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	hartrees
Energy at 0K	-234.026806
Energy at 298.15K	-234.036500
HF Energy	-233.060031
Nuclear repulsion energy	212.082682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3241	3120
2	A	3154	3036
3	A	3143	3025
4	A	3092	2976
5	A	3025	2912
6	A	1689	1626
7	A	1491	1435
8	A	1467	1412
9	A	1388	1336
10	A	1324	1274
11	A	1249	1202
12	A	1097	1056
13	A	1050	1010
14	A	990	952
15	A	951	916
16	A	854	822
17	A	788	758
18	A	616	593
19	A	415	400
20	A	351	337
21	A	103	99
22	A	78	76
23	B	3241	3120
24	B	3154	3036
25	B	3143	3025
26	B	3072	2957
27	B	3030	2916
28	B	1692	1629
29	B	1501	1444
30	B	1470	1415
31	B	1333	1283
32	B	1317	1268
33	B	1281	1233
34	B	1186	1141
35	B	992	955
36	B	968	932
37	B	936	901
38	B	853	821
39	B	638	614
40	B	439	423
41	B	212	205
42	B	118	113

Atom	x (Å)	y (Å)	z (Å)
C1	-0.410	0.652	-0.324
C2	0.410	-0.652	-0.324
C3	0.470	1.872	-0.335
C4	-0.470	-1.872	-0.335
C5	0.470	2.810	0.621
C6	-0.470	-2.810	0.621
H7	-1.069	0.660	-1.203
H8	-1.053	0.671	0.563
H9	1.069	-0.660	-1.203
H10	1.053	-0.671	0.563
H11	1.154	1.967	-1.178
H12	-1.154	-1.967	-1.178
H13	1.133	3.667	0.577
H14	-0.197	2.744	1.476
H15	-1.133	-3.667	0.577
H16	0.197	-2.744	1.476

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5405	1.5045	2.5251	2.5151	3.5895	1.0982	1.0958	2.1638	2.1625	2.2148	2.8534	3.5050	2.7684	4.4709	3.8916
C2	1.5405		2.5251	1.5045	3.5895	2.5151	2.1638	2.1625	1.0982	1.0958	2.8534	2.2148	4.4709	3.8916	3.5050	2.7684
C3	1.5045	2.5251		3.8608	1.3392	4.8707	2.1424	2.1374	2.7435	2.7593	1.0898	4.2532	2.1198	2.1176	5.8383	4.9667
C4	2.5251	1.5045	3.8608		4.8707	1.3392	2.7435	2.7593	2.1424	2.1374	4.2532	1.0898	5.8383	4.9667	2.1198	2.1176
C5	2.5151	3.5895	1.3392	4.8707		5.6986	3.2119	2.6265	3.9661	3.5299	2.1009	5.3569	1.0843	1.0863	6.6728	5.6268
C6	3.5895	2.5151	4.8707	1.3392	5.6986		3.9661	3.5299	3.2119	2.6265	5.3569	2.1009	6.6728	5.6268	1.0843	1.0863
H7	1.0982	2.1638	2.1424	2.7435	3.2119	3.9661		1.7663	2.5130	3.0646	2.5791	2.6289	4.1303	3.5041	4.6796	4.5133
H8	1.0958	2.1625	2.1374	2.7593	2.6265	3.5299	1.7663		3.0646	2.4960	3.0954	3.1622	3.7087	2.4217	4.3384	3.7493
H9	2.1638	1.0982	2.7435	2.1424	3.9661	3.2119	2.5130	3.0646		1.7663	2.6289	2.5791	4.6796	4.5133	4.1303	3.5041
H10	2.1625	1.0958	2.7593	2.1374	3.5299	2.6265	3.0646	2.4960	1.7663		3.1622	3.0954	4.3384	3.7493	3.7087	2.4217
H11	2.2148	2.8534	1.0898	4.2532	2.1009	5.3569	2.5791	3.0954	2.6289	3.1622		4.5616	2.4434	3.0775	6.3290	5.4914
H12	2.8534	2.2148	4.2532	1.0898	5.3569	2.1009	2.6289	3.1622	2.5791	3.0954	4.5616		6.3290	5.4914	2.4434	3.0775
H13	3.5050	4.4709	2.1198	5.8383	1.0843	6.6728	4.1303	3.7087	4.6796	4.3384	2.4434	6.3290		1.8514	7.6761	6.5413
H14	2.7684	3.8916	2.1176	4.9667	1.0863	5.6268	3.5041	2.4217	4.5133	3.7493	3.0775	5.4914	1.8514		6.5413	5.5030
H15	4.4709	3.5050	5.8383	2.1198	6.6728	1.0843	4.6796	4.3384	4.1303	3.7087	6.3290	2.4434	7.6761	6.5413		1.8514
H16	3.8916	2.7684	4.9667	2.1176	5.6268	1.0863	4.5133	3.7493	3.5041	2.4217	5.4914	3.0775	6.5413	5.5030	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.035	C1	C2	H9	109.017
C1	C2	H10	109.060	C1	C3	C5	124.264
C1	C3	H11	116.326	C2	C1	C3	112.035
C2	C1	H7	109.017	C2	C1	H8	109.060
C2	C4	C6	124.264	C2	C4	H12	116.326
C3	C1	H7	109.815	C3	C1	H8	109.559
C3	C5	H13	121.657	C3	C5	H14	121.280
C4	C2	H9	109.815	C4	C2	H10	109.559
C4	C6	H15	121.657	C4	C6	H16	121.280
C5	C3	H11	119.401	C6	C4	H12	119.401
H7	C1	H8	107.232	H9	C2	H10	107.232
H13	C5	H14	117.062	H15	C6	H16	117.062

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

using model chemistry: CCSD(T)/TZVP

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)/TZVP

States and conformations

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