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	hartrees
Energy at 0K	-233.944096
Energy at 298.15K	-233.953759
HF Energy	-233.000409
Nuclear repulsion energy	210.514084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3248	3128
2	A	3155	3039
3	A	3142	3026
4	A	3098	2984
5	A	3028	2917
6	A	1697	1634
7	A	1470	1416
8	A	1446	1393
9	A	1368	1318
10	A	1304	1256
11	A	1236	1190
12	A	1080	1041
13	A	1061	1022
14	A	1002	966
15	A	946	911
16	A	908	874
17	A	776	748
18	A	622	599
19	A	411	396
20	A	349	336
21	A	97	94
22	A	74	72
23	B	3247	3128
24	B	3155	3038
25	B	3141	3026
26	B	3080	2966
27	B	3031	2919
28	B	1700	1637
29	B	1482	1427
30	B	1446	1393
31	B	1314	1266
32	B	1299	1251
33	B	1255	1209
34	B	1175	1131
35	B	1004	967
36	B	957	922
37	B	935	901
38	B	908	874
39	B	643	620
40	B	427	411
41	B	214	206
42	B	110	106

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.645	-0.310
C2	0.425	-0.645	-0.310
C3	0.425	1.894	-0.348
C4	-0.425	-1.894	-0.348
C5	0.449	2.836	0.621
C6	-0.449	-2.836	0.621
H7	-1.096	0.629	-1.195
H8	-1.075	0.659	0.586
H9	1.096	-0.629	-1.195
H10	1.075	-0.659	0.586
H11	1.075	2.015	-1.230
H12	-1.075	-2.015	-1.230
H13	1.094	3.720	0.546
H14	-0.183	2.749	1.516
H15	-1.094	-3.720	0.546
H16	0.183	-2.749	1.516

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5456	1.5115	2.5392	2.5360	3.6034	1.1099	1.1072	2.1723	2.1805	2.2305	2.8890	3.5350	2.7960	4.4982	3.9014
C2	1.5456		2.5392	1.5115	3.6034	2.5360	2.1723	2.1805	1.1099	1.1072	2.8890	2.2305	4.4982	3.9014	3.5350	2.7960
C3	1.5115	2.5392		3.8819	1.3519	4.9064	2.1520	2.1566	2.7438	2.7945	1.1021	4.2790	2.1404	2.1389	5.8841	5.0085
C4	2.5392	1.5115	3.8819		4.9064	1.3519	2.7438	2.7945	2.1520	2.1566	4.2790	1.1021	5.8841	5.0085	2.1404	2.1389
C5	2.5360	3.6034	1.3519	4.9064		5.7423	3.2489	2.6581	3.9645	3.5501	2.1195	5.4114	1.0969	1.0987	6.7354	5.6618
C6	3.6034	2.5360	4.9064	1.3519	5.7423		3.9645	3.5501	3.2489	2.6581	5.4114	2.1195	6.7354	5.6618	1.0969	1.0987
H7	1.1099	2.1723	2.1520	2.7438	3.2489	3.9645		1.7813	2.5266	3.0889	2.5761	2.6443	4.1689	3.5600	4.6840	4.5151
H8	1.1072	2.1805	2.1566	2.7945	2.6581	3.5501	1.7813		3.0889	2.5215	3.1246	3.2325	3.7522	2.4554	4.3788	3.7489
H9	2.1723	1.1099	2.7438	2.1520	3.9645	3.2489	2.5266	3.0889		1.7813	2.6443	2.5761	4.6840	4.5151	4.1689	3.5600
H10	2.1805	1.1072	2.7945	2.1566	3.5501	2.6581	3.0889	2.5215	1.7813		3.2325	3.1246	4.3788	3.7489	3.7522	2.4554
H11	2.2305	2.8890	1.1021	4.2790	2.1195	5.4114	2.5761	3.1246	2.6443	3.2325		4.5681	2.4618	3.1080	6.3837	5.5705
H12	2.8890	2.2305	4.2790	1.1021	5.4114	2.1195	2.6443	3.2325	2.5761	3.1246	4.5681		6.3837	5.5705	2.4618	3.1080
H13	3.5350	4.4982	2.1404	5.8841	1.0969	6.7354	4.1689	3.7522	4.6840	4.3788	2.4618	6.3837		1.8746	7.7551	6.6042
H14	2.7960	3.9014	2.1389	5.0085	1.0987	5.6618	3.5600	2.4554	4.5151	3.7489	3.1080	5.5705	1.8746		6.6042	5.5093
H15	4.4982	3.5350	5.8841	2.1404	6.7354	1.0969	4.6840	4.3788	4.1689	3.7522	6.3837	2.4618	7.7551	6.6042		1.8746
H16	3.9014	2.7960	5.0085	2.1389	5.6618	1.0987	4.5151	3.7489	3.5600	2.4554	5.5705	3.1080	6.6042	5.5093	1.8746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.313	C1	C2	H9	108.671
C1	C2	H10	109.461	C1	C3	C5	124.574
C1	C3	H11	116.297	C2	C1	C3	112.313
C2	C1	H7	108.671	C2	C1	H8	109.461
C2	C4	C6	124.574	C2	C4	H12	116.297
C3	C1	H7	109.400	C3	C1	H8	109.921
C3	C5	H13	121.515	C3	C5	H14	121.227
C4	C2	H9	109.400	C4	C2	H10	109.921
C4	C6	H15	121.515	C4	C6	H16	121.227
C5	C3	H11	119.122	C6	C4	H12	119.122
H7	C1	H8	106.919	H9	C2	H10	106.919
H13	C5	H14	117.257	H15	C6	H16	117.257

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

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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

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