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	hartrees
Energy at 0K	-233.898573
Energy at 298.15K	-233.908343
HF Energy	-232.998846
Nuclear repulsion energy	212.151423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3111	9.22
2	A	3217	3029	0.06
3	A	3202	3014	40.19
4	A	3152	2967	32.65
5	A	3083	2903	7.43
6	A	1751	1648	3.17
7	A	1538	1448	2.16
8	A	1503	1415	1.41
9	A	1419	1336	0.56
10	A	1353	1273	0.96
11	A	1276	1201	0.07
12	A	1117	1052	0.10
13	A	1076	1013	1.89
14	A	1036	975	8.13
15	A	974	916	0.13
16	A	937	882	13.54
17	A	794	747	0.22
18	A	637	600	4.94
19	A	422	397	0.04
20	A	356	336	0.06
21	A	97	91	0.01
22	A	74	70	0.01
23	B	3304	3111	33.75
24	B	3217	3028	11.91
25	B	3202	3014	12.37
26	B	3134	2950	4.02
27	B	3087	2906	47.42
28	B	1754	1651	6.94
29	B	1551	1460	3.87
30	B	1503	1415	0.21
31	B	1361	1281	0.33
32	B	1345	1266	0.13
33	B	1306	1229	6.02
34	B	1212	1141	0.97
35	B	1039	978	22.92
36	B	988	930	1.79
37	B	958	902	0.00
38	B	937	882	49.75
39	B	663	624	13.56
40	B	441	415	1.57
41	B	218	206	0.18
42	B	109	103	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.642	-0.310
C2	0.424	-0.642	-0.310
C3	0.424	1.885	-0.342
C4	-0.424	-1.885	-0.342
C5	0.435	2.822	0.614
C6	-0.435	-2.822	0.614
H7	-1.089	0.628	-1.181
H8	-1.063	0.653	0.576
H9	1.089	-0.628	-1.181
H10	1.063	-0.653	0.576
H11	1.073	2.000	-1.206
H12	-1.073	-2.000	-1.206
H13	1.070	3.695	0.548
H14	-0.196	2.742	1.491
H15	-1.070	-3.695	0.548
H16	0.196	-2.742	1.491

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5385	1.5047	2.5278	2.5180	3.5849	1.0959	1.0931	2.1584	2.1617	2.2109	2.8650	3.5052	2.7759	4.4681	3.8833
C2	1.5385		2.5278	1.5047	3.5849	2.5180	2.1584	2.1617	1.0959	1.0931	2.8650	2.2109	4.4681	3.8833	3.5052	2.7759
C3	1.5047	2.5278		3.8647	1.3380	4.8792	2.1381	2.1383	2.7320	2.7740	1.0872	4.2529	2.1177	2.1160	5.8448	4.9824
C4	2.5278	1.5047	3.8647		4.8792	1.3380	2.7320	2.7740	2.1381	2.1383	4.2529	1.0872	5.8448	4.9824	2.1177	2.1160
C5	2.5180	3.5849	1.3380	4.8792		5.7098	3.2178	2.6361	3.9432	3.5310	2.0960	5.3702	1.0819	1.0835	6.6883	5.6373
C6	3.5849	2.5180	4.8792	1.3380	5.7098		3.9432	3.5310	3.2178	2.6361	5.3702	2.0960	6.6883	5.6373	1.0819	1.0835
H7	1.0959	2.1584	2.1381	2.7320	3.2178	3.9432		1.7573	2.5140	3.0593	2.5611	2.6287	4.1299	3.5221	4.6558	4.4885
H8	1.0931	2.1617	2.1383	2.7740	2.6361	3.5310	1.7573		3.0593	2.4954	3.0914	3.1963	3.7157	2.4400	4.3477	3.7346
H9	2.1584	1.0959	2.7320	2.1381	3.9432	3.2178	2.5140	3.0593		1.7573	2.6287	2.5611	4.6558	4.4885	4.1299	3.5221
H10	2.1617	1.0931	2.7740	2.1383	3.5310	2.6361	3.0593	2.4954	1.7573		3.1963	3.0914	4.3477	3.7346	3.7157	2.4400
H11	2.2109	2.8650	1.0872	4.2529	2.0960	5.3702	2.5611	3.0914	2.6287	3.1963		4.5405	2.4388	3.0716	6.3331	5.5258
H12	2.8650	2.2109	4.2529	1.0872	5.3702	2.0960	2.6287	3.1963	2.5611	3.0914	4.5405		6.3331	5.5258	2.4388	3.0716
H13	3.5052	4.4681	2.1177	5.8448	1.0819	6.6883	4.1299	3.7157	4.6558	4.3477	2.4388	6.3331		1.8440	7.6934	6.5639
H14	2.7759	3.8833	2.1160	4.9824	1.0835	5.6373	3.5221	2.4400	4.4885	3.7346	3.0716	5.5258	1.8440		6.5639	5.4978
H15	4.4681	3.5052	5.8448	2.1177	6.6883	1.0819	4.6558	4.3477	4.1299	3.7157	6.3331	2.4388	7.6934	6.5639		1.8440
H16	3.8833	2.7759	4.9824	2.1160	5.6373	1.0835	4.4885	3.7346	3.5221	2.4400	5.5258	3.0716	6.5639	5.4978	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.323	C1	C2	H9	108.876
C1	C2	H10	109.290	C1	C3	C5	124.599
C1	C3	H11	116.151	C2	C1	C3	112.323
C2	C1	H7	108.876	C2	C1	H8	109.290
C2	C4	C6	124.599	C2	C4	H12	116.151
C3	C1	H7	109.608	C3	C1	H8	109.786
C3	C5	H13	121.762	C3	C5	H14	121.469
C4	C2	H9	109.608	C4	C2	H10	109.786
C4	C6	H15	121.762	C4	C6	H16	121.469
C5	C3	H11	119.243	C6	C4	H12	119.243
H7	C1	H8	106.799	H9	C2	H10	106.799
H13	C5	H14	116.769	H15	C6	H16	116.769

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

using model chemistry: QCISD/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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All results from a given calculation for C6H10 (1,5-Hexadiene)

using model chemistry: QCISD/6-31G**

States and conformations

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