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	hartrees
Energy at 0K	-232.229349
Energy at 298.15K	-232.239154
HF Energy	-231.689375
Nuclear repulsion energy	211.156771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3097	8.11
2	A	3174	3019	0.11
3	A	3161	3007	35.71
4	A	3129	2977	16.99
5	A	3065	2916	1.83
6	A	1689	1607	3.81
7	A	1570	1494	1.55
8	A	1531	1456	1.73
9	A	1404	1335	1.42
10	A	1379	1312	0.41
11	A	1294	1231	0.46
12	A	1128	1073	0.13
13	A	1050	999	6.44
14	A	1012	963	3.66
15	A	976	928	0.66
16	A	960	913	12.38
17	A	802	763	0.77
18	A	639	608	5.97
19	A	440	418	0.00
20	A	353	336	0.11
21	A	93	89	0.00
22	A	72	69	0.01
23	B	3255	3097	28.96
24	B	3173	3019	8.85
25	B	3160	3006	6.58
26	B	3108	2957	0.25
27	B	3073	2923	36.13
28	B	1691	1609	4.06
29	B	1581	1504	7.46
30	B	1533	1459	0.16
31	B	1386	1319	0.91
32	B	1363	1296	0.06
33	B	1333	1268	0.11
34	B	1216	1156	3.24
35	B	1050	999	29.83
36	B	1007	958	3.39
37	B	961	914	72.65
38	B	925	880	0.10
39	B	678	645	24.11
40	B	445	424	0.99
41	B	231	220	0.19
42	B	103	98	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.435	0.649	-0.328
C2	0.435	-0.649	-0.328
C3	0.435	1.894	-0.360
C4	-0.435	-1.894	-0.360
C5	0.529	2.780	0.644
C6	-0.529	-2.780	0.644
H7	-1.104	0.632	-1.199
H8	-1.058	0.655	0.576
H9	1.104	-0.632	-1.199
H10	1.058	-0.655	0.576
H11	1.032	2.033	-1.262
H12	-1.032	-2.033	-1.262
H13	1.180	3.647	0.589
H14	-0.051	2.668	1.557
H15	-1.180	-3.647	0.589
H16	0.051	-2.668	1.557

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5629	1.5187	2.5439	2.5325	3.5660	1.0989	1.0977	2.1836	2.1785	2.2222	2.9028	3.5263	2.7880	4.4561	3.8460
C2	1.5629		2.5439	1.5187	3.5660	2.5325	2.1836	2.1785	1.0989	1.0977	2.9028	2.2222	4.4561	3.8460	3.5263	2.7880
C3	1.5187	2.5439		3.8870	1.3427	4.8774	2.1599	2.1542	2.7444	2.7863	1.0905	4.2882	2.1283	2.1239	5.8495	4.9634
C4	2.5439	1.5187	3.8870		4.8774	1.3427	2.7444	2.7863	2.1599	2.1542	4.2882	1.0905	5.8495	4.9634	2.1283	2.1239
C5	2.5325	3.5660	1.3427	4.8774		5.6603	3.2680	2.6534	3.9203	3.4764	2.1083	5.4073	1.0859	1.0875	6.6511	5.5446
C6	3.5660	2.5325	4.8774	1.3427	5.6603		3.9203	3.4764	3.2680	2.6534	5.4073	2.1083	6.6511	5.5446	1.0859	1.0875
H7	1.0989	2.1836	2.1599	2.7444	3.2680	3.9203		1.7752	2.5445	3.0790	2.5556	2.6666	4.1843	3.5846	4.6378	4.4514
H8	1.0977	2.1785	2.1542	2.7863	2.6534	3.4764	1.7752		3.0790	2.4888	3.1057	3.2565	3.7370	2.4552	4.3039	3.6377
H9	2.1836	1.0989	2.7444	2.1599	3.9203	3.2680	2.5445	3.0790		1.7752	2.6666	2.5556	4.6378	4.4514	4.1843	3.5846
H10	2.1785	1.0977	2.7863	2.1542	3.4764	2.6534	3.0790	2.4888	1.7752		3.2565	3.1057	4.3039	3.6377	3.7370	2.4552
H11	2.2222	2.9028	1.0905	4.2882	2.1083	5.4073	2.5556	3.1057	2.6666	3.2565		4.5600	2.4602	3.0861	6.3707	5.5685
H12	2.9028	2.2222	4.2882	1.0905	5.4073	2.1083	2.6666	3.2565	2.5556	3.1057	4.5600		6.3707	5.5685	2.4602	3.0861
H13	3.5263	4.4561	2.1283	5.8495	1.0859	6.6511	4.1843	3.7370	4.6378	4.3039	2.4602	6.3707		1.8478	7.6669	6.4877
H14	2.7880	3.8460	2.1239	4.9634	1.0875	5.5446	3.5846	2.4552	4.4514	3.6377	3.0861	5.5685	1.8478		6.4877	5.3363
H15	4.4561	3.5263	5.8495	2.1283	6.6511	1.0859	4.6378	4.3039	4.1843	3.7370	6.3707	2.4602	7.6669	6.4877		1.8478
H16	3.8460	2.7880	4.9634	2.1239	5.5446	1.0875	4.4514	3.6377	3.5846	2.4552	5.5685	3.0861	6.4877	5.3363	1.8478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.278	C1	C2	H9	108.999
C1	C2	H10	108.666	C1	C3	C5	124.401
C1	C3	H11	115.825	C2	C1	C3	111.278
C2	C1	H7	108.999	C2	C1	H8	108.666
C2	C4	C6	124.401	C2	C4	H12	115.825
C3	C1	H7	110.182	C3	C1	H8	109.799
C3	C5	H13	122.052	C3	C5	H14	121.485
C4	C2	H9	110.182	C4	C2	H10	109.799
C4	C6	H15	122.052	C4	C6	H16	121.485
C5	C3	H11	119.748	C6	C4	H12	119.748
H7	C1	H8	107.836	H9	C2	H10	107.836
H13	C5	H14	116.462	H15	C6	H16	116.462

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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