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	hartrees
Energy at 0K	-232.956512
Energy at 298.15K	-232.966340
HF Energy	-232.771722
Nuclear repulsion energy	211.831406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3097	8.61
2	A	3174	3022	0.02
3	A	3163	3011	35.69
4	A	3126	2976	15.27
5	A	3059	2912	5.24
6	A	1710	1628	5.18
7	A	1557	1482	1.92
8	A	1521	1448	2.38
9	A	1396	1329	1.61
10	A	1375	1309	0.42
11	A	1293	1231	0.51
12	A	1127	1072	0.07
13	A	1053	1002	5.55
14	A	1008	960	2.55
15	A	980	933	8.19
16	A	967	921	9.63
17	A	808	769	0.80
18	A	641	610	6.67
19	A	437	416	0.00
20	A	354	337	0.11
21	A	93	89	0.01
22	A	70	67	0.01
23	B	3253	3097	29.31
24	B	3174	3021	8.60
25	B	3162	3010	8.24
26	B	3106	2957	3.38
27	B	3065	2918	35.07
28	B	1712	1630	8.15
29	B	1569	1493	9.14
30	B	1524	1451	0.05
31	B	1382	1316	1.02
32	B	1358	1293	0.02
33	B	1334	1270	0.03
34	B	1213	1155	3.66
35	B	1054	1003	22.12
36	B	1002	954	3.91
37	B	973	927	82.93
38	B	930	885	0.28
39	B	679	647	25.24
40	B	447	425	1.20
41	B	230	219	0.22
42	B	105	100	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.433	0.649	-0.317
C2	0.433	-0.649	-0.317
C3	0.433	1.888	-0.354
C4	-0.433	-1.888	-0.354
C5	0.511	2.786	0.630
C6	-0.511	-2.786	0.630
H7	-1.096	0.628	-1.191
H8	-1.061	0.655	0.579
H9	1.096	-0.628	-1.191
H10	1.061	-0.655	0.579
H11	1.038	2.014	-1.249
H12	-1.038	-2.014	-1.249
H13	1.160	3.652	0.568
H14	-0.078	2.687	1.536
H15	-1.160	-3.652	0.568
H16	0.078	-2.687	1.536

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5596	1.5120	2.5374	2.5213	3.5642	1.0974	1.0946	2.1752	2.1757	2.2124	2.8852	3.5125	2.7775	4.4506	3.8502
C2	1.5596		2.5374	1.5120	3.5642	2.5213	2.1752	2.1757	1.0974	1.0946	2.8852	2.2124	4.4506	3.8502	3.5125	2.7775
C3	1.5120	2.5374		3.8745	1.3347	4.8695	2.1503	2.1499	2.7340	2.7812	1.0881	4.2649	2.1187	2.1146	5.8378	4.9633
C4	2.5374	1.5120	3.8745		4.8695	1.3347	2.7340	2.7812	2.1503	2.1499	4.2649	1.0881	5.8378	4.9633	2.1187	2.1146
C5	2.5213	3.5642	1.3347	4.8695		5.6657	3.2491	2.6488	3.9140	3.4854	2.0994	5.3827	1.0836	1.0852	6.6520	5.5649
C6	3.5642	2.5213	4.8695	1.3347	5.6657		3.9140	3.4854	3.2491	2.6488	5.3827	2.0994	6.6520	5.5649	1.0836	1.0852
H7	1.0974	2.1752	2.1503	2.7340	3.2491	3.9140		1.7709	2.5266	3.0713	2.5448	2.6433	4.1621	3.5653	4.6279	4.4507
H8	1.0946	2.1757	2.1499	2.7812	2.6488	3.4854	1.7709		3.0713	2.4934	3.0976	3.2352	3.7301	2.4516	4.3082	3.6584
H9	2.1752	1.0974	2.7340	2.1503	3.9140	3.2491	2.5266	3.0713		1.7709	2.6433	2.5448	4.6279	4.4507	4.1621	3.5653
H10	2.1757	1.0946	2.7812	2.1499	3.4854	2.6488	3.0713	2.4934	1.7709		3.2352	3.0976	4.3082	3.6584	3.7301	2.4516
H11	2.2124	2.8852	1.0881	4.2649	2.0994	5.3827	2.5448	3.0976	2.6433	3.2352		4.5309	2.4494	3.0754	6.3428	5.5478
H12	2.8852	2.2124	4.2649	1.0881	5.3827	2.0994	2.6433	3.2352	2.5448	3.0976	4.5309		6.3428	5.5478	2.4494	3.0754
H13	3.5125	4.4506	2.1187	5.8378	1.0836	6.6520	4.1621	3.7301	4.6279	4.3082	2.4494	6.3428		1.8444	7.6635	6.5034
H14	2.7775	3.8502	2.1146	4.9633	1.0852	5.5649	3.5653	2.4516	4.4507	3.6584	3.0754	5.5478	1.8444		6.5034	5.3768
H15	4.4506	3.5125	5.8378	2.1187	6.6520	1.0836	4.6279	4.3082	4.1621	3.7301	6.3428	2.4494	7.6635	6.5034		1.8444
H16	3.8502	2.7775	4.9633	2.1146	5.5649	1.0852	4.4507	3.6584	3.5653	2.4516	5.5478	3.0754	6.5034	5.3768	1.8444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.390	C1	C2	H9	108.653
C1	C2	H10	108.850	C1	C3	C5	124.554
C1	C3	H11	115.657	C2	C1	C3	111.390
C2	C1	H7	108.653	C2	C1	H8	108.850
C2	C4	C6	124.554	C2	C4	H12	115.657
C3	C1	H7	109.972	C3	C1	H8	110.105
C3	C5	H13	122.004	C3	C5	H14	121.476
C4	C2	H9	109.972	C4	C2	H10	110.105
C4	C6	H15	122.004	C4	C6	H16	121.476
C5	C3	H11	119.771	C6	C4	H12	119.771
H7	C1	H8	107.783	H9	C2	H10	107.783
H13	C5	H14	116.519	H15	C6	H16	116.519

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

using model chemistry: B2PLYP=FULL/3-21G

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: B2PLYP=FULL/3-21G

States and conformations

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