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	hartrees
Energy at 0K	-234.553085
Energy at 298.15K	-234.562274
HF Energy	-234.553085
Nuclear repulsion energy	213.095623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3064	64.23
2	A'	3097	3056	0.00
3	A'	3076	3036	0.00
4	A'	3074	3034	34.63
5	A'	3057	3018	9.41
6	A'	3053	3013	0.00
7	A'	2957	2919	0.00
8	A'	2957	2918	82.73
9	A'	1657	1636	0.00
10	A'	1618	1597	16.78
11	A'	1461	1442	0.00
12	A'	1455	1436	25.55
13	A'	1439	1420	0.00
14	A'	1389	1371	8.69
15	A'	1377	1359	0.00
16	A'	1348	1330	7.47
17	A'	1274	1258	0.00
18	A'	1242	1226	0.39
19	A'	1148	1133	0.00
20	A'	1061	1047	0.49
21	A'	991	978	0.00
22	A'	908	896	43.83
23	A'	898	886	0.00
24	A'	628	620	0.00
25	A'	514	508	15.23
26	A'	263	260	0.00
27	A'	173	171	0.10
28	A"	2996	2957	0.28
29	A"	2996	2957	40.60
30	A"	1451	1432	0.00
31	A"	1450	1432	11.24
32	A"	1028	1015	0.00
33	A"	1028	1014	3.24
34	A"	989	976	1.43
35	A"	954	942	0.00
36	A"	783	773	0.00
37	A"	684	675	61.00
38	A"	452	446	0.00
39	A"	305	301	0.15
40	A"	101	99	0.00
41	A"	92	91	0.80
42	A"	48	48	0.64

Atom	x (Å)	y (Å)	z (Å)
H1	-1.567	-2.269	0.000
C2	-0.595	-1.776	0.000
H3	-1.554	0.070	0.000
C4	-0.586	-0.427	0.000
H5	1.554	-0.070	0.000
C6	0.586	0.427	0.000
H7	1.567	2.269	0.000
C8	0.595	1.776	0.000
H9	-1.542	2.172	0.000
H10	-0.563	3.356	0.879
H11	-0.563	3.356	-0.879
C12	-0.586	2.698	0.000
H13	1.542	-2.172	0.000
H14	0.563	-3.356	0.879
H15	0.563	-3.356	-0.879
C16	0.586	-2.698	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0901	2.3388	2.0872	3.8178	3.4497	5.5148	4.5863	4.4403	5.7808	5.7808	5.0627	3.1113	2.5485	2.5485	2.1955
C2	1.0901		2.0804	1.3494	2.7436	2.4992	4.5863	3.7460	4.0598	5.2069	5.2069	4.4741	2.1737	2.1472	2.1472	1.4980
H3	2.3388	2.0804		1.0882	3.1111	2.1692	3.8178	2.7436	2.1016	3.5428	3.5428	2.8006	3.8228	4.1224	4.1224	3.4988
C4	2.0872	1.3494	1.0882		2.1692	1.4494	3.4497	2.4992	2.7689	3.8836	3.8836	3.1247	2.7522	3.2672	3.2672	2.5557
H5	3.8178	2.7436	3.1111	2.1692		1.0882	2.3388	2.0804	3.8228	4.1224	4.1224	3.4988	2.1016	3.5428	3.5428	2.8006
C6	3.4497	2.4992	2.1692	1.4494	1.0882		2.0872	1.3494	2.7522	3.2672	3.2672	2.5557	2.7689	3.8836	3.8836	3.1247
H7	5.5148	4.5863	3.8178	3.4497	2.3388	2.0872		1.0901	3.1113	2.5485	2.5485	2.1955	4.4403	5.7808	5.7808	5.0627
C8	4.5863	3.7460	2.7436	2.4992	2.0804	1.3494	1.0901		2.1737	2.1472	2.1472	1.4980	4.0598	5.2069	5.2069	4.4741
H9	4.4403	4.0598	2.1016	2.7689	3.8228	2.7522	3.1113	2.1737		1.7703	1.7703	1.0920	5.3274	5.9802	5.9802	5.3145
H10	5.7808	5.2069	3.5428	3.8836	4.1224	3.2672	2.5485	2.1472	1.7703		1.7578	1.0981	5.9802	6.8061	7.0294	6.2246
H11	5.7808	5.2069	3.5428	3.8836	4.1224	3.2672	2.5485	2.1472	1.7703	1.7578		1.0981	5.9802	7.0294	6.8061	6.2246
C12	5.0627	4.4741	2.8006	3.1247	3.4988	2.5557	2.1955	1.4980	1.0920	1.0981	1.0981		5.3145	6.2246	6.2246	5.5219
H13	3.1113	2.1737	3.8228	2.7522	2.1016	2.7689	4.4403	4.0598	5.3274	5.9802	5.9802	5.3145		1.7703	1.7703	1.0920
H14	2.5485	2.1472	4.1224	3.2672	3.5428	3.8836	5.7808	5.2069	5.9802	6.8061	7.0294	6.2246	1.7703		1.7578	1.0981
H15	2.5485	2.1472	4.1224	3.2672	3.5428	3.8836	5.7808	5.2069	5.9802	7.0294	6.8061	6.2246	1.7703	1.7578		1.0981
C16	2.1955	1.4980	3.4988	2.5557	2.8006	3.1247	5.0627	4.4741	5.3145	6.2246	6.2246	5.5219	1.0920	1.0981	1.0981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.215	H1	C2	C16	115.109
C2	C4	H3	116.819	C2	C4	C6	126.413
C2	C16	H13	113.125	C2	C16	H14	110.620
C2	C16	H15	110.620	H3	C4	C6	116.769
C4	C2	C16	127.676	C4	C6	H5	116.769
C4	C6	C8	126.413	H5	C6	C8	116.819
C6	C8	H7	117.215	C6	C8	C12	127.676
H7	C8	C12	115.109	C8	C12	H9	113.125
C8	C12	H10	110.620	C8	C12	H11	110.620
H9	C12	H10	107.865	H9	C12	H11	107.865
H10	C12	H11	106.470	H13	C16	H14	107.865
H13	C16	H15	107.865	H14	C16	H15	106.470

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.098
2	C	-0.308
3	H	0.090
4	C	0.052
5	H	0.090
6	C	0.052
7	H	0.098
8	C	-0.308
9	H	0.112
10	H	0.124
11	H	0.124
12	C	-0.292
13	H	0.112
14	H	0.124
15	H	0.124
16	C	-0.292

	x	y	z
x	10.446	0.215	0.000
y	0.215	19.831	0.000
z	0.000	0.000	8.385

<r²>	247.094
(<r²>)^1/2	15.719

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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