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	hartrees
Energy at 0K	-234.297199
Energy at 298.15K	-234.306726
HF Energy	-234.297199
Nuclear repulsion energy	210.717752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3132	8.00
2	A	3080	3045	2.61
3	A	3063	3028	40.21
4	A	3022	2988	18.69
5	A	2946	2913	6.78
6	A	1660	1641	6.38
7	A	1432	1415	3.19
8	A	1403	1387	1.88
9	A	1311	1296	0.15
10	A	1279	1265	1.14
11	A	1202	1188	0.04
12	A	1057	1045	0.01
13	A	1010	998	1.94
14	A	987	976	10.94
15	A	923	912	0.03
16	A	895	885	22.57
17	A	762	753	0.29
18	A	614	607	8.60
19	A	401	397	0.02
20	A	338	335	0.17
21	A	96	95	0.07
22	A	71	70	0.03
23	B	3168	3132	26.63
24	B	3080	3044	7.98
25	B	3063	3028	15.71
26	B	3005	2971	7.20
27	B	2951	2917	36.86
28	B	1663	1644	30.53
29	B	1443	1427	9.75
30	B	1406	1390	0.04
31	B	1285	1270	0.87
32	B	1265	1250	1.02
33	B	1222	1208	2.01
34	B	1143	1130	2.87
35	B	989	978	29.98
36	B	932	921	6.73
37	B	912	902	0.14
38	B	896	885	74.18
39	B	639	632	25.65
40	B	425	420	1.66
41	B	210	208	0.23
42	B	110	109	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.650	-0.287
C2	0.423	-0.650	-0.287
C3	0.423	1.893	-0.340
C4	-0.423	-1.893	-0.340
C5	0.439	2.862	0.593
C6	-0.439	-2.862	0.593
H7	-1.097	0.627	-1.167
H8	-1.070	0.668	0.607
H9	1.097	-0.627	-1.167
H10	1.070	-0.668	0.607
H11	1.080	1.990	-1.217
H12	-1.080	-1.990	-1.217
H13	1.082	3.742	0.497
H14	-0.196	2.808	1.485
H15	-1.082	-3.742	0.497
H16	0.196	-2.808	1.485

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5503	1.5048	2.5436	2.5321	3.6205	1.1085	1.1046	2.1712	2.1830	2.2176	2.8745	3.5274	2.8015	4.5099	3.9342
C2	1.5503		2.5436	1.5048	3.6205	2.5321	2.1712	2.1830	1.1085	1.1046	2.8745	2.2176	4.5099	3.9342	3.5274	2.8015
C3	1.5048	2.5436		3.8800	1.3448	4.9221	2.1437	2.1516	2.7374	2.8064	1.1002	4.2551	2.1337	2.1326	5.8928	5.0479
C4	2.5436	1.5048	3.8800		4.9221	1.3448	2.7374	2.8064	2.1437	2.1516	4.2551	1.1002	5.8928	5.0479	2.1337	2.1326
C5	2.5321	3.6205	1.3448	4.9221		5.7912	3.2325	2.6635	3.9632	3.5859	2.1088	5.3966	1.0942	1.0962	6.7780	5.7449
C6	3.6205	2.5321	4.9221	1.3448	5.7912		3.9632	3.5859	3.2325	2.6635	5.3966	2.1088	6.7780	5.7449	1.0942	1.0962
H7	1.1085	2.1712	2.1437	2.7374	3.2325	3.9632		1.7752	2.5269	3.0859	2.5682	2.6178	4.1493	3.5491	4.6759	4.5283
H8	1.1046	2.1830	2.1516	2.8064	2.6635	3.5859	1.7752		3.0859	2.5232	3.1145	3.2234	3.7547	2.4727	4.4114	3.8018
H9	2.1712	1.1085	2.7374	2.1437	3.9632	3.2325	2.5269	3.0859		1.7752	2.6178	2.5682	4.6759	4.5283	4.1493	3.5491
H10	2.1830	1.1046	2.8064	2.1516	3.5859	2.6635	3.0859	2.5232	1.7752		3.2234	3.1145	4.4114	3.8018	3.7547	2.4727
H11	2.2176	2.8745	1.1002	4.2551	2.1088	5.3966	2.5682	3.1145	2.6178	3.2234		4.5278	2.4512	3.0978	6.3613	5.5764
H12	2.8745	2.2176	4.2551	1.1002	5.3966	2.1088	2.6178	3.2234	2.5682	3.1145	4.5278		6.3613	5.5764	2.4512	3.0978
H13	3.5274	4.5099	2.1337	5.8928	1.0942	6.7780	4.1493	3.7547	4.6759	4.4114	2.4512	6.3613		1.8662	7.7911	6.6832
H14	2.8015	3.9342	2.1326	5.0479	1.0962	5.7449	3.5491	2.4727	4.5283	3.8018	3.0978	5.5764	1.8662		6.6832	5.6296
H15	4.5099	3.5274	5.8928	2.1337	6.7780	1.0942	4.6759	4.4114	4.1493	3.7547	6.3613	2.4512	7.7911	6.6832		1.8662
H16	3.9342	2.8015	5.0479	2.1326	5.7449	1.0962	4.5283	3.8018	3.5491	2.4727	5.5764	3.0978	6.6832	5.6296	1.8662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.726	C1	C2	H9	108.344
C1	C2	H10	109.475	C1	C3	C5	125.303
C1	C3	H11	115.841	C2	C1	C3	112.726
C2	C1	H7	108.344	C2	C1	H8	109.475
C2	C4	C6	125.303	C2	C4	H12	115.841
C3	C1	H7	109.293	C3	C1	H8	110.142
C3	C5	H13	121.713	C3	C5	H14	121.434
C4	C2	H9	109.293	C4	C2	H10	110.142
C4	C6	H15	121.713	C4	C6	H16	121.434
C5	C3	H11	118.853	C6	C4	H12	118.853
H7	C1	H8	106.663	H9	C2	H10	106.663
H13	C5	H14	116.853	H15	C6	H16	116.853

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.553
2	C	-0.553
3	C	0.282
4	C	0.282
5	C	-0.509
6	C	-0.509
7	H	0.175
8	H	0.171
9	H	0.175
10	H	0.171
11	H	0.138
12	H	0.138
13	H	0.151
14	H	0.146
15	H	0.151
16	H	0.146

	x	y	z	Total
	0.000	0.000	-0.280	0.280
CHELPG
AIM
ESP

	x	y	z
x	9.130	1.237	0.000
y	1.237	15.118	0.000
z	0.000	0.000	10.558

<r²>	258.454
(<r²>)^1/2	16.077

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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