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	hartrees
Energy at 0K	-234.674865
Energy at 298.15K	-234.684554
HF Energy	-234.674865
Nuclear repulsion energy	211.985282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3091	14.06
2	A	3129	3014	0.53
3	A	3116	3001	64.91
4	A	3075	2962	29.15
5	A	3005	2895	12.58
6	A	1708	1645	6.29
7	A	1501	1446	3.09
8	A	1465	1411	2.06
9	A	1367	1317	0.48
10	A	1333	1284	1.17
11	A	1253	1207	0.09
12	A	1092	1052	0.08
13	A	1034	996	4.76
14	A	1022	985	7.14
15	A	950	915	0.07
16	A	932	898	19.40
17	A	780	752	0.29
18	A	631	607	7.65
19	A	408	393	0.02
20	A	342	329	0.14
21	A	99	95	0.02
22	A	74	71	0.03
23	B	3209	3091	46.08
24	B	3128	3013	17.12
25	B	3115	3001	17.51
26	B	3057	2945	11.51
27	B	3008	2897	49.96
28	B	1711	1648	18.81
29	B	1516	1460	7.90
30	B	1469	1415	0.16
31	B	1340	1290	0.87
32	B	1323	1274	0.25
33	B	1278	1231	3.84
34	B	1185	1141	1.98
35	B	1035	997	27.66
36	B	961	926	5.43
37	B	934	899	10.12
38	B	932	898	58.97
39	B	658	634	23.49
40	B	427	411	1.80
41	B	214	206	0.22
42	B	116	112	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.647	-0.301
C2	0.424	-0.647	-0.301
C3	0.424	1.887	-0.339
C4	-0.424	-1.887	-0.339
C5	0.448	2.828	0.605
C6	-0.448	-2.828	0.605
H7	-1.086	0.631	-1.178
H8	-1.070	0.658	0.582
H9	1.086	-0.631	-1.178
H10	1.070	-0.658	0.582
H11	1.071	1.996	-1.210
H12	-1.071	-1.996	-1.210
H13	1.088	3.701	0.526
H14	-0.178	2.761	1.492
H15	-1.088	-3.701	0.526
H16	0.178	-2.761	1.492

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5472	1.5022	2.5344	2.5172	3.5914	1.0988	1.0949	2.1634	2.1719	2.2086	2.8688	3.5066	2.7833	4.4757	3.8983
C2	1.5472		2.5344	1.5022	3.5914	2.5172	2.1634	2.1719	1.0988	1.0949	2.8688	2.2086	4.4757	3.8983	3.5066	2.7833
C3	1.5022	2.5344		3.8679	1.3327	4.8866	2.1360	2.1421	2.7352	2.7829	1.0908	4.2508	2.1164	2.1160	5.8530	5.0019
C4	2.5344	1.5022	3.8679		4.8866	1.3327	2.7352	2.7829	2.1360	2.1421	4.2508	1.0908	5.8530	5.0019	2.1164	2.1160
C5	2.5172	3.5914	1.3327	4.8866		5.7262	3.2187	2.6478	3.9430	3.5414	2.0915	5.3730	1.0857	1.0874	6.7075	5.6656
C6	3.5914	2.5172	4.8866	1.3327	5.7262		3.9430	3.5414	3.2187	2.6478	5.3730	2.0915	6.7075	5.6656	1.0857	1.0874
H7	1.0988	2.1634	2.1360	2.7352	3.2187	3.9430		1.7609	2.5113	3.0674	2.5526	2.6267	4.1301	3.5349	4.6546	4.4980
H8	1.0949	2.1719	2.1421	2.7829	2.6478	3.5414	1.7609		3.0674	2.5127	3.0958	3.2029	3.7307	2.4589	4.3598	3.7522
H9	2.1634	1.0988	2.7352	2.1360	3.9430	3.2187	2.5113	3.0674		1.7609	2.6267	2.5526	4.6546	4.4980	4.1301	3.5349
H10	2.1719	1.0949	2.7829	2.1421	3.5414	2.6478	3.0674	2.5127	1.7609		3.2029	3.0958	4.3598	3.7522	3.7307	2.4589
H11	2.2086	2.8688	1.0908	4.2508	2.0915	5.3730	2.5526	3.0958	2.6267	3.2029		4.5298	2.4333	3.0734	6.3347	5.5435
H12	2.8688	2.2086	4.2508	1.0908	5.3730	2.0915	2.6267	3.2029	2.5526	3.0958	4.5298		6.3347	5.5435	2.4333	3.0734
H13	3.5066	4.4757	2.1164	5.8530	1.0857	6.7075	4.1301	3.7307	4.6546	4.3598	2.4333	6.3347		1.8490	7.7153	6.5973
H14	2.7833	3.8983	2.1160	5.0019	1.0874	5.6656	3.5349	2.4589	4.4980	3.7522	3.0734	5.5435	1.8490		6.5973	5.5342
H15	4.4757	3.5066	5.8530	2.1164	6.7075	1.0857	4.6546	4.3598	4.1301	3.7307	6.3347	2.4333	7.7153	6.5973		1.8490
H16	3.8983	2.7833	5.0019	2.1160	5.6656	1.0874	4.4980	3.7522	3.5349	2.4589	5.5435	3.0734	6.5973	5.5342	1.8490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.419	C1	C2	H9	108.505
C1	C2	H10	109.384	C1	C3	C5	125.122
C1	C3	H11	115.898	C2	C1	C3	112.419
C2	C1	H7	108.505	C2	C1	H8	109.384
C2	C4	C6	125.122	C2	C4	H12	115.898
C3	C1	H7	109.432	C3	C1	H8	110.151
C3	C5	H13	121.790	C3	C5	H14	121.599
C4	C2	H9	109.432	C4	C2	H10	110.151
C4	C6	H15	121.790	C4	C6	H16	121.599
C5	C3	H11	118.975	C6	C4	H12	118.975
H7	C1	H8	106.776	H9	C2	H10	106.776
H13	C5	H14	116.610	H15	C6	H16	116.610

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

using model chemistry: TPSSh/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	-0.432
2	C	-0.432
3	C	-0.152
4	C	-0.152
5	C	-0.414
6	C	-0.414
7	H	0.210
8	H	0.213
9	H	0.210
10	H	0.213
11	H	0.179
12	H	0.179
13	H	0.201
14	H	0.195
15	H	0.201
16	H	0.195

	x	y	z	Total
	0.000	0.000	-0.250	0.250
CHELPG
AIM
ESP

	x	y	z
x	7.606	1.547	0.000
y	1.547	13.385	0.000
z	0.000	0.000	9.469

<r²>	254.469
(<r²>)^1/2	15.952

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

using model chemistry: TPSSh/6-311G*

States and conformations

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