05
27	B	2969	2894	66.25
28	B	1674	1631	23.26
29	B	1520	1481	11.50
30	B	1460	1423	0.56
31	B	1328	1294	0.47
32	B	1309	1275	0.53
33	B	1288	1255	1.19
34	B	1182	1152	2.53
35	B	1031	1005	26.58
36	B	969	945	7.55
37	B	958	934	91.68
38	B	925	902	0.02
39	B	661	644	25.00
40	B	435	424	1.61
41	B	214	209	0.14
42	B	109	106	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.429	0.655	-0.293
C2	0.429	-0.655	-0.293
C3	0.429	1.912	-0.342
C4	-0.429	-1.912	-0.342
C5	0.433	2.885	0.600
C6	-0.433	-2.885	0.600
H7	-1.099	0.634	-1.170
H8	-1.071	0.671	0.598
H9	1.099	-0.634	-1.170
H10	1.071	-0.671	0.598
H11	1.089	2.008	-1.210
H12	-1.089	-2.008	-1.210
H13	1.073	3.762	0.513
H14	-0.207	2.829	1.481
H15	-1.073	-3.762	0.513
H16	0.207	-2.829	1.481

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5662	1.5219	2.5676	2.5517	3.6511	1.1033	1.0989	2.1822	2.1913	2.2299	2.8928	3.5433	2.8141	4.5362	3.9610
C2	1.5662		2.5676	1.5219	3.6511	2.5517	2.1822	2.1913	1.1033	1.0989	2.8928	2.2299	4.5362	3.9610	3.5433	2.8141
C3	1.5219	2.5676		3.9185	1.3541	4.9636	2.1566	2.1618	2.7592	2.8223	1.0947	4.2918	2.1376	2.1371	5.9309	5.0836
C4	2.5676	1.5219	3.9185		4.9636	1.3541	2.7592	2.8223	2.1566	2.1618	4.2918	1.0947	5.9309	5.0836	2.1376	2.1371
C5	2.5517	3.6511	1.3541	4.9636		5.8345	3.2472	2.6768	3.9941	3.6123	2.1150	5.4341	1.0888	1.0907	6.8158	5.7856
C6	3.6511	2.5517	4.9636	1.3541	5.8345		3.9941	3.6123	3.2472	2.6768	5.4341	2.1150	6.8158	5.7856	1.0888	1.0907
H7	1.1033	2.1822	2.1566	2.7592	3.2472	3.9941		1.7686	2.5364	3.0876	2.5835	2.6418	4.1632	3.5549	4.7068	4.5516
H8	1.0989	2.1913	2.1618	2.8223	2.6768	3.6123	1.7686		3.0876	2.5272	3.1180	3.2318	3.7627	2.4863	4.4334	3.8285
H9	2.1822	1.1033	2.7592	2.1566	3.9941	3.2472	2.5364	3.0876		1.7686	2.6418	2.5835	4.7068	4.5516	4.1632	3.5549
H10	2.1913	1.0989	2.8223	2.1618	3.6123	2.6768	3.0876	2.5272	1.7686		3.2318	3.1180	4.4334	3.8285	3.7627	2.4863
H11	2.2299	2.8928	1.0947	4.2918	2.1150	5.4341	2.5835	3.1180	2.6418	3.2318		4.5681	2.4589	3.0971	6.3977	5.6044
H12	2.8928	2.2299	4.2918	1.0947	5.4341	2.1150	2.6418	3.2318	2.5835	3.1180	4.5681		6.3977	5.6044	2.4589	3.0971
H13	3.5433	4.5362	2.1376	5.9309	1.0888	6.8158	4.1632	3.7627	4.7068	4.4334	2.4589	6.3977		1.8559	7.8236	6.7172
H14	2.8141	3.9610	2.1371	5.0836	1.0907	5.7856	3.5549	2.4863	4.5516	3.8285	3.0971	5.6044	1.8559		6.7172	5.6726
H15	4.5362	3.5433	5.9309	2.1376	6.8158	1.0888	4.7068	4.4334	4.1632	3.7627	6.3977	2.4589	7.8236	6.7172		1.8559
H16	3.9610	2.8141	5.0836	2.1371	5.7856	1.0907	4.5516	3.8285	3.5549	2.4863	5.6044	3.0971	6.7172	5.6726	1.8559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.488	C1	C2	H9	108.417
C1	C2	H10	109.367	C1	C3	C5	124.957
C1	C3	H11	115.951	C2	C1	C3	112.488
C2	C1	H7	108.417	C2	C1	H8	109.367
C2	C4	C6	124.957	C2	C4	H12	115.951
C3	C1	H7	109.436	C3	C1	H8	110.103
C3	C5	H13	121.720	C3	C5	H14	121.516
C4	C2	H9	109.436	C4	C2	H10	110.103
C4	C6	H15	121.720	C4	C6	H16	121.516
C5	C3	H11	119.090	C6	C4	H12	119.090
H7	C1	H8	106.856	H9	C2	H10	106.856
H13	C5	H14	116.764	H15	C6	H16	116.764

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

using model chemistry: B3LYP/CEP-121G

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	-0.382
2	C	-0.382
3	C	0.143
4	C	0.143
5	C	-0.411
6	C	-0.411
7	H	0.137
8	H	0.140
9	H	0.137
10	H	0.140
11	H	0.121
12	H	0.121
13	H	0.118
14	H	0.133
15	H	0.118
16	H	0.133

	x	y	z	Total
	0.000	0.000	-0.317	0.317
CHELPG
AIM
ESP

	x	y	z
x	7.861	1.436	0.000
y	1.436	13.796	0.000
z	0.000	0.000	9.882

<r²>	207.528
(<r²>)^1/2	14.406

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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