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	hartrees
Energy at 0K	-234.368395
Energy at 298.15K	-234.377816
HF Energy	-234.368395
Nuclear repulsion energy	213.332905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3055	62.16
2	A'	3193	3048	0.00
3	A'	3175	3032	0.00
4	A'	3173	3029	24.34
5	A'	3159	3016	6.71
6	A'	3155	3012	0.00
7	A'	3049	2911	0.03
8	A'	3048	2911	65.72
9	A'	1742	1663	0.00
10	A'	1692	1615	17.03
11	A'	1493	1425	0.00
12	A'	1487	1420	28.28
13	A'	1473	1406	0.00
14	A'	1423	1359	12.86
15	A'	1408	1344	0.00
16	A'	1370	1308	6.29
17	A'	1305	1246	0.00
18	A'	1269	1211	0.84
19	A'	1180	1127	0.00
20	A'	1091	1042	0.20
21	A'	1015	969	0.00
22	A'	939	896	42.47
23	A'	934	892	0.00
24	A'	640	611	0.00
25	A'	524	500	18.21
26	A'	271	259	0.00
27	A'	183	175	0.16
28	A"	3104	2964	2.09
29	A"	3104	2964	27.67
30	A"	1480	1413	0.00
31	A"	1480	1413	16.76
32	A"	1055	1007	0.00
33	A"	1054	1006	2.93
34	A"	1020	974	1.22
35	A"	988	943	0.00
36	A"	810	774	0.00
37	A"	707	675	77.87
38	A"	472	451	0.00
39	A"	318	303	0.10
40	A"	123	117	0.00
41	A"	113	108	1.09
42	A"	63	60	0.77

Atom	x (Å)	y (Å)	z (Å)
H1	-0.976	2.478	0.000
C2	-1.110	1.455	0.000
H3	0.897	1.176	0.000
C4	0.000	0.683	0.000
H5	-0.897	-1.176	0.000
C6	-0.000	-0.684	0.000
H7	0.976	-2.478	0.000
C8	1.109	-1.455	0.000
H9	2.506	0.122	0.000
H10	3.003	-1.322	0.884
H11	3.003	-1.322	-0.884
C12	2.479	-0.964	0.000
H13	-2.506	-0.123	0.000
H14	-3.002	1.324	0.886
H15	-3.002	1.324	-0.886
C16	-2.479	0.964	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0312	2.2808	2.0425	3.6544	3.3085	5.3262	4.4518	4.2037	5.5729	5.5729	4.8767	3.0171	2.4941	2.4941	2.1332
C2	1.0312		2.0256	1.3516	2.6396	2.4094	4.4517	3.6599	3.8533	5.0410	5.0410	4.3278	2.1071	2.0936	2.0936	1.4549
H3	2.2808	2.0256		1.0229	2.9573	2.0642	3.6545	2.6396	1.9233	3.3851	3.3851	2.6612	3.6420	4.0007	4.0007	3.3823
C4	2.0425	1.3516	1.0229		2.0642	1.3671	3.3085	2.4094	2.5679	3.7181	3.7181	2.9764	2.6326	3.1948	3.1948	2.4948
H5	3.6544	2.6396	2.9573	2.0642		1.0229	2.2808	2.0256	3.6418	4.0016	4.0016	3.3822	1.9234	3.3859	3.3859	2.6612
C6	3.3085	2.4094	2.0642	1.3671	1.0229		2.0425	1.3515	2.6324	3.1952	3.1952	2.4947	2.5681	3.7182	3.7182	2.9764
H7	5.3262	4.4517	3.6545	3.3085	2.2808	2.0425		1.0312	3.0170	2.4954	2.4954	2.1332	4.2037	5.5732	5.5732	4.8767
C8	4.4518	3.6599	2.6396	2.4094	2.0256	1.3515	1.0312		2.1070	2.0942	2.0942	1.4548	3.8534	5.0410	5.0410	4.3278
H9	4.2037	3.8533	1.9233	2.5679	3.6418	2.6324	3.0170	2.1070		1.7651	1.7651	1.0869	5.0180	5.7065	5.7065	5.0554
H10	5.5729	5.0410	3.3851	3.7181	4.0016	3.1952	2.4954	2.0942	1.7651		1.7672	1.0882	5.7074	6.5625	6.7968	6.0053
H11	5.5729	5.0410	3.3851	3.7181	4.0016	3.1952	2.4954	2.0942	1.7651	1.7672		1.0882	5.7074	6.7968	6.5625	6.0053
C12	4.8767	4.3278	2.6612	2.9764	3.3822	2.4947	2.1332	1.4548	1.0869	1.0882	1.0882		5.0555	6.0048	6.0048	5.3195
H13	3.0171	2.1071	3.6420	2.6326	1.9234	2.5681	4.2037	3.8534	5.0180	5.7074	5.7074	5.0555		1.7670	1.7670	1.0868
H14	2.4941	2.0936	4.0007	3.1948	3.3859	3.7182	5.5732	5.0410	5.7065	6.5625	6.7968	6.0048	1.7670		1.7716	1.0898
H15	2.4941	2.0936	4.0007	3.1948	3.3859	3.7182	5.5732	5.0410	5.7065	6.7968	6.5625	6.0048	1.7670	1.7716		1.0898
C16	2.1332	1.4549	3.3823	2.4948	2.6612	2.9764	4.8767	4.3278	5.0554	6.0053	6.0053	5.3195	1.0868	1.0898	1.0898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.377	H1	C2	C16	117.175
C2	C4	H3	116.417	C2	C4	C6	124.813
C2	C16	H13	111.165	C2	C16	H14	109.889
C2	C16	H15	109.889	H3	C4	C6	118.770
C4	C2	C16	125.448	C4	C6	H5	118.769
C4	C6	C8	124.817	H5	C6	C8	116.414
C6	C8	H7	117.377	C6	C8	C12	125.445
H7	C8	C12	117.178	C8	C12	H9	111.161
C8	C12	H10	110.036	C8	C12	H11	110.036
H9	C12	H10	108.483	H9	C12	H11	108.483
H10	C12	H11	108.579	H13	C16	H14	108.550
H13	C16	H15	108.550	H14	C16	H15	108.743

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.149
2	C	-0.067
3	H	0.131
4	C	-0.023
5	H	0.131
6	C	-0.023
7	H	0.149
8	C	-0.067
9	H	0.160
10	H	0.177
11	H	0.177
12	C	-0.703
13	H	0.160
14	H	0.177
15	H	0.177
16	C	-0.703

	x	y	z
x	11.604	4.010	0.000
y	4.010	16.469	0.000
z	0.000	0.000	7.531

<r²>	246.408
(<r²>)^1/2	15.697

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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