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	hartrees
Energy at 0K	-234.628868
Energy at 298.15K	-234.638065
HF Energy	-234.628868
Nuclear repulsion energy	214.069904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3051	58.29
2	A'	3183	3045	0.00
3	A'	3167	3030	0.00
4	A'	3163	3026	15.72
5	A'	3151	3014	9.23
6	A'	3145	3009	0.00
7	A'	3046	2914	0.00
8	A'	3046	2913	60.42
9	A'	1756	1680	0.00
10	A'	1701	1627	16.26
11	A'	1494	1429	0.00
12	A'	1491	1426	24.44
13	A'	1470	1406	0.00
14	A'	1424	1362	9.93
15	A'	1411	1349	0.00
16	A'	1373	1313	5.39
17	A'	1304	1248	0.00
18	A'	1269	1214	0.27
19	A'	1178	1127	0.00
20	A'	1092	1044	0.60
21	A'	1009	966	0.00
22	A'	933	892	37.46
23	A'	925	885	0.00
24	A'	641	613	0.00
25	A'	531	508	16.19
26	A'	279	267	0.00
27	A'	193	184	0.18
28	A"	3095	2961	0.00
29	A"	3095	2961	30.86
30	A"	1480	1416	0.00
31	A"	1480	1416	14.01
32	A"	1064	1017	0.00
33	A"	1062	1016	2.23
34	A"	1034	989	2.59
35	A"	1007	963	0.00
36	A"	813	777	0.00
37	A"	703	673	66.69
38	A"	481	460	0.00
39	A"	312	298	0.19
40	A"	68	65	0.00
41	A"	40	39	1.16
42	A"	29	28	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	-1.559	-2.252	0.000
C2	-0.592	-1.762	0.000
H3	-1.554	0.061	0.000
C4	-0.588	-0.428	0.000
H5	1.554	-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	2.153	0.000
H10	-0.563	3.330	0.877
H11	-0.563	3.330	-0.877
C12	-0.588	2.679	0.000
H13	1.539	-2.153	0.000
H14	0.563	-3.330	0.877
H15	0.563	-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	2.3129	2.0668	3.8069	3.4338	5.4783	4.5538	4.4050	5.7380	5.7380	5.0264	3.0996	2.5367	2.5367	2.1888
C2	1.0847		2.0609	1.3339	2.7380	2.4870	4.5538	3.7169	4.0275	5.1671	5.1671	4.4412	2.1661	2.1360	2.1360	1.4942
H3	2.3129	2.0609		1.0827	3.1099	2.1726	3.8069	2.7380	2.0921	3.5271	3.5271	2.7913	3.8032	4.0925	4.0925	3.4776
C4	2.0668	1.3339	1.0827		2.1726	1.4537	3.4338	2.4870	2.7504	3.8592	3.8592	3.1073	2.7381	3.2430	3.2430	2.5398
H5	3.8069	2.7380	3.1099	2.1726		1.0827	2.3129	2.0609	3.8032	4.0925	4.0925	3.4776	2.0921	3.5271	3.5271	2.7913
C6	3.4338	2.4870	2.1726	1.4537	1.0827		2.0668	1.3339	2.7381	3.2430	3.2430	2.5398	2.7504	3.8592	3.8592	3.1073
H7	5.4783	4.5538	3.8069	3.4338	2.3129	2.0668		1.0847	3.0996	2.5367	2.5367	2.1888	4.4050	5.7380	5.7380	5.0264
C8	4.5538	3.7169	2.7380	2.4870	2.0609	1.3339	1.0847		2.1661	2.1360	2.1360	1.4942	4.0275	5.1671	5.1671	4.4412
H9	4.4050	4.0275	2.0921	2.7504	3.8032	2.7381	3.0996	2.1661		1.7627	1.7627	1.0874	5.2925	5.9373	5.9373	5.2794
H10	5.7380	5.1671	3.5271	3.8592	4.0925	3.2430	2.5367	2.1360	1.7627		1.7532	1.0921	5.9373	6.7552	6.9790	6.1814
H11	5.7380	5.1671	3.5271	3.8592	4.0925	3.2430	2.5367	2.1360	1.7627	1.7532		1.0921	5.9373	6.9790	6.7552	6.1814
C12	5.0264	4.4412	2.7913	3.1073	3.4776	2.5398	2.1888	1.4942	1.0874	1.0921	1.0921		5.2794	6.1814	6.1814	5.4862
H13	3.0996	2.1661	3.8032	2.7381	2.0921	2.7504	4.4050	4.0275	5.2925	5.9373	5.9373	5.2794		1.7627	1.7627	1.0874
H14	2.5367	2.1360	4.0925	3.2430	3.5271	3.8592	5.7380	5.1671	5.9373	6.7552	6.9790	6.1814	1.7627		1.7532	1.0921
H15	2.5367	2.1360	4.0925	3.2430	3.5271	3.8592	5.7380	5.1671	5.9373	6.9790	6.7552	6.1814	1.7627	1.7532		1.0921
C16	2.1888	1.4942	3.4776	2.5398	2.7913	3.1073	5.0264	4.4412	5.2794	6.1814	6.1814	5.4862	1.0874	1.0921	1.0921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.052	H1	C2	C16	115.229
C2	C4	H3	116.652	C2	C4	C6	126.235
C2	C16	H13	113.139	C2	C16	H14	110.390
C2	C16	H15	110.390	H3	C4	C6	117.113
C4	C2	C16	127.719	C4	C6	H5	117.113
C4	C6	C8	126.235	H5	C6	C8	116.652
C6	C8	H7	117.052	C6	C8	C12	127.719
H7	C8	C12	115.229	C8	C12	H9	113.139
C8	C12	H10	110.390	C8	C12	H11	110.390
H9	C12	H10	107.949	H9	C12	H11	107.949
H10	C12	H11	106.777	H13	C16	H14	107.949
H13	C16	H15	107.949	H14	C16	H15	106.777

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

using model chemistry: wB97X-D/aug-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	0.342
2	C	-0.444
3	H	0.285
4	C	-0.120
5	H	0.285
6	C	-0.120
7	H	0.342
8	C	-0.444
9	H	0.382
10	H	0.214
11	H	0.214
12	C	-0.872
13	H	0.382
14	H	0.214
15	H	0.214
16	C	-0.872

	x	y	z
x	12.012	3.549	0.000
y	3.549	16.633	0.000
z	0.000	0.000	8.236

<r²>	244.648
(<r²>)^1/2	15.641

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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