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	hartrees
Energy at 0K	-234.564242
Energy at 298.15K	-234.573459
HF Energy	-234.564242
Nuclear repulsion energy	213.087489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3054	79.80
2	A'	3200	3049	0.00
3	A'	3185	3034	0.00
4	A'	3181	3030	12.65
5	A'	3170	3020	11.37
6	A'	3164	3014	0.00
7	A'	3054	2909	0.00
8	A'	3054	2909	69.34
9	A'	1766	1682	0.00
10	A'	1708	1627	15.73
11	A'	1503	1431	0.00
12	A'	1500	1428	27.40
13	A'	1472	1402	0.00
14	A'	1433	1365	11.50
15	A'	1421	1353	0.00
16	A'	1371	1306	6.46
17	A'	1310	1248	0.00
18	A'	1272	1212	0.83
19	A'	1179	1123	0.00
20	A'	1098	1046	0.37
21	A'	1015	967	0.00
22	A'	936	892	36.44
23	A'	928	884	0.00
24	A'	642	612	0.00
25	A'	532	507	16.41
26	A'	284	270	0.00
27	A'	199	189	0.30
28	A"	3111	2964	34.70
29	A"	3111	2964	0.00
30	A"	1486	1416	16.70
31	A"	1486	1416	0.00
32	A"	1061	1011	0.00
33	A"	1060	1009	2.90
34	A"	1028	979	1.54
35	A"	1000	952	0.00
36	A"	808	770	0.00
37	A"	702	669	78.36
38	A"	475	452	0.00
39	A"	309	294	0.18
40	A"	68	65	0.00
41	A"	45	43	1.42
42	A"	37	36	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	-1.564	-2.267	0.000
C2	-0.593	-1.774	0.000
H3	-1.559	0.058	0.000
C4	-0.589	-0.431	0.000
H5	1.559	-0.058	0.000
C6	0.589	0.431	0.000
H7	1.564	2.267	0.000
C8	0.593	1.774	0.000
H9	-1.546	2.173	0.000
H10	-0.564	3.351	0.880
H11	-0.564	3.351	-0.880
C12	-0.589	2.698	0.000
H13	1.546	-2.173	0.000
H14	0.564	-3.351	0.880
H15	0.564	-3.351	-0.880
C16	0.589	-2.698	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0890	2.3252	2.0783	3.8251	3.4519	5.5079	4.5806	4.4403	5.7740	5.7740	5.0601	3.1113	2.5452	2.5452	2.1957
C2	1.0890		2.0720	1.3430	2.7524	2.5023	4.5806	3.7415	4.0614	5.2009	5.2009	4.4728	2.1756	2.1445	2.1445	1.5000
H3	2.3252	2.0720		1.0869	3.1208	2.1804	3.8251	2.7524	2.1152	3.5510	3.5510	2.8127	3.8241	4.1120	4.1120	3.4949
C4	2.0783	1.3430	1.0869		2.1804	1.4601	3.4519	2.5023	2.7751	3.8839	3.8839	3.1298	2.7556	3.2604	3.2604	2.5548
H5	3.8251	2.7524	3.1208	2.1804		1.0869	2.3252	2.0720	3.8241	4.1120	4.1120	3.4949	2.1152	3.5510	3.5510	2.8127
C6	3.4519	2.5023	2.1804	1.4601	1.0869		2.0783	1.3430	2.7556	3.2604	3.2604	2.5548	2.7751	3.8839	3.8839	3.1298
H7	5.5079	4.5806	3.8251	3.4519	2.3252	2.0783		1.0890	3.1113	2.5452	2.5452	2.1957	4.4403	5.7740	5.7740	5.0601
C8	4.5806	3.7415	2.7524	2.5023	2.0720	1.3430	1.0890		2.1756	2.1445	2.1445	1.5000	4.0614	5.2009	5.2009	4.4728
H9	4.4403	4.0614	2.1152	2.7751	3.8241	2.7556	3.1113	2.1756		1.7682	1.7682	1.0916	5.3345	5.9792	5.9792	5.3192
H10	5.7740	5.2009	3.5510	3.8839	4.1120	3.2604	2.5452	2.1445	1.7682		1.7600	1.0961	5.9792	6.7970	7.0212	6.2212
H11	5.7740	5.2009	3.5510	3.8839	4.1120	3.2604	2.5452	2.1445	1.7682	1.7600		1.0961	5.9792	7.0212	6.7970	6.2212
C12	5.0601	4.4728	2.8127	3.1298	3.4949	2.5548	2.1957	1.5000	1.0916	1.0961	1.0961		5.3192	6.2212	6.2212	5.5239
H13	3.1113	2.1756	3.8241	2.7556	2.1152	2.7751	4.4403	4.0614	5.3345	5.9792	5.9792	5.3192		1.7682	1.7682	1.0916
H14	2.5452	2.1445	4.1120	3.2604	3.5510	3.8839	5.7740	5.2009	5.9792	6.7970	7.0212	6.2212	1.7682		1.7600	1.0961
H15	2.5452	2.1445	4.1120	3.2604	3.5510	3.8839	5.7740	5.2009	5.9792	7.0212	6.7970	6.2212	1.7682	1.7600		1.0961
C16	2.1957	1.5000	3.4949	2.5548	2.8127	3.1298	5.0601	4.4728	5.3192	6.2212	6.2212	5.5239	1.0916	1.0961	1.0961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.040	H1	C2	C16	115.089
C2	C4	H3	116.626	C2	C4	C6	126.374
C2	C16	H13	113.230	C2	C16	H14	110.425
C2	C16	H15	110.425	H3	C4	C6	117.000
C4	C2	C16	127.871	C4	C6	H5	117.000
C4	C6	C8	126.374	H5	C6	C8	116.626
C6	C8	H7	117.040	C6	C8	C12	127.871
H7	C8	C12	115.089	C8	C12	H9	113.230
C8	C12	H10	110.425	C8	C12	H11	110.425
H9	C12	H10	107.851	H9	C12	H11	107.851
H10	C12	H11	106.805	H13	C16	H14	107.851
H13	C16	H15	107.851	H14	C16	H15	106.805

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.144
2	C	-0.072
3	H	0.125
4	C	-0.048
5	H	0.125
6	C	-0.048
7	H	0.144
8	C	-0.072
9	H	0.151
10	H	0.168
11	H	0.168
12	C	-0.635
13	H	0.151
14	H	0.168
15	H	0.168
16	C	-0.635

	x	y	z
x	11.402	3.868	0.000
y	3.868	16.110	0.000
z	0.000	0.000	7.555

<r²>	246.902
(<r²>)^1/2	15.713

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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