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	hartrees
Energy at 0K	-234.502486
Energy at 298.15K	-234.511791
Nuclear repulsion energy	211.607208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3068	73.02
2	A'	3078	3061	0.00
3	A'	3059	3043	0.00
4	A'	3057	3040	31.59
5	A'	3042	3026	8.22
6	A'	3038	3021	0.00
7	A'	2942	2926	0.00
8	A'	2941	2925	74.27
9	A'	1647	1638	0.00
10	A'	1610	1601	14.32
11	A'	1453	1445	0.00
12	A'	1449	1441	15.40
13	A'	1430	1422	0.00
14	A'	1381	1373	4.53
15	A'	1369	1361	0.00
16	A'	1342	1334	12.31
17	A'	1276	1269	0.00
18	A'	1241	1234	0.36
19	A'	1139	1132	0.00
20	A'	1053	1047	0.77
21	A'	984	978	0.00
22	A'	900	895	36.51
23	A'	885	880	0.00
24	A'	623	620	0.00
25	A'	510	507	14.40
26	A'	263	261	0.00
27	A'	176	175	0.13
28	A"	2975	2959	45.46
29	A"	2975	2959	0.00
30	A"	1442	1434	0.00
31	A"	1442	1434	7.55
32	A"	1025	1020	0.00
33	A"	1025	1019	0.98
34	A"	991	985	0.49
35	A"	951	946	0.00
36	A"	793	789	0.00
37	A"	693	689	37.93
38	A"	457	455	0.00
39	A"	312	311	0.01
40	A"	129	129	0.00
41	A"	119	118	0.53
42	A"	66	66	0.43

Atom	x (Å)	y (Å)	z (Å)
H1	-2.438	-1.321	0.000
C2	-1.343	-1.324	0.000
H3	-1.359	0.766	0.000
C4	-0.718	-0.121	0.000
H5	1.359	-0.766	0.000
C6	0.718	0.121	0.000
H7	2.438	1.321	0.000
C8	1.343	1.324	0.000
H9	-0.380	2.674	0.000
H10	1.043	3.276	0.883
H11	1.043	3.276	-0.883
C12	0.718	2.696	0.000
H13	0.380	-2.674	0.000
H14	-1.043	-3.276	0.883
H15	-1.043	-3.276	-0.883
C16	-0.718	-2.696	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0955	2.3487	2.0972	3.8377	3.4698	5.5458	4.6140	4.4931	5.8331	5.8331	5.1085	3.1266	2.5591	2.5591	2.2028
C2	1.0955		2.0895	1.3554	2.7589	2.5168	4.6140	3.7712	4.1116	5.2562	5.2562	4.5175	2.1888	2.1631	2.1631	1.5080
H3	2.3487	2.0895		1.0941	3.1198	2.1748	3.8377	2.7589	2.1444	3.5848	3.5848	2.8358	3.8541	4.1487	4.1487	3.5208
C4	2.0972	1.3554	1.0941		2.1748	1.4562	3.4698	2.5168	2.8149	3.9266	3.9266	3.1621	2.7789	3.2921	3.2921	2.5753
H5	3.8377	2.7589	3.1198	2.1748		1.0941	2.3487	2.0895	3.8541	4.1487	4.1487	3.5208	2.1444	3.5848	3.5848	2.8358
C6	3.4698	2.5168	2.1748	1.4562	1.0941		2.0972	1.3554	2.7789	3.2921	3.2921	2.5753	2.8149	3.9266	3.9266	3.1621
H7	5.5458	4.6140	3.8377	3.4698	2.3487	2.0972		1.0955	3.1266	2.5591	2.5591	2.2028	4.4931	5.8331	5.8331	5.1085
C8	4.6140	3.7712	2.7589	2.5168	2.0895	1.3554	1.0955		2.1888	2.1631	2.1631	1.5080	4.1116	5.2562	5.2562	4.5175
H9	4.4931	4.1116	2.1444	2.8149	3.8541	2.7789	3.1266	2.1888		1.7800	1.7800	1.0986	5.4010	6.0509	6.0509	5.3805
H10	5.8331	5.2562	3.5848	3.9266	4.1487	3.2921	2.5591	2.1631	1.7800		1.7658	1.1050	6.0509	6.8756	7.0987	6.2886
H11	5.8331	5.2562	3.5848	3.9266	4.1487	3.2921	2.5591	2.1631	1.7800	1.7658		1.1050	6.0509	7.0987	6.8756	6.2886
C12	5.1085	4.5175	2.8358	3.1621	3.5208	2.5753	2.2028	1.5080	1.0986	1.1050	1.1050		5.3805	6.2886	6.2886	5.5805
H13	3.1266	2.1888	3.8541	2.7789	2.1444	2.8149	4.4931	4.1116	5.4010	6.0509	6.0509	5.3805		1.7800	1.7800	1.0986
H14	2.5591	2.1631	4.1487	3.2921	3.5848	3.9266	5.8331	5.2562	6.0509	6.8756	7.0987	6.2886	1.7800		1.7658	1.1050
H15	2.5591	2.1631	4.1487	3.2921	3.5848	3.9266	5.8331	5.2562	6.0509	7.0987	6.8756	6.2886	1.7800	1.7658		1.1050
C16	2.2028	1.5080	3.5208	2.5753	2.8358	3.1621	5.1085	4.5175	5.3805	6.2886	6.2886	5.5805	1.0986	1.1050	1.1050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.273	H1	C2	C16	114.650
C2	C4	H3	116.680	C2	C4	C6	127.012
C2	C16	H13	113.290	C2	C16	H14	110.816
C2	C16	H15	110.816	H3	C4	C6	116.308
C4	C2	C16	128.077	C4	C6	H5	116.308
C4	C6	C8	127.012	H5	C6	C8	116.680
C6	C8	H7	117.273	C6	C8	C12	128.077
H7	C8	C12	114.650	C8	C12	H9	113.290
C8	C12	H10	110.816	C8	C12	H11	110.816
H9	C12	H10	107.758	H9	C12	H11	107.758
H10	C12	H11	106.076	H13	C16	H14	107.758
H13	C16	H15	107.758	H14	C16	H15	106.076

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.062
2	C	-0.009
3	H	0.056
4	C	-0.040
5	H	0.056
6	C	-0.040
7	H	0.062
8	C	-0.009
9	H	0.113
10	H	0.113
11	H	0.113
12	C	-0.408
13	H	0.113
14	H	0.113
15	H	0.113
16	C	-0.408

	x	y	z
x	11.215	3.864	0.000
y	3.864	16.221	0.000
z	0.000	0.000	5.981

<r²>	250.851
(<r²>)^1/2	15.838

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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