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	hartrees
Energy at 0K	-233.071040
Energy at 298.15K	-233.081196
HF Energy	-233.071040
Nuclear repulsion energy	213.387798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3354	3054	9.75
2	A	3279	2985	0.05
3	A	3266	2973	44.19
4	A	3209	2922	29.22
5	A	3144	2862	14.04
6	A	1837	1673	7.44
7	A	1604	1460	4.90
8	A	1573	1432	2.89
9	A	1497	1363	0.31
10	A	1428	1300	0.31
11	A	1345	1224	0.00
12	A	1179	1073	0.78
13	A	1125	1024	5.61
14	A	1099	1001	2.15
15	A	1068	972	28.25
16	A	1019	928	1.41
17	A	842	767	0.10
18	A	682	621	7.92
19	A	445	406	0.02
20	A	375	342	0.05
21	A	103	94	0.05
22	A	82	75	0.04
23	B	3354	3054	31.18
24	B	3279	2985	8.52
25	B	3265	2972	11.77
26	B	3190	2904	11.89
27	B	3143	2862	41.51
28	B	1840	1675	28.45
29	B	1617	1472	8.28
30	B	1573	1432	0.44
31	B	1437	1308	0.16
32	B	1416	1289	0.14
33	B	1385	1261	9.38
34	B	1273	1159	0.80
35	B	1135	1033	18.26
36	B	1068	972	85.85
37	B	1037	944	8.14
38	B	987	899	0.30
39	B	722	657	20.99
40	B	469	427	2.40
41	B	232	212	0.26
42	B	123	112	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.642	-0.285
C2	0.421	-0.642	-0.285
C3	0.421	1.883	-0.330
C4	-0.421	-1.883	-0.330
C5	0.430	2.830	0.583
C6	-0.430	-2.830	0.583
H7	-1.078	0.629	-1.152
H8	-1.057	0.659	0.592
H9	1.078	-0.629	-1.152
H10	1.057	-0.659	0.592
H11	1.068	1.983	-1.188
H12	-1.068	-1.983	-1.188
H13	1.061	3.694	0.488
H14	-0.195	2.779	1.457
H15	-1.061	-3.694	0.488
H16	0.195	-2.779	1.457

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5352	1.5010	2.5249	2.5038	3.5789	1.0872	1.0835	2.1479	2.1557	2.1980	2.8498	3.4803	2.7663	4.4504	3.8874
C2	1.5352		2.5249	1.5010	3.5789	2.5038	2.1479	2.1557	1.0872	1.0835	2.8498	2.1980	4.4504	3.8874	3.4803	2.7663
C3	1.5010	2.5249		3.8589	1.3160	4.8758	2.1203	2.1293	2.7231	2.7779	1.0783	4.2307	2.0880	2.0918	5.8283	4.9974
C4	2.5249	1.5010	3.8589		4.8758	1.3160	2.7231	2.7779	2.1203	2.1293	4.2307	1.0783	5.8283	4.9974	2.0880	2.0918
C5	2.5038	3.5789	1.3160	4.8758		5.7256	3.1826	2.6316	3.9237	3.5453	2.0638	5.3430	1.0737	1.0753	6.6932	5.6814
C6	3.5789	2.5038	4.8758	1.3160	5.7256		3.9237	3.5453	3.1826	2.6316	5.3430	2.0638	6.6932	5.6814	1.0737	1.0753
H7	1.0872	2.1479	2.1203	2.7231	3.1826	3.9237		1.7438	2.4966	3.0428	2.5380	2.6124	4.0816	3.4934	4.6237	4.4760
H8	1.0835	2.1557	2.1293	2.7779	2.6316	3.5453	1.7438		3.0428	2.4915	3.0716	3.1856	3.7023	2.4461	4.3544	3.7593
H9	2.1479	1.0872	2.7231	2.1203	3.9237	3.1826	2.4966	3.0428		1.7438	2.6124	2.5380	4.6237	4.4760	4.0816	3.4934
H10	2.1557	1.0835	2.7779	2.1293	3.5453	2.6316	3.0428	2.4915	1.7438		3.1856	3.0716	4.3544	3.7593	3.7023	2.4461
H11	2.1980	2.8498	1.0783	4.2307	2.0638	5.3430	2.5380	3.0716	2.6124	3.1856		4.5048	2.3950	3.0363	6.2905	5.5161
H12	2.8498	2.1980	4.2307	1.0783	5.3430	2.0638	2.6124	3.1856	2.5380	3.0716	4.5048		6.2905	5.5161	2.3950	3.0363
H13	3.4803	4.4504	2.0880	5.8283	1.0737	6.6932	4.0816	3.7023	4.6237	4.3544	2.3950	6.2905		1.8309	7.6867	6.6017
H14	2.7663	3.8874	2.0918	4.9974	1.0753	5.6814	3.4934	2.4461	4.4760	3.7593	3.0363	5.5161	1.8309		6.6017	5.5707
H15	4.4504	3.4803	5.8283	2.0880	6.6932	1.0737	4.6237	4.3544	4.0816	3.7023	6.2905	2.3950	7.6867	6.6017		1.8309
H16	3.8874	2.7663	4.9974	2.0918	5.6814	1.0753	4.4760	3.7593	3.4934	2.4461	5.5161	3.0363	6.6017	5.5707	1.8309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.527	C1	C2	H9	108.780
C1	C2	H10	109.605	C1	C3	C5	125.322
C1	C3	H11	115.937	C2	C1	C3	112.527
C2	C1	H7	108.780	C2	C1	H8	109.605
C2	C4	C6	125.322	C2	C4	H12	115.937
C3	C1	H7	108.964	C3	C1	H8	109.900
C3	C5	H13	121.456	C3	C5	H14	121.700
C4	C2	H9	108.964	C4	C2	H10	109.900
C4	C6	H15	121.456	C4	C6	H16	121.700
C5	C3	H11	118.740	C6	C4	H12	118.740
H7	C1	H8	106.898	H9	C2	H10	106.898
H13	C5	H14	116.844	H15	C6	H16	116.844

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.139
2	C	-0.139
3	C	-0.259
4	C	-0.259
5	C	-1.072
6	C	-1.072
7	H	0.284
8	H	0.201
9	H	0.284
10	H	0.201
11	H	0.236
12	H	0.236
13	H	0.537
14	H	0.212
15	H	0.537
16	H	0.212

	x	y	z	Total
	0.000	0.000	-0.269	0.269
CHELPG
AIM
ESP

	x	y	z
x	8.932	0.836	0.000
y	0.836	14.085	0.000
z	0.000	0.000	10.267

<r²>	253.371
(<r²>)^1/2	15.918

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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