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	hartrees
Energy at 0K	-234.622255
Energy at 298.15K	-234.631992
HF Energy	-234.622255
Nuclear repulsion energy	211.286269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3127	8.04
2	A	3133	3039	0.19
3	A	3119	3026	40.49
4	A	3073	2981	24.50
5	A	3001	2911	10.49
6	A	1716	1665	5.16
7	A	1454	1410	3.20
8	A	1429	1386	1.50
9	A	1356	1316	0.17
10	A	1311	1272	1.43
11	A	1233	1196	0.03
12	A	1085	1052	0.00
13	A	1035	1004	1.25
14	A	1026	995	6.98
15	A	948	920	1.32
16	A	937	909	13.37
17	A	788	765	0.39
18	A	634	615	6.09
19	A	414	402	0.00
20	A	350	339	0.03
21	A	99	96	0.04
22	A	76	74	0.03
23	B	3224	3127	27.04
24	B	3133	3039	8.08
25	B	3119	3025	14.19
26	B	3056	2965	8.18
27	B	3003	2913	40.63
28	B	1719	1668	17.23
29	B	1467	1423	5.35
30	B	1431	1388	0.19
31	B	1318	1278	0.55
32	B	1300	1261	0.28
33	B	1261	1223	6.93
34	B	1172	1136	1.86
35	B	1029	998	16.79
36	B	958	929	4.81
37	B	938	910	48.55
38	B	933	905	0.96
39	B	662	642	15.22
40	B	436	423	2.02
41	B	217	211	0.17
42	B	117	113	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.648	-0.294
C2	0.421	-0.648	-0.294
C3	0.421	1.892	-0.336
C4	-0.421	-1.892	-0.336
C5	0.432	2.850	0.596
C6	-0.432	-2.850	0.596
H7	-1.088	0.630	-1.177
H8	-1.075	0.663	0.595
H9	1.088	-0.630	-1.177
H10	1.075	-0.663	0.595
H11	1.081	1.994	-1.208
H12	-1.081	-1.994	-1.208
H13	1.075	3.730	0.506
H14	-0.206	2.790	1.484
H15	-1.075	-3.730	0.506
H16	0.206	-2.790	1.484

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5457	1.5037	2.5407	2.5238	3.6091	1.1071	1.1031	2.1665	2.1786	2.2146	2.8722	3.5178	2.7917	4.4977	3.9205
C2	1.5457		2.5407	1.5037	3.6091	2.5238	2.1665	2.1786	1.1071	1.1031	2.8722	2.2146	4.4977	3.9205	3.5178	2.7917
C3	1.5037	2.5407		3.8777	1.3360	4.9078	2.1403	2.1484	2.7419	2.7969	1.0985	4.2569	2.1237	2.1234	5.8783	5.0278
C4	2.5407	1.5037	3.8777		4.9078	1.3360	2.7419	2.7969	2.1403	2.1484	4.2569	1.0985	5.8783	5.0278	2.1237	2.1234
C5	2.5238	3.6091	1.3360	4.9078		5.7647	3.2225	2.6559	3.9606	3.5709	2.0999	5.3858	1.0931	1.0950	6.7504	5.7132
C6	3.6091	2.5238	4.9078	1.3360	5.7647		3.9606	3.5709	3.2225	2.6559	5.3858	2.0999	6.7504	5.7132	1.0931	1.0950
H7	1.1071	2.1665	2.1403	2.7419	3.2225	3.9606		1.7723	2.5156	3.0809	2.5624	2.6243	4.1374	3.5388	4.6737	4.5225
H8	1.1031	2.1786	2.1484	2.7969	2.6559	3.5709	1.7723		3.0809	2.5256	3.1094	3.2108	3.7460	2.4633	4.3935	3.7883
H9	2.1665	1.1071	2.7419	2.1403	3.9606	3.2225	2.5156	3.0809		1.7723	2.6243	2.5624	4.6737	4.5225	4.1374	3.5388
H10	2.1786	1.1031	2.7969	2.1484	3.5709	2.6559	3.0809	2.5256	1.7723		3.2108	3.1094	4.3935	3.7883	3.7460	2.4633
H11	2.2146	2.8722	1.0985	4.2569	2.0999	5.3858	2.5624	3.1094	2.6243	3.2108		4.5358	2.4397	3.0882	6.3516	5.5582
H12	2.8722	2.2146	4.2569	1.0985	5.3858	2.0999	2.6243	3.2108	2.5624	3.1094	4.5358		6.3516	5.5582	2.4397	3.0882
H13	3.5178	4.4977	2.1237	5.8783	1.0931	6.7504	4.1374	3.7460	4.6737	4.3935	2.4397	6.3516		1.8654	7.7628	6.6492
H14	2.7917	3.9205	2.1234	5.0278	1.0950	5.7132	3.5388	2.4633	4.5225	3.7883	3.0882	5.5582	1.8654		6.6492	5.5944
H15	4.4977	3.5178	5.8783	2.1237	6.7504	1.0931	4.6737	4.3935	4.1374	3.7460	6.3516	2.4397	7.7628	6.6492		1.8654
H16	3.9205	2.7917	5.0278	2.1234	5.7132	1.0950	4.5225	3.7883	3.5388	2.4633	5.5582	3.0882	6.6492	5.5944	1.8654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.849	C1	C2	H9	108.374
C1	C2	H10	109.536	C1	C3	C5	125.334
C1	C3	H11	115.775	C2	C1	C3	112.849
C2	C1	H7	108.374	C2	C1	H8	109.536
C2	C4	C6	125.334	C2	C4	H12	115.775
C3	C1	H7	109.189	C3	C1	H8	110.061
C3	C5	H13	121.603	C3	C5	H14	121.415
C4	C2	H9	109.189	C4	C2	H10	110.061
C4	C6	H15	121.603	C4	C6	H16	121.415
C5	C3	H11	118.888	C6	C4	H12	118.888
H7	C1	H8	106.625	H9	C2	H10	106.625
H13	C5	H14	116.982	H15	C6	H16	116.982

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

using model chemistry: B3LYP/cc-pVDZ

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	0.041
2	C	0.041
3	C	-0.087
4	C	-0.087
5	C	0.022
6	C	0.022
7	H	0.018
8	H	0.005
9	H	0.018
10	H	0.005
11	H	-0.018
12	H	-0.018
13	H	0.014
14	H	0.006
15	H	0.014
16	H	0.006

	x	y	z	Total
	0.000	0.000	-0.285	0.285
CHELPG
AIM
ESP

	x	y	z
x	7.450	1.640	0.000
y	1.640	13.299	0.000
z	0.000	0.000	9.388

<r²>	256.603
(<r²>)^1/2	16.019

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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