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	hartrees
Energy at 0K	-234.374369
Energy at 298.15K	-234.383664
Nuclear repulsion energy	212.808653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3070	56.88
2	A'	3084	3063	0.00
3	A'	3067	3046	0.00
4	A'	3066	3044	28.07
5	A'	3051	3030	4.60
6	A'	3047	3025	0.00
7	A'	2952	2932	0.00
8	A'	2952	2932	60.82
9	A'	1655	1644	0.00
10	A'	1617	1606	16.37
11	A'	1439	1429	0.00
12	A'	1432	1422	26.38
13	A'	1422	1412	0.00
14	A'	1368	1358	12.38
15	A'	1352	1343	0.00
16	A'	1328	1318	5.09
17	A'	1261	1252	0.00
18	A'	1228	1219	0.39
19	A'	1143	1135	0.00
20	A'	1052	1045	0.57
21	A'	982	975	0.00
22	A'	907	901	46.24
23	A'	903	897	0.00
24	A'	623	618	0.00
25	A'	510	506	16.82
26	A'	262	260	0.00
27	A'	176	174	0.11
28	A"	2992	2972	0.00
29	A"	2992	2972	31.72
30	A"	1425	1415	0.00
31	A"	1425	1415	12.83
32	A"	1014	1007	0.00
33	A"	1013	1006	1.62
34	A"	979	972	1.19
35	A"	944	938	0.00
36	A"	781	776	0.00
37	A"	681	676	59.01
38	A"	457	453	0.00
39	A"	308	306	0.03
40	A"	125	125	0.00
41	A"	115	114	0.73
42	A"	66	65	0.63

Atom	x (Å)	y (Å)	z (Å)
H1	2.436	1.303	0.000
C2	1.342	1.311	0.000
H3	1.354	-0.775	0.000
C4	0.716	0.113	0.000
H5	-1.354	0.775	0.000
C6	-0.716	-0.113	0.000
H7	-2.436	-1.303	0.000
C8	-1.342	-1.311	0.000
H9	0.380	-2.641	0.000
H10	-1.038	-3.248	0.881
H11	-1.038	-3.248	-0.881
C12	-0.716	-2.670	0.000
H13	-0.380	2.641	0.000
H14	1.038	3.248	0.881
H15	1.038	3.248	-0.881
C16	0.716	2.670	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0943	2.3422	2.0915	3.8261	3.4548	5.5246	4.5935	4.4472	5.7930	5.7930	5.0706	3.1181	2.5524	2.5524	2.1973
C2	1.0943		2.0855	1.3517	2.7481	2.5020	4.5935	3.7516	4.0672	5.2181	5.2181	4.4808	2.1759	2.1498	2.1498	1.4961
H3	2.3422	2.0855		1.0930	3.1191	2.1724	3.8261	2.7481	2.1049	3.5521	3.5521	2.8059	3.8305	4.1304	4.1304	3.5028
C4	2.0915	1.3517	1.0930		2.1724	1.4490	3.4548	2.5020	2.7743	3.8925	3.8925	3.1292	2.7554	3.2728	3.2728	2.5568
H5	3.8261	2.7481	3.1191	2.1724		1.0930	2.3422	2.0855	3.8305	4.1304	4.1304	3.5028	2.1049	3.5521	3.5521	2.8059
C6	3.4548	2.5020	2.1724	1.4490	1.0930		2.0915	1.3517	2.7554	3.2728	3.2728	2.5568	2.7743	3.8925	3.8925	3.1292
H7	5.5246	4.5935	3.8261	3.4548	2.3422	2.0915		1.0943	3.1181	2.5524	2.5524	2.1973	4.4472	5.7930	5.7930	5.0706
C8	4.5935	3.7516	2.7481	2.5020	2.0855	1.3517	1.0943		2.1759	2.1498	2.1498	1.4961	4.0672	5.2181	5.2181	4.4808
H9	4.4472	4.0672	2.1049	2.7743	3.8305	2.7554	3.1181	2.1759		1.7770	1.7770	1.0964	5.3365	5.9912	5.9912	5.3213
H10	5.7930	5.2181	3.5521	3.8925	4.1304	3.2728	2.5524	2.1498	1.7770		1.7614	1.1022	5.9912	6.8209	7.0446	6.2352
H11	5.7930	5.2181	3.5521	3.8925	4.1304	3.2728	2.5524	2.1498	1.7770	1.7614		1.1022	5.9912	7.0446	6.8209	6.2352
C12	5.0706	4.4808	2.8059	3.1292	3.5028	2.5568	2.1973	1.4961	1.0964	1.1022	1.1022		5.3213	6.2352	6.2352	5.5279
H13	3.1181	2.1759	3.8305	2.7554	2.1049	2.7743	4.4472	4.0672	5.3365	5.9912	5.9912	5.3213		1.7770	1.7770	1.0964
H14	2.5524	2.1498	4.1304	3.2728	3.5521	3.8925	5.7930	5.2181	5.9912	6.8209	7.0446	6.2352	1.7770		1.7614	1.1022
H15	2.5524	2.1498	4.1304	3.2728	3.5521	3.8925	5.7930	5.2181	5.9912	7.0446	6.8209	6.2352	1.7770	1.7614		1.1022
C16	2.1973	1.4961	3.5028	2.5568	2.8059	3.1292	5.0706	4.4808	5.3213	6.2352	6.2352	5.5279	1.0964	1.1022	1.1022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.156	H1	C2	C16	115.171
C2	C4	H3	116.702	C2	C4	C6	126.558
C2	C16	H13	113.237	C2	C16	H14	110.756
C2	C16	H15	110.756	H3	C4	C6	116.740
C4	C2	C16	127.674	C4	C6	H5	116.740
C4	C6	C8	126.558	H5	C6	C8	116.702
C6	C8	H7	117.156	C6	C8	C12	127.674
H7	C8	C12	115.171	C8	C12	H9	113.237
C8	C12	H10	110.756	C8	C12	H11	110.756
H9	C12	H10	107.849	H9	C12	H11	107.849
H10	C12	H11	106.079	H13	C16	H14	107.849
H13	C16	H15	107.849	H14	C16	H15	106.079

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.094
2	C	-0.121
3	H	0.087
4	C	-0.085
5	H	0.087
6	C	-0.085
7	H	0.094
8	C	-0.121
9	H	0.093
10	H	0.104
11	H	0.104
12	C	-0.276
13	H	0.093
14	H	0.104
15	H	0.104
16	C	-0.276

	x	y	z
x	12.125	3.948	0.000
y	3.948	17.369	0.000
z	0.000	0.000	7.141

<r²>	247.653
(<r²>)^1/2	15.737

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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