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	hartrees
Energy at 0K	-38.690749
Energy at 298.15K	-38.700760
HF Energy	-38.690749
Nuclear repulsion energy	115.989564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3409	3061	23.66
2	A	3344	3003	15.31
3	A	3324	2985	63.18
4	A	3285	2950	52.75
5	A	3215	2887	19.10
6	A	1860	1671	4.65
7	A	1613	1449	4.51
8	A	1573	1412	3.22
9	A	1504	1350	0.29
10	A	1422	1277	0.34
11	A	1346	1208	0.00
12	A	1169	1050	2.18
13	A	1121	1006	10.30
14	A	1113	999	0.27
15	A	1052	945	26.64
16	A	1010	907	0.94
17	A	826	742	0.11
18	A	679	609	7.32
19	A	443	398	0.02
20	A	369	331	0.09
21	A	97	87	0.04
22	A	78	70	0.02
23	B	3408	3061	65.71
24	B	3343	3002	23.85
25	B	3323	2984	15.97
26	B	3264	2931	9.70
27	B	3215	2887	87.06
28	B	1863	1673	17.86
29	B	1626	1460	8.65
30	B	1566	1407	0.12
31	B	1432	1286	0.02
32	B	1416	1272	0.38
33	B	1377	1237	14.85
34	B	1269	1140	1.50
35	B	1130	1015	35.39
36	B	1052	945	96.89
37	B	1013	909	5.38
38	B	987	887	0.47
39	B	714	641	26.94
40	B	456	410	2.01
41	B	234	211	0.32
42	B	111	100	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	0.645	-0.287
C2	0.427	-0.645	-0.287
C3	0.427	1.896	-0.355
C4	-0.427	-1.896	-0.355
C5	0.471	2.841	0.604
C6	-0.471	-2.841	0.604
H7	-1.098	0.624	-1.151
H8	-1.054	0.672	0.605
H9	1.098	-0.624	-1.151
H10	1.054	-0.672	0.605
H11	1.047	2.016	-1.237
H12	-1.047	-2.016	-1.237
H13	1.106	3.713	0.505
H14	-0.127	2.767	1.504
H15	-1.106	-3.713	0.505
H16	0.127	-2.767	1.504

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5482	1.5168	2.5428	2.5335	3.5982	1.0938	1.0899	2.1642	2.1734	2.2262	2.8933	3.5197	2.7930	4.4814	3.8938
C2	1.5482		2.5428	1.5168	3.5982	2.5335	2.1642	2.1734	1.0938	1.0899	2.8933	2.2262	4.4814	3.8938	3.5197	2.7930
C3	1.5168	2.5428		3.8881	1.3461	4.9158	2.1404	2.1483	2.7265	2.8121	1.0846	4.2734	2.1211	2.1263	5.8785	5.0296
C4	2.5428	1.5168	3.8881		4.9158	1.3461	2.7265	2.8121	2.1404	2.1483	4.2734	1.0846	5.8785	5.0296	2.1211	2.1263
C5	2.5335	3.5982	1.3461	4.9158		5.7587	3.2334	2.6512	3.9334	3.5603	2.0975	5.4112	1.0837	1.0832	6.7414	5.6902
C6	3.5982	2.5335	4.9158	1.3461	5.7587		3.9334	3.5603	3.2334	2.6512	5.4112	2.0975	6.7414	5.6902	1.0837	1.0832
H7	1.0938	2.1642	2.1404	2.7265	3.2334	3.9334		1.7567	2.5254	3.0643	2.5590	2.6417	4.1404	3.5480	4.6418	4.4774
H8	1.0899	2.1734	2.1483	2.8121	2.6512	3.5603	1.7567		3.0643	2.4993	3.1005	3.2583	3.7316	2.4619	4.3861	3.7455
H9	2.1642	1.0938	2.7265	2.1404	3.9334	3.2334	2.5254	3.0643		1.7567	2.6417	2.5590	4.6418	4.4774	4.1404	3.5480
H10	2.1734	1.0899	2.8121	2.1483	3.5603	2.6512	3.0643	2.4993	1.7567		3.2583	3.1005	4.3861	3.7455	3.7316	2.4619
H11	2.2262	2.8933	1.0846	4.2734	2.0975	5.4112	2.5590	3.1005	2.6417	3.2583		4.5439	2.4322	3.0750	6.3635	5.5896
H12	2.8933	2.2262	4.2734	1.0846	5.4112	2.0975	2.6417	3.2583	2.5590	3.1005	4.5439		6.3635	5.5896	2.4322	3.0750
H13	3.5197	4.4814	2.1211	5.8785	1.0837	6.7414	4.1404	3.7316	4.6418	4.3861	2.4322	6.3635		1.8474	7.7485	6.6297
H14	2.7930	3.8938	2.1263	5.0296	1.0832	5.6902	3.5480	2.4619	4.4774	3.7455	3.0750	5.5896	1.8474		6.6297	5.5404
H15	4.4814	3.5197	5.8785	2.1211	6.7414	1.0837	4.6418	4.3861	4.1404	3.7316	6.3635	2.4322	7.7485	6.6297		1.8474
H16	3.8938	2.7930	5.0296	2.1263	5.6902	1.0832	4.4774	3.7455	3.5480	2.4619	5.5896	3.0750	6.6297	5.5404	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.113	C1	C2	H9	108.775
C1	C2	H10	109.718	C1	C3	C5	124.388
C1	C3	H11	116.712	C2	C1	C3	112.113
C2	C1	H7	108.775	C2	C1	H8	109.718
C2	C4	C6	124.388	C2	C4	H12	116.712
C3	C1	H7	109.068	C3	C1	H8	109.920
C3	C5	H13	121.228	C3	C5	H14	121.788
C4	C2	H9	109.068	C4	C2	H10	109.920
C4	C6	H15	121.228	C4	C6	H16	121.788
C5	C3	H11	118.897	C6	C4	H12	118.897
H7	C1	H8	107.109	H9	C2	H10	107.109
H13	C5	H14	116.983	H15	C6	H16	116.983

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

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	C	-0.282
2	C	-0.282
3	C	-0.007
4	C	-0.007
5	C	-0.548
6	C	-0.548
7	H	0.087
8	H	0.136
9	H	0.087
10	H	0.136
11	H	0.240
12	H	0.240
13	H	0.165
14	H	0.210
15	H	0.165
16	H	0.210

	x	y	z	Total
	0.000	0.000	-0.252	0.252
CHELPG
AIM
ESP

	x	y	z
x	6.678	1.237	0.000
y	1.237	12.415	0.000
z	0.000	0.000	9.008

<r²>	203.717
(<r²>)^1/2	14.273

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

using model chemistry: HF/CEP-31G*

States and conformations

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