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	hartrees
Energy at 0K	-234.381075
Energy at 298.15K	-234.390354
HF Energy	-234.381075
Nuclear repulsion energy	212.822748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3054	55.68
2	A'	3085	3047	0.00
3	A'	3068	3031	0.00
4	A'	3066	3029	22.82
5	A'	3051	3014	6.28
6	A'	3046	3009	0.00
7	A'	2954	2918	0.00
8	A'	2953	2918	59.33
9	A'	1655	1635	0.00
10	A'	1617	1597	16.75
11	A'	1440	1422	0.00
12	A'	1432	1415	27.23
13	A'	1423	1406	0.00
14	A'	1369	1353	13.07
15	A'	1354	1338	0.00
16	A'	1328	1312	5.08
17	A'	1260	1245	0.00
18	A'	1225	1210	0.40
19	A'	1140	1127	0.00
20	A'	1054	1041	0.60
21	A'	983	971	0.00
22	A'	908	897	46.85
23	A'	904	893	0.00
24	A'	624	617	0.00
25	A'	508	502	16.57
26	A'	262	258	0.00
27	A'	175	173	0.12
28	A"	2996	2960	0.14
29	A"	2996	2960	28.30
30	A"	1426	1408	0.00
31	A"	1426	1408	12.97
32	A"	1015	1002	0.00
33	A"	1013	1001	1.93
34	A"	978	966	1.17
35	A"	945	933	0.00
36	A"	780	771	0.00
37	A"	680	672	60.91
38	A"	456	450	0.00
39	A"	308	304	0.08
40	A"	128	126	0.00
41	A"	120	119	0.82
42	A"	64	63	0.71

Atom	x (Å)	y (Å)	z (Å)
H1	-1.570	-2.274	0.000
C2	-0.594	-1.780	0.000
H3	-1.558	0.071	0.000
C4	-0.586	-0.428	0.000
H5	1.558	-0.071	0.000
C6	0.586	0.428	0.000
H7	1.570	2.274	0.000
C8	0.594	1.780	0.000
H9	-1.546	2.172	0.000
H10	-0.564	3.361	0.882
H11	-0.564	3.361	-0.882
C12	-0.586	2.702	0.000
H13	1.546	-2.172	0.000
H14	0.564	-3.361	0.882
H15	0.564	-3.361	-0.882
C16	0.586	-2.702	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0943	2.3450	2.0923	3.8265	3.4568	5.5270	4.5951	4.4461	5.7921	5.7921	5.0722	3.1176	2.5517	2.5517	2.1982
C2	1.0943		2.0866	1.3520	2.7481	2.5028	4.5951	3.7520	4.0644	5.2159	5.2159	4.4812	2.1754	2.1492	2.1492	1.4977
H3	2.3450	2.0866		1.0924	3.1200	2.1741	3.8265	2.7481	2.1011	3.5489	3.5489	2.8048	3.8296	4.1302	4.1302	3.5051
C4	2.0923	1.3520	1.0924		2.1741	1.4512	3.4568	2.5028	2.7709	3.8902	3.8902	3.1293	2.7547	3.2720	3.2720	2.5585
H5	3.8265	2.7481	3.1200	2.1741		1.0924	2.3450	2.0866	3.8296	4.1302	4.1302	3.5051	2.1011	3.5489	3.5489	2.8048
C6	3.4568	2.5028	2.1741	1.4512	1.0924		2.0923	1.3520	2.7547	3.2720	3.2720	2.5585	2.7709	3.8902	3.8902	3.1293
H7	5.5270	4.5951	3.8265	3.4568	2.3450	2.0923		1.0943	3.1176	2.5517	2.5517	2.1982	4.4461	5.7921	5.7921	5.0722
C8	4.5951	3.7520	2.7481	2.5028	2.0866	1.3520	1.0943		2.1754	2.1492	2.1492	1.4977	4.0644	5.2159	5.2159	4.4812
H9	4.4461	4.0644	2.1011	2.7709	3.8296	2.7547	3.1176	2.1754		1.7769	1.7769	1.0962	5.3317	5.9869	5.9869	5.3195
H10	5.7921	5.2159	3.5489	3.8902	4.1302	3.2720	2.5517	2.1492	1.7769		1.7637	1.1014	5.9869	6.8163	7.0408	6.2337
H11	5.7921	5.2159	3.5489	3.8902	4.1302	3.2720	2.5517	2.1492	1.7769	1.7637		1.1014	5.9869	7.0408	6.8163	6.2337
C12	5.0722	4.4812	2.8048	3.1293	3.5051	2.5585	2.1982	1.4977	1.0962	1.1014	1.1014		5.3195	6.2337	6.2337	5.5291
H13	3.1176	2.1754	3.8296	2.7547	2.1011	2.7709	4.4461	4.0644	5.3317	5.9869	5.9869	5.3195		1.7769	1.7769	1.0962
H14	2.5517	2.1492	4.1302	3.2720	3.5489	3.8902	5.7921	5.2159	5.9869	6.8163	7.0408	6.2337	1.7769		1.7637	1.1014
H15	2.5517	2.1492	4.1302	3.2720	3.5489	3.8902	5.7921	5.2159	5.9869	7.0408	6.8163	6.2337	1.7769	1.7637		1.1014
C16	2.1982	1.4977	3.5051	2.5585	2.8048	3.1293	5.0722	4.4812	5.3195	6.2337	6.2337	5.5291	1.0962	1.1014	1.1014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.199	H1	C2	C16	115.120
C2	C4	H3	116.818	C2	C4	C6	126.431
C2	C16	H13	113.092	C2	C16	H14	110.640
C2	C16	H15	110.640	H3	C4	C6	116.751
C4	C2	C16	127.681	C4	C6	H5	116.751
C4	C6	C8	126.431	H5	C6	C8	116.818
C6	C8	H7	117.199	C6	C8	C12	127.681
H7	C8	C12	115.120	C8	C12	H9	113.092
C8	C12	H10	110.640	C8	C12	H11	110.640
H9	C12	H10	107.904	H9	C12	H11	107.904
H10	C12	H11	106.380	H13	C16	H14	107.904
H13	C16	H15	107.904	H14	C16	H15	106.380

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.088
2	C	-0.102
3	H	0.072
4	C	-0.094
5	H	0.072
6	C	-0.094
7	H	0.088
8	C	-0.102
9	H	0.072
10	H	0.088
11	H	0.088
12	C	-0.213
13	H	0.072
14	H	0.088
15	H	0.088
16	C	-0.213

	x	y	z
x	10.138	0.194	0.000
y	0.194	19.703	0.000
z	0.000	0.000	7.744

<r²>	247.562
(<r²>)^1/2	15.734

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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