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	hartrees
Energy at 0K	-233.012775
Energy at 298.15K	-233.022897
HF Energy	-233.012775
Nuclear repulsion energy	213.185315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3368	3049	11.34
2	A	3292	2981	0.09
3	A	3276	2966	47.03
4	A	3221	2916	32.77
5	A	3151	2853	15.04
6	A	1861	1685	5.68
7	A	1603	1452	4.17
8	A	1573	1425	2.54
9	A	1497	1356	0.57
10	A	1428	1293	0.66
11	A	1340	1213	0.02
12	A	1177	1066	0.98
13	A	1132	1025	3.96
14	A	1100	996	2.37
15	A	1071	970	19.05
16	A	1017	921	1.11
17	A	839	760	0.18
18	A	684	619	5.79
19	A	445	403	0.01
20	A	374	338	0.01
21	A	103	93	0.01
22	A	82	74	0.03
23	B	3368	3049	34.96
24	B	3292	2981	11.94
25	B	3275	2966	12.62
26	B	3201	2899	10.61
27	B	3151	2853	50.15
28	B	1864	1688	14.11
29	B	1617	1464	5.30
30	B	1572	1424	0.26
31	B	1436	1301	0.08
32	B	1415	1281	0.05
33	B	1380	1250	11.10
34	B	1271	1151	1.02
35	B	1143	1035	13.88
36	B	1071	970	62.09
37	B	1034	937	6.80
38	B	988	895	0.09
39	B	723	655	14.68
40	B	466	422	2.56
41	B	231	210	0.28
42	B	121	110	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.643	-0.293
C2	0.422	-0.643	-0.293
C3	0.422	1.886	-0.331
C4	-0.422	-1.886	-0.331
C5	0.437	2.824	0.591
C6	-0.437	-2.824	0.591
H7	-1.080	0.630	-1.162
H8	-1.061	0.656	0.585
H9	1.080	-0.630	-1.162
H10	1.061	-0.656	0.585
H11	1.066	1.989	-1.192
H12	-1.066	-1.989	-1.192
H13	1.069	3.690	0.505
H14	-0.186	2.767	1.468
H15	-1.069	-3.690	0.505
H16	0.186	-2.767	1.468

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5379	1.5034	2.5287	2.5055	3.5776	1.0896	1.0859	2.1522	2.1584	2.1992	2.8543	3.4855	2.7695	4.4529	3.8854
C2	1.5379		2.5287	1.5034	3.5776	2.5055	2.1522	2.1584	1.0896	1.0859	2.8543	2.1992	4.4529	3.8854	3.4855	2.7695
C3	1.5034	2.5287		3.8650	1.3153	4.8754	2.1268	2.1335	2.7303	2.7765	1.0804	4.2391	2.0913	2.0935	5.8322	4.9939
C4	2.5287	1.5034	3.8650		4.8754	1.3153	2.7303	2.7765	2.1268	2.1335	4.2391	1.0804	5.8322	4.9939	2.0913	2.0935
C5	2.5055	3.5776	1.3153	4.8754		5.7151	3.1911	2.6350	3.9267	3.5359	2.0673	5.3479	1.0758	1.0772	6.6863	5.6648
C6	3.5776	2.5055	4.8754	1.3153	5.7151		3.9267	3.5359	3.1911	2.6350	5.3479	2.0673	6.6863	5.6648	1.0758	1.0772
H7	1.0896	2.1522	2.1268	2.7303	3.1911	3.9267		1.7469	2.5009	3.0481	2.5402	2.6194	4.0939	3.5043	4.6311	4.4789
H8	1.0859	2.1584	2.1335	2.7765	2.6350	3.5359	1.7469		3.0481	2.4957	3.0758	3.1864	3.7080	2.4498	4.3470	3.7488
H9	2.1522	1.0896	2.7303	2.1268	3.9267	3.1911	2.5009	3.0481		1.7469	2.6194	2.5402	4.6311	4.4789	4.0939	3.5043
H10	2.1584	1.0859	2.7765	2.1335	3.5359	2.6350	3.0481	2.4957	1.7469		3.1864	3.0758	4.3470	3.7488	3.7080	2.4498
H11	2.1992	2.8543	1.0804	4.2391	2.0673	5.3479	2.5402	3.0758	2.6194	3.1864		4.5132	2.4036	3.0416	6.3001	5.5197
H12	2.8543	2.1992	4.2391	1.0804	5.3479	2.0673	2.6194	3.1864	2.5402	3.0758	4.5132		6.3001	5.5197	2.4036	3.0416
H13	3.4855	4.4529	2.0913	5.8322	1.0758	6.6863	4.0939	3.7080	4.6311	4.3470	2.4036	6.3001		1.8313	7.6836	6.5877
H14	2.7695	3.8854	2.0935	4.9939	1.0772	5.6648	3.5043	2.4498	4.4789	3.7488	3.0416	5.5197	1.8313		6.5877	5.5461
H15	4.4529	3.4855	5.8322	2.0913	6.6863	1.0758	4.6311	4.3470	4.0939	3.7080	6.3001	2.4036	7.6836	6.5877		1.8313
H16	3.8854	2.7695	4.9939	2.0935	5.6648	1.0772	4.4789	3.7488	3.5043	2.4498	5.5197	3.0416	6.5877	5.5461	1.8313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.490	C1	C2	H9	108.787
C1	C2	H10	109.491	C1	C3	C5	125.329
C1	C3	H11	115.706	C2	C1	C3	112.490
C2	C1	H7	108.787	C2	C1	H8	109.491
C2	C4	C6	125.329	C2	C4	H12	115.706
C3	C1	H7	109.162	C3	C1	H8	109.913
C3	C5	H13	121.675	C3	C5	H14	121.777
C4	C2	H9	109.162	C4	C2	H10	109.913
C4	C6	H15	121.675	C4	C6	H16	121.777
C5	C3	H11	118.963	C6	C4	H12	118.963
H7	C1	H8	106.829	H9	C2	H10	106.829
H13	C5	H14	116.548	H15	C6	H16	116.548

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

using model chemistry: HF/6-31G(2df,p)

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	-0.260
2	C	-0.260
3	C	-0.050
4	C	-0.050
5	C	-0.366
6	C	-0.366
7	H	0.128
8	H	0.135
9	H	0.128
10	H	0.135
11	H	0.131
12	H	0.131
13	H	0.143
14	H	0.139
15	H	0.143
16	H	0.139

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

	x	y	z
x	6.989	1.374	0.000
y	1.374	12.292	0.000
z	0.000	0.000	8.968

<r²>	252.815
(<r²>)^1/2	15.900

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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