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	hartrees
Energy at 0K	-234.626833
Energy at 298.15K	-234.635991
HF Energy	-234.626833
Nuclear repulsion energy	214.070859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3051	62.01
2	A'	3185	3045	0.00
3	A'	3168	3029	0.00
4	A'	3164	3025	16.69
5	A'	3152	3013	9.55
6	A'	3147	3008	0.00
7	A'	3046	2912	0.00
8	A'	3046	2912	60.56
9	A'	1760	1682	0.00
10	A'	1705	1630	14.57
11	A'	1495	1429	0.00
12	A'	1491	1426	24.09
13	A'	1470	1405	0.00
14	A'	1425	1362	10.09
15	A'	1412	1349	0.00
16	A'	1373	1313	5.37
17	A'	1305	1247	0.00
18	A'	1270	1214	0.39
19	A'	1179	1127	0.00
20	A'	1091	1043	0.61
21	A'	1010	965	0.00
22	A'	933	892	36.84
23	A'	925	885	0.00
24	A'	641	613	0.00
25	A'	532	508	16.57
26	A'	278	265	0.00
27	A'	190	182	0.19
28	A"	3096	2960	34.58
29	A"	3096	2960	0.00
30	A"	1481	1416	0.00
31	A"	1481	1416	13.59
32	A"	1063	1016	0.00
33	A"	1062	1015	1.62
34	A"	1034	988	2.26
35	A"	1007	962	0.00
36	A"	812	777	0.00
37	A"	702	672	65.66
38	A"	481	460	0.00
39	A"	311	298	0.13
40	A"	65	62	0.00
41	A"	37	35	1.10
42	A"	20	20	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	-1.559	-2.252	0.000
C2	-0.592	-1.762	0.000
H3	-1.553	0.061	0.000
C4	-0.588	-0.428	0.000
H5	1.553	-0.061	0.000
C6	0.588	0.428	0.000
H7	1.559	2.252	0.000
C8	0.592	1.762	0.000
H9	-1.539	2.152	0.000
H10	-0.564	3.330	0.877
H11	-0.564	3.330	-0.877
C12	-0.588	2.679	0.000
H13	1.539	-2.152	0.000
H14	0.564	-3.330	0.877
H15	0.564	-3.330	-0.877
C16	0.588	-2.679	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0847	2.3137	2.0670	3.8064	3.4340	5.4787	4.5539	4.4047	5.7382	5.7382	5.0265	3.0994	2.5370	2.5370	2.1886
C2	1.0847		2.0610	1.3336	2.7373	2.4869	4.5539	3.7166	4.0267	5.1669	5.1669	4.4409	2.1660	2.1365	2.1365	1.4943
H3	2.3137	2.0610		1.0827	3.1093	2.1721	3.8064	2.7373	2.0910	3.5263	3.5263	2.7905	3.8028	4.0931	4.0931	3.4778
C4	2.0670	1.3336	1.0827		2.1721	1.4537	3.4340	2.4869	2.7499	3.8592	3.8592	3.1072	2.7376	3.2431	3.2431	2.5396
H5	3.8064	2.7373	3.1093	2.1721		1.0827	2.3137	2.0610	3.8028	4.0931	4.0931	3.4778	2.0910	3.5263	3.5263	2.7905
C6	3.4340	2.4869	2.1721	1.4537	1.0827		2.0670	1.3336	2.7376	3.2431	3.2431	2.5396	2.7499	3.8592	3.8592	3.1072
H7	5.4787	4.5539	3.8064	3.4340	2.3137	2.0670		1.0847	3.0994	2.5370	2.5370	2.1886	4.4047	5.7382	5.7382	5.0265
C8	4.5539	3.7166	2.7373	2.4869	2.0610	1.3336	1.0847		2.1660	2.1365	2.1365	1.4943	4.0267	5.1669	5.1669	4.4409
H9	4.4047	4.0267	2.0910	2.7499	3.8028	2.7376	3.0994	2.1660		1.7627	1.7627	1.0875	5.2915	5.9369	5.9369	5.2787
H10	5.7382	5.1669	3.5263	3.8592	4.0931	3.2431	2.5370	2.1365	1.7627		1.7533	1.0922	5.9369	6.7554	6.9792	6.1814
H11	5.7382	5.1669	3.5263	3.8592	4.0931	3.2431	2.5370	2.1365	1.7627	1.7533		1.0922	5.9369	6.9792	6.7554	6.1814
C12	5.0265	4.4409	2.7905	3.1072	3.4778	2.5396	2.1886	1.4943	1.0875	1.0922	1.0922		5.2787	6.1814	6.1814	5.4859
H13	3.0994	2.1660	3.8028	2.7376	2.0910	2.7499	4.4047	4.0267	5.2915	5.9369	5.9369	5.2787		1.7627	1.7627	1.0875
H14	2.5370	2.1365	4.0931	3.2431	3.5263	3.8592	5.7382	5.1669	5.9369	6.7554	6.9792	6.1814	1.7627		1.7533	1.0922
H15	2.5370	2.1365	4.0931	3.2431	3.5263	3.8592	5.7382	5.1669	5.9369	6.9792	6.7554	6.1814	1.7627	1.7533		1.0922
C16	2.1886	1.4943	3.4778	2.5396	2.7905	3.1072	5.0265	4.4409	5.2787	6.1814	6.1814	5.4859	1.0875	1.0922	1.0922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.087	H1	C2	C16	115.204
C2	C4	H3	116.683	C2	C4	C6	126.249
C2	C16	H13	113.118	C2	C16	H14	110.415
C2	C16	H15	110.415	H3	C4	C6	117.068
C4	C2	C16	127.710	C4	C6	H5	117.068
C4	C6	C8	126.249	H5	C6	C8	116.683
C6	C8	H7	117.086	C6	C8	C12	127.710
H7	C8	C12	115.204	C8	C12	H9	113.118
C8	C12	H10	110.415	C8	C12	H11	110.415
H9	C12	H10	107.940	H9	C12	H11	107.940
H10	C12	H11	106.765	H13	C16	H14	107.940
H13	C16	H15	107.940	H14	C16	H15	106.765

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.115
2	C	-0.149
3	H	0.126
4	C	-0.122
5	H	0.126
6	C	-0.122
7	H	0.115
8	C	-0.149
9	H	0.088
10	H	0.091
11	H	0.091
12	C	-0.241
13	H	0.088
14	H	0.091
15	H	0.091
16	C	-0.241

	x	y	z
x	11.401	3.643	0.000
y	3.643	16.184	0.000
z	0.000	0.000	6.969

<r²>	244.552
(<r²>)^1/2	15.638

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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