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	hartrees
Energy at 0K	-234.724381
Energy at 298.15K	-234.733817
HF Energy	-234.724381
Nuclear repulsion energy	213.564835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3050	48.76
2	A'	3160	3042	0.00
3	A'	3137	3019	0.00
4	A'	3135	3017	30.16
5	A'	3115	2999	10.25
6	A'	3112	2995	0.00
7	A'	3017	2905	0.00
8	A'	3017	2904	65.55
9	A'	1710	1646	0.00
10	A'	1665	1603	14.68
11	A'	1492	1436	0.00
12	A'	1487	1431	24.11
13	A'	1474	1419	0.00
14	A'	1426	1372	9.11
15	A'	1413	1360	0.00
16	A'	1384	1333	6.59
17	A'	1306	1257	0.00
18	A'	1275	1227	0.34
19	A'	1177	1133	0.00
20	A'	1088	1048	0.62
21	A'	1009	971	0.00
22	A'	926	891	39.51
23	A'	915	881	0.00
24	A'	641	617	0.00
25	A'	527	508	15.67
26	A'	271	261	0.00
27	A'	185	178	0.12
28	A"	3052	2938	0.00
29	A"	3052	2938	36.34
30	A"	1482	1427	0.00
31	A"	1482	1427	12.27
32	A"	1062	1022	0.00
33	A"	1060	1021	2.79
34	A"	1026	988	1.67
35	A"	995	958	0.00
36	A"	811	781	0.00
37	A"	709	682	63.37
38	A"	478	460	0.00
39	A"	320	308	0.11
40	A"	120	116	0.00
41	A"	111	107	0.60
42	A"	63	60	0.68

Atom	x (Å)	y (Å)	z (Å)
H1	-1.560	-2.260	0.000
C2	-0.591	-1.771	0.000
H3	-1.550	0.060	0.000
C4	-0.585	-0.430	0.000
H5	1.550	-0.060	0.000
C6	0.585	0.430	0.000
H7	1.560	2.260	0.000
C8	0.591	1.771	0.000
H9	-1.540	2.176	0.000
H10	-0.560	3.351	0.876
H11	-0.560	3.351	-0.876
C12	-0.585	2.697	0.000
H13	1.540	-2.176	0.000
H14	0.560	-3.351	0.876
H15	0.560	-3.351	-0.876
C16	0.585	-2.697	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0853	2.3200	2.0736	3.8094	3.4400	5.4918	4.5688	4.4357	5.7659	5.7659	5.0515	3.1011	2.5402	2.5402	2.1892
C2	1.0853		2.0675	1.3414	2.7408	2.4952	4.5688	3.7342	4.0595	5.1964	5.1964	4.4679	2.1690	2.1419	2.1419	1.4966
H3	2.3200	2.0675		1.0828	3.1030	2.1668	3.8094	2.7408	2.1156	3.5463	3.5463	2.8076	3.8145	4.1057	4.1057	3.4873
C4	2.0736	1.3414	1.0828		2.1668	1.4514	3.4400	2.4952	2.7752	3.8809	3.8809	3.1265	2.7502	3.2574	3.2574	2.5511
H5	3.8094	2.7408	3.1030	2.1668		1.0828	2.3200	2.0675	3.8145	4.1057	4.1057	3.4873	2.1157	3.5463	3.5463	2.8076
C6	3.4400	2.4952	2.1668	1.4514	1.0828		2.0736	1.3414	2.7502	3.2574	3.2574	2.5511	2.7752	3.8809	3.8809	3.1265
H7	5.4918	4.5688	3.8094	3.4400	2.3200	2.0736		1.0853	3.1011	2.5402	2.5402	2.1892	4.4357	5.7659	5.7659	5.0515
C8	4.5688	3.7342	2.7408	2.4952	2.0675	1.3414	1.0853		2.1690	2.1419	2.1419	1.4966	4.0595	5.1964	5.1964	4.4679
H9	4.4357	4.0595	2.1156	2.7752	3.8145	2.7502	3.1011	2.1690		1.7630	1.7630	1.0877	5.3314	5.9769	5.9769	5.3159
H10	5.7659	5.1964	3.5463	3.8809	4.1057	3.2574	2.5402	2.1419	1.7630		1.7520	1.0936	5.9769	6.7947	7.0170	6.2171
H11	5.7659	5.1964	3.5463	3.8809	4.1057	3.2574	2.5402	2.1419	1.7630	1.7520		1.0936	5.9769	7.0170	6.7947	6.2171
C12	5.0515	4.4679	2.8076	3.1265	3.4873	2.5511	2.1892	1.4966	1.0877	1.0936	1.0936		5.3159	6.2171	6.2171	5.5190
H13	3.1011	2.1690	3.8145	2.7502	2.1157	2.7752	4.4357	4.0595	5.3314	5.9769	5.9769	5.3159		1.7630	1.7630	1.0877
H14	2.5402	2.1419	4.1057	3.2574	3.5463	3.8809	5.7659	5.1964	5.9769	6.7947	7.0170	6.2171	1.7630		1.7520	1.0936
H15	2.5402	2.1419	4.1057	3.2574	3.5463	3.8809	5.7659	5.1964	5.9769	7.0170	6.7947	6.2171	1.7630	1.7520		1.0936
C16	2.1892	1.4966	3.4873	2.5511	2.8076	3.1265	5.0515	4.4679	5.3159	6.2171	6.2171	5.5190	1.0877	1.0936	1.0936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.020	H1	C2	C16	115.037
C2	C4	H3	116.646	C2	C4	C6	126.577
C2	C16	H13	113.183	C2	C16	H14	110.607
C2	C16	H15	110.607	H3	C4	C6	116.777
C4	C2	C16	127.943	C4	C6	H5	116.777
C4	C6	C8	126.577	H5	C6	C8	116.646
C6	C8	H7	117.020	C6	C8	C12	127.943
H7	C8	C12	115.037	C8	C12	H9	113.182
C8	C12	H10	110.607	C8	C12	H11	110.607
H9	C12	H10	107.851	H9	C12	H11	107.851
H10	C12	H11	106.463	H13	C16	H14	107.851
H13	C16	H15	107.851	H14	C16	H15	106.463

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

using model chemistry: B3LYP/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	0.099
2	C	-0.107
3	H	0.091
4	C	-0.109
5	H	0.091
6	C	-0.109
7	H	0.099
8	C	-0.107
9	H	0.070
10	H	0.088
11	H	0.088
12	C	-0.220
13	H	0.070
14	H	0.088
15	H	0.088
16	C	-0.220

	x	y	z
x	11.600	-3.713	0.000
y	-3.713	17.065	0.000
z	0.000	0.000	7.606

<r²>	246.616
(<r²>)^1/2	15.704

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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