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	hartrees
Energy at 0K	-234.421546
Energy at 298.15K	-234.431187
HF Energy	-234.421546
Nuclear repulsion energy	209.547469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3136	15.88
2	A	3077	3054	4.65
3	A	3052	3029	55.32
4	A	3007	2984	26.39
5	A	2928	2906	14.95
6	A	1663	1651	4.86
7	A	1488	1477	1.25
8	A	1454	1443	1.50
9	A	1344	1334	1.07
10	A	1322	1312	0.96
11	A	1232	1223	0.40
12	A	1084	1075	0.01
13	A	1012	1004	5.58
14	A	982	974	2.86
15	A	939	932	3.46
16	A	927	920	16.11
17	A	789	783	0.64
18	A	620	615	6.07
19	A	412	409	0.00
20	A	343	340	0.10
21	A	96	95	0.03
22	A	72	71	0.03
23	B	3160	3136	50.49
24	B	3077	3054	12.68
25	B	3051	3028	21.68
26	B	2990	2967	12.30
27	B	2930	2908	49.15
28	B	1666	1654	14.58
29	B	1503	1492	5.60
30	B	1458	1447	0.26
31	B	1325	1315	0.74
32	B	1299	1289	0.84
33	B	1284	1274	2.08
34	B	1171	1162	2.51
35	B	1013	1006	18.86
36	B	964	957	4.96
37	B	930	923	68.45
38	B	913	906	0.35
39	B	652	647	19.34
40	B	435	432	1.72
41	B	217	215	0.12
42	B	112	111	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	0.659	-0.294
C2	0.427	-0.659	-0.294
C3	0.427	1.911	-0.343
C4	-0.427	-1.911	-0.343
C5	0.450	2.875	0.601
C6	-0.450	-2.875	0.601
H7	-1.102	0.632	-1.174
H8	-1.073	0.672	0.602
H9	1.102	-0.632	-1.174
H10	1.073	-0.672	0.602
H11	1.077	2.007	-1.225
H12	-1.077	-2.007	-1.225
H13	1.093	3.756	0.515
H14	-0.178	2.819	1.496
H15	-1.093	-3.756	0.515
H16	0.178	-2.819	1.496

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5699	1.5173	2.5704	2.5458	3.6446	1.1097	1.1048	2.1865	2.1962	2.2244	2.8973	3.5433	2.8163	4.5365	3.9574
C2	1.5699		2.5704	1.5173	3.6446	2.5458	2.1865	2.1962	1.1097	1.1048	2.8973	2.2244	4.5365	3.9574	3.5433	2.8163
C3	1.5173	2.5704		3.9172	1.3484	4.9564	2.1603	2.1637	2.7600	2.8253	1.0997	4.2890	2.1398	2.1378	5.9295	5.0811
C4	2.5704	1.5173	3.9172		4.9564	1.3484	2.7600	2.8253	2.1603	2.1637	4.2890	1.0997	5.9295	5.0811	2.1398	2.1378
C5	2.5458	3.6446	1.3484	4.9564		5.8192	3.2540	2.6786	3.9841	3.6004	2.1159	5.4310	1.0936	1.0953	6.8078	5.7697
C6	3.6446	2.5458	4.9564	1.3484	5.8192		3.9841	3.6004	3.2540	2.6786	5.4310	2.1159	6.8078	5.7697	1.0936	1.0953
H7	1.1097	2.1865	2.1603	2.7600	3.2540	3.9841		1.7769	2.5418	3.0966	2.5775	2.6400	4.1742	3.5725	4.7016	4.5473
H8	1.1048	2.1962	2.1637	2.8253	2.6786	3.6004	1.7769		3.0966	2.5321	3.1218	3.2422	3.7695	2.4920	4.4280	3.8141
H9	2.1865	1.1097	2.7600	2.1603	3.9841	3.2540	2.5418	3.0966		1.7769	2.6400	2.5775	4.7016	4.5473	4.1742	3.5725
H10	2.1962	1.1048	2.8253	2.1637	3.6004	2.6786	3.0966	2.5321	1.7769		3.2422	3.1218	4.4280	3.8141	3.7695	2.4920
H11	2.2244	2.8973	1.0997	4.2890	2.1159	5.4310	2.5775	3.1218	2.6400	3.2422		4.5558	2.4663	3.1042	6.3985	5.6122
H12	2.8973	2.2244	4.2890	1.0997	5.4310	2.1159	2.6400	3.2422	2.5775	3.1218	4.5558		6.3985	5.6122	2.4663	3.1042
H13	3.5433	4.5365	2.1398	5.9295	1.0936	6.8078	4.1742	3.7695	4.7016	4.4280	2.4663	6.3985		1.8588	7.8224	6.7097
H14	2.8163	3.9574	2.1378	5.0811	1.0953	5.7697	3.5725	2.4920	4.5473	3.8141	3.1042	5.6122	1.8588		6.7097	5.6489
H15	4.5365	3.5433	5.9295	2.1398	6.8078	1.0936	4.7016	4.4280	4.1742	3.7695	6.3985	2.4663	7.8224	6.7097		1.8588
H16	3.9574	2.8163	5.0811	2.1378	5.7697	1.0953	4.5473	3.8141	3.5725	2.4920	5.6122	3.1042	6.7097	5.6489	1.8588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.728	C1	C2	H9	108.142
C1	C2	H10	109.156	C1	C3	C5	125.236
C1	C3	H11	115.501	C2	C1	C3	112.728
C2	C1	H7	108.142	C2	C1	H8	109.156
C2	C4	C6	125.236	C2	C4	H12	115.501
C3	C1	H7	109.670	C3	C1	H8	110.225
C3	C5	H13	122.038	C3	C5	H14	121.706
C4	C2	H9	109.670	C4	C2	H10	110.225
C4	C6	H15	122.038	C4	C6	H16	121.706
C5	C3	H11	119.258	C6	C4	H12	119.258
H7	C1	H8	106.721	H9	C2	H10	106.721
H13	C5	H14	116.255	H15	C6	H16	116.255

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

using model chemistry: BLYP/6-31G

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	-0.014
4	C	-0.014
5	C	-0.266
6	C	-0.266
7	H	0.119
8	H	0.120
9	H	0.119
10	H	0.120
11	H	0.092
12	H	0.092
13	H	0.105
14	H	0.104
15	H	0.105
16	H	0.104

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

	x	y	z
x	6.795	1.870	0.000
y	1.870	12.846	0.000
z	0.000	0.000	8.914

<r²>	260.707
(<r²>)^1/2	16.146

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

using model chemistry: BLYP/6-31G

States and conformations

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