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	hartrees
Energy at 0K	-234.001357
Energy at 298.15K	-234.011178
HF Energy	-233.011392
Nuclear repulsion energy	213.801729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3317	3118	3.94
2	A	3223	3029	0.32
3	A	3210	3017	20.59
4	A	3173	2983	15.56
5	A	3096	2910	2.54
6	A	1713	1610	3.60
7	A	1513	1422	3.32
8	A	1473	1385	3.34
9	A	1380	1297	0.19
10	A	1337	1256	0.97
11	A	1267	1191	0.10
12	A	1103	1037	0.02
13	A	1077	1012	1.63
14	A	1050	987	6.45
15	A	971	913	0.02
16	A	949	892	9.51
17	A	799	751	0.55
18	A	652	613	5.20
19	A	427	402	0.00
20	A	351	330	0.01
21	A	99	93	0.01
22	A	77	72	0.02
23	B	3317	3118	12.77
24	B	3223	3029	5.43
25	B	3210	3017	6.16
26	B	3155	2966	0.89
27	B	3104	2918	29.52
28	B	1716	1613	8.74
29	B	1528	1436	6.36
30	B	1474	1386	0.04
31	B	1346	1265	0.95
32	B	1334	1253	0.13
33	B	1281	1204	1.05
34	B	1201	1129	2.26
35	B	1053	989	20.61
36	B	978	920	3.59
37	B	954	897	0.78
38	B	950	893	53.90
39	B	679	638	17.30
40	B	432	406	1.62
41	B	230	216	0.21
42	B	113	106	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	0.638	-0.316
C2	0.426	-0.638	-0.316
C3	0.426	1.861	-0.358
C4	-0.426	-1.861	-0.358
C5	0.534	2.743	0.634
C6	-0.534	-2.743	0.634
H7	-1.093	0.614	-1.182
H8	-1.056	0.647	0.575
H9	1.093	-0.614	-1.182
H10	1.056	-0.647	0.575
H11	1.017	2.003	-1.259
H12	-1.017	-2.003	-1.259
H13	1.187	3.601	0.563
H14	-0.036	2.632	1.547
H15	-1.187	-3.601	0.563
H16	0.036	-2.632	1.547

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5336	1.4917	2.4990	2.5012	3.5130	1.0935	1.0913	2.1505	2.1542	2.1985	2.8649	3.4866	2.7568	4.3951	3.7912
C2	1.5336		2.4990	1.4917	3.5130	2.5012	2.1505	2.1542	1.0935	1.0913	2.8649	2.1985	4.3951	3.7912	3.4866	2.7568
C3	1.4917	2.4990		3.8185	1.3317	4.8066	2.1309	2.1315	2.6927	2.7491	1.0859	4.2213	2.1107	2.1066	5.7693	4.8960
C4	2.4990	1.4917	3.8185		4.8066	1.3317	2.6927	2.7491	2.1309	2.1315	4.2213	1.0859	5.7693	4.8960	2.1107	2.1066
C5	2.5012	3.5130	1.3317	4.8066		5.5889	3.2366	2.6320	3.8575	3.4302	2.0885	5.3390	1.0804	1.0821	6.5736	5.4747
C6	3.5130	2.5012	4.8066	1.3317	5.5889		3.8575	3.4302	3.2366	2.6320	5.3390	2.0885	6.5736	5.4747	1.0804	1.0821
H7	1.0935	2.1505	2.1309	2.6927	3.2366	3.8575		1.7576	2.5075	3.0491	2.5266	2.6191	4.1429	3.5547	4.5632	4.3886
H8	1.0913	2.1542	2.1315	2.7491	2.6320	3.4302	1.7576		3.0491	2.4775	3.0818	3.2221	3.7095	2.4347	4.2498	3.5901
H9	2.1505	1.0935	2.6927	2.1309	3.8575	3.2366	2.5075	3.0491		1.7576	2.6191	2.5266	4.5632	4.3886	4.1429	3.5547
H10	2.1542	1.0913	2.7491	2.1315	3.4302	2.6320	3.0491	2.4775	1.7576		3.2221	3.0818	4.2498	3.5901	3.7095	2.4347
H11	2.1985	2.8649	1.0859	4.2213	2.0885	5.3390	2.5266	3.0818	2.6191	3.2221		4.4916	2.4296	3.0618	6.2908	5.5057
H12	2.8649	2.1985	4.2213	1.0859	5.3390	2.0885	2.6191	3.2221	2.5266	3.0818	4.4916		6.2908	5.5057	2.4296	3.0618
H13	3.4866	4.3951	2.1107	5.7693	1.0804	6.5736	4.1429	3.7095	4.5632	4.2498	2.4296	6.2908		1.8443	7.5831	6.4143
H14	2.7568	3.7912	2.1066	4.8960	1.0821	5.4747	3.5547	2.4347	4.3886	3.5901	3.0618	5.5057	1.8443		6.4143	5.2646
H15	4.3951	3.4866	5.7693	2.1107	6.5736	1.0804	4.5632	4.2498	4.1429	3.7095	6.2908	2.4296	7.5831	6.4143		1.8443
H16	3.7912	2.7568	4.8960	2.1066	5.4747	1.0821	4.3886	3.5901	3.5547	2.4347	5.5057	3.0618	6.4143	5.2646	1.8443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.384	C1	C2	H9	108.736
C1	C2	H10	109.150	C1	C3	C5	124.630
C1	C3	H11	116.174	C2	C1	C3	111.384
C2	C1	H7	108.736	C2	C1	H8	109.150
C2	C4	C6	124.630	C2	C4	H12	116.174
C3	C1	H7	110.079	C3	C1	H8	110.262
C3	C5	H13	121.751	C3	C5	H14	121.204
C4	C2	H9	110.079	C4	C2	H10	110.262
C4	C6	H15	121.751	C4	C6	H16	121.204
C5	C3	H11	119.160	C6	C4	H12	119.160
H7	C1	H8	107.120	H9	C2	H10	107.120
H13	C5	H14	117.044	H15	C6	H16	117.044

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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: MP2=FULL/6-31G(2df,p)

States and conformations

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