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	hartrees
Energy at 0K	-234.495129
Energy at 298.15K	-234.504259
HF Energy	-234.495129
Nuclear repulsion energy	213.447026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3033	61.84
2	A'	3195	3026	0.00
3	A'	3186	3017	0.00
4	A'	3178	3010	18.50
5	A'	3172	3004	1.54
6	A'	3164	2997	0.00
7	A'	3069	2907	0.02
8	A'	3069	2907	47.63
9	A'	1784	1690	0.00
10	A'	1731	1639	12.23
11	A'	1520	1440	0.00
12	A'	1517	1437	16.60
13	A'	1488	1409	0.00
14	A'	1448	1371	8.72
15	A'	1433	1357	0.00
16	A'	1383	1309	7.86
17	A'	1312	1242	0.00
18	A'	1274	1206	0.52
19	A'	1183	1120	0.00
20	A'	1096	1038	0.38
21	A'	1015	961	0.00
22	A'	944	894	28.68
23	A'	938	888	0.00
24	A'	633	599	0.00
25	A'	515	488	17.20
26	A'	273	258	0.00
27	A'	186	176	0.22
28	A"	3124	2959	31.79
29	A"	3124	2959	0.57
30	A"	1509	1429	12.99
31	A"	1509	1429	0.01
32	A"	1073	1016	0.00
33	A"	1071	1014	1.00
34	A"	1026	972	0.40
35	A"	996	943	0.00
36	A"	814	771	0.00
37	A"	701	664	58.65
38	A"	464	439	0.00
39	A"	313	296	0.00
40	A"	69	65	0.00
41	A"	45	43	0.97
42	A"	41	39	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-0.972	2.475	0.000
C2	-1.107	1.455	0.000
H3	0.894	1.176	0.000
C4	0.000	0.684	0.000
H5	-0.894	-1.176	0.000
C6	-0.000	-0.684	0.000
H7	0.972	-2.475	0.000
C8	1.107	-1.455	0.000
H9	2.511	0.118	0.000
H10	3.001	-1.327	0.884
H11	3.001	-1.327	-0.884
C12	2.479	-0.967	0.000
H13	-2.511	-0.119	0.000
H14	-3.000	1.329	0.886
H15	-3.000	1.329	-0.886
C16	-2.479	0.967	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0295	2.2740	2.0382	3.6522	3.3054	5.3187	4.4462	4.2056	5.5702	5.5702	4.8743	3.0159	2.4918	2.4918	2.1319
C2	1.0295		2.0207	1.3492	2.6394	2.4082	4.4462	3.6563	3.8571	5.0397	5.0397	4.3272	2.1084	2.0931	2.0931	1.4557
H3	2.2740	2.0207		1.0206	2.9549	2.0639	3.6523	2.6395	1.9321	3.3892	3.3892	2.6654	3.6430	3.9961	3.9961	3.3795
C4	2.0382	1.3492	1.0206		2.0639	1.3679	3.3054	2.4083	2.5738	3.7191	3.7191	2.9782	2.6363	3.1935	3.1935	2.4951
H5	3.6522	2.6394	2.9549	2.0639		1.0206	2.2739	2.0207	3.6428	3.9970	3.9970	3.3794	1.9321	3.3900	3.3900	2.6654
C6	3.3054	2.4082	2.0639	1.3679	1.0206		2.0382	1.3492	2.6361	3.1940	3.1940	2.4950	2.5739	3.7192	3.7192	2.9782
H7	5.3187	4.4462	3.6523	3.3054	2.2739	2.0382		1.0295	3.0158	2.4931	2.4931	2.1319	4.2056	5.5704	5.5704	4.8742
C8	4.4462	3.6563	2.6395	2.4083	2.0207	1.3492	1.0295		2.1084	2.0937	2.0937	1.4557	3.8572	5.0397	5.0397	4.3272
H9	4.2056	3.8571	1.9321	2.5738	3.6428	2.6361	3.0158	2.1084		1.7637	1.7637	1.0859	5.0276	5.7110	5.7110	5.0614
H10	5.5702	5.0397	3.3892	3.7191	3.9970	3.1940	2.4931	2.0937	1.7637		1.7671	1.0877	5.7119	6.5622	6.7965	6.0061
H11	5.5702	5.0397	3.3892	3.7191	3.9970	3.1940	2.4931	2.0937	1.7637	1.7671		1.0877	5.7119	6.7965	6.5622	6.0061
C12	4.8743	4.3272	2.6654	2.9782	3.3794	2.4950	2.1319	1.4557	1.0859	1.0877	1.0877		5.0615	6.0056	6.0056	5.3215
H13	3.0159	2.1084	3.6430	2.6363	1.9321	2.5739	4.2056	3.8572	5.0276	5.7119	5.7119	5.0615		1.7657	1.7657	1.0859
H14	2.4918	2.0931	3.9961	3.1935	3.3900	3.7192	5.5704	5.0397	5.7110	6.5622	6.7965	6.0056	1.7657		1.7715	1.0893
H15	2.4918	2.0931	3.9961	3.1935	3.3900	3.7192	5.5704	5.0397	5.7110	6.7965	6.5622	6.0056	1.7657	1.7715		1.0893
C16	2.1319	1.4557	3.3795	2.4951	2.6654	2.9782	4.8742	4.3272	5.0614	6.0061	6.0061	5.3215	1.0859	1.0893	1.0893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.300	H1	C2	C16	117.114
C2	C4	H3	116.327	C2	C4	C6	124.832
C2	C16	H13	111.275	C2	C16	H14	109.819
C2	C16	H15	109.819	H3	C4	C6	118.841
C4	C2	C16	125.586	C4	C6	H5	118.840
C4	C6	C8	124.836	H5	C6	C8	116.324
C6	C8	H7	117.300	C6	C8	C12	125.584
H7	C8	C12	117.116	C8	C12	H9	111.270
C8	C12	H10	109.968	C8	C12	H11	109.968
H9	C12	H10	108.468	H9	C12	H11	108.468
H10	C12	H11	108.636	H13	C16	H14	108.536
H13	C16	H15	108.536	H14	C16	H15	108.802

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (Z,Z)-)

using model chemistry: M06-2X/6-31G*

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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Number	Element	Mulliken
1	H	0.150
2	C	-0.153
3	H	0.146
4	C	-0.140
5	H	0.146
6	C	-0.140
7	H	0.150
8	C	-0.153
9	H	0.170
10	H	0.175
11	H	0.175
12	C	-0.523
13	H	0.170
14	H	0.175
15	H	0.175
16	C	-0.523

	x	y	z
x	13.497	-3.988	0.000
y	-3.988	11.462	0.000
z	0.000	0.000	5.308

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (2,4-Hexadiene, (Z,Z)-)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (Z,Z)-)