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	hartrees
Energy at 0K	-234.358577
Energy at 298.15K	-234.368163
HF Energy	-234.358577
Nuclear repulsion energy	211.672578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3125	7.50
2	A	3062	3041	3.14
3	A	3047	3026	37.10
4	A	3006	2985	18.23
5	A	2935	2915	7.17
6	A	1657	1646	6.50
7	A	1425	1415	3.47
8	A	1398	1388	2.24
9	A	1305	1296	0.19
10	A	1280	1272	1.23
11	A	1201	1193	0.01
12	A	1058	1051	0.01
13	A	1006	999	0.49
14	A	995	988	9.64
15	A	922	916	0.35
16	A	904	897	18.50
17	A	761	756	0.50
18	A	618	614	7.91
19	A	401	398	0.00
20	A	338	336	0.10
21	A	98	97	0.04
22	A	71	71	0.06
23	B	3147	3125	26.03
24	B	3062	3041	7.97
25	B	3046	3025	14.57
26	B	2989	2968	8.13
27	B	2940	2920	32.79
28	B	1660	1649	25.28
29	B	1439	1429	8.86
30	B	1402	1393	0.17
31	B	1285	1276	0.98
32	B	1265	1256	0.57
33	B	1225	1217	1.76
34	B	1143	1135	2.50
35	B	998	991	21.13
36	B	932	926	6.30
37	B	910	904	0.87
38	B	904	898	59.12
39	B	644	640	20.14
40	B	424	422	2.03
41	B	211	210	0.22
42	B	115	114	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.648	-0.290
C2	0.422	-0.648	-0.290
C3	0.422	1.887	-0.336
C4	-0.422	-1.887	-0.336
C5	0.431	2.847	0.592
C6	-0.431	-2.847	0.592
H7	-1.090	0.626	-1.169
H8	-1.070	0.665	0.600
H9	1.090	-0.626	-1.169
H10	1.070	-0.665	0.600
H11	1.083	1.982	-1.205
H12	-1.083	-1.982	-1.205
H13	1.073	3.724	0.503
H14	-0.209	2.790	1.475
H15	-1.073	-3.724	0.503
H16	0.209	-2.790	1.475

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5457	1.4991	2.5347	2.5181	3.6042	1.1047	1.1007	2.1632	2.1768	2.2093	2.8619	3.5107	2.7838	4.4905	3.9156
C2	1.5457		2.5347	1.4991	3.6042	2.5181	2.1632	2.1768	1.1047	1.1007	2.8619	2.2093	4.4905	3.9156	3.5107	2.7838
C3	1.4991	2.5347		3.8661	1.3354	4.8983	2.1374	2.1426	2.7298	2.7940	1.0964	4.2407	2.1224	2.1200	5.8664	5.0195
C4	2.5347	1.4991	3.8661		4.8983	1.3354	2.7298	2.7940	2.1374	2.1426	4.2407	1.0964	5.8664	5.0195	2.1224	2.1200
C5	2.5181	3.6042	1.3354	4.8983		5.7587	3.2170	2.6483	3.9488	3.5695	2.0981	5.3702	1.0905	1.0926	6.7414	5.7100
C6	3.6042	2.5181	4.8983	1.3354	5.7587		3.9488	3.5695	3.2170	2.6483	5.3702	2.0981	6.7414	5.7100	1.0905	1.0926
H7	1.1047	2.1632	2.1374	2.7298	3.2170	3.9488		1.7692	2.5137	3.0755	2.5617	2.6078	4.1321	3.5287	4.6598	4.5107
H8	1.1007	2.1768	2.1426	2.7940	2.6483	3.5695	1.7692		3.0755	2.5192	3.1025	3.2038	3.7360	2.4540	4.3900	3.7869
H9	2.1632	1.1047	2.7298	2.1374	3.9488	3.2170	2.5137	3.0755		1.7692	2.6078	2.5617	4.6598	4.5107	4.1321	3.5287
H10	2.1768	1.1007	2.7940	2.1426	3.5695	2.6483	3.0755	2.5192	1.7692		3.2038	3.1025	4.3900	3.7869	3.7360	2.4540
H11	2.2093	2.8619	1.0964	4.2407	2.0981	5.3702	2.5617	3.1025	2.6078	3.2038		4.5169	2.4397	3.0834	6.3342	5.5425
H12	2.8619	2.2093	4.2407	1.0964	5.3702	2.0981	2.6078	3.2038	2.5617	3.1025	4.5169		6.3342	5.5425	2.4397	3.0834
H13	3.5107	4.4905	2.1224	5.8664	1.0905	6.7414	4.1321	3.7360	4.6598	4.3900	2.4397	6.3342		1.8607	7.7509	6.6425
H14	2.7838	3.9156	2.1200	5.0195	1.0926	5.7100	3.5287	2.4540	4.5107	3.7869	3.0834	5.5425	1.8607		6.6425	5.5958
H15	4.4905	3.5107	5.8664	2.1224	6.7414	1.0905	4.6598	4.3900	4.1321	3.7360	6.3342	2.4397	7.7509	6.6425		1.8607
H16	3.9156	2.7838	5.0195	2.1200	5.7100	1.0926	4.5107	3.7869	3.5287	2.4540	5.5425	3.0834	6.6425	5.5958	1.8607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.700	C1	C2	H9	108.256
C1	C2	H10	109.532	C1	C3	C5	125.240
C1	C3	H11	115.821	C2	C1	C3	112.700
C2	C1	H7	108.256	C2	C1	H8	109.532
C2	C4	C6	125.240	C2	C4	H12	115.821
C3	C1	H7	109.411	C3	C1	H8	110.061
C3	C5	H13	121.737	C3	C5	H14	121.330
C4	C2	H9	109.411	C4	C2	H10	110.061
C4	C6	H15	121.737	C4	C6	H16	121.330
C5	C3	H11	118.934	C6	C4	H12	118.934
H7	C1	H8	106.684	H9	C2	H10	106.684
H13	C5	H14	116.933	H15	C6	H16	116.933

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

using model chemistry: PBEPBE/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	-0.118
2	C	-0.118
3	C	-0.093
4	C	-0.093
5	C	-0.256
6	C	-0.256
7	H	0.088
8	H	0.082
9	H	0.088
10	H	0.082
11	H	0.092
12	H	0.092
13	H	0.107
14	H	0.098
15	H	0.107
16	H	0.098

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

	x	y	z
x	8.635	1.496	0.000
y	1.496	14.787	0.000
z	0.000	0.000	10.175

<r²>	255.951
(<r²>)^1/2	15.998

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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