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	hartrees
Energy at 0K	-38.606521
Energy at 298.15K	-38.616273
Nuclear repulsion energy	115.605774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3058	138.31
2	A'	3386	3053	0.00
3	A'	3340	3011	0.00
4	A'	3334	3005	76.50
5	A'	3318	2991	41.43
6	A'	3313	2986	0.00
7	A'	3204	2888	0.00
8	A'	3204	2888	159.73
9	A'	1884	1698	0.00
10	A'	1803	1626	9.48
11	A'	1632	1471	0.00
12	A'	1630	1469	24.47
13	A'	1599	1441	0.00
14	A'	1575	1420	7.84
15	A'	1565	1411	0.00
16	A'	1507	1358	8.43
17	A'	1426	1286	0.00
18	A'	1382	1246	1.44
19	A'	1277	1151	0.00
20	A'	1190	1073	1.22
21	A'	1093	985	0.00
22	A'	996	898	23.86
23	A'	975	879	0.00
24	A'	679	612	0.00
25	A'	558	503	17.83
26	A'	290	261	0.00
27	A'	202	182	0.39
28	A"	3261	2940	138.08
29	A"	3261	2939	0.02
30	A"	1625	1465	21.67
31	A"	1625	1465	0.00
32	A"	1186	1069	0.00
33	A"	1185	1068	3.91
34	A"	1145	1032	5.82
35	A"	1129	1017	0.00
36	A"	913	823	0.00
37	A"	802	723	126.52
38	A"	507	457	0.00
39	A"	350	315	0.09
40	A"	108	97	0.00
41	A"	99	89	1.01
42	A"	61	55	0.31

Atom	x (Å)	y (Å)	z (Å)
H1	0.936	-2.608	0.000
C2	1.100	-1.538	0.000
H3	-0.962	-1.229	0.000
C4	0.000	-0.742	0.000
H5	0.962	1.229	0.000
C6	0.000	0.742	0.000
H7	-0.936	2.608	0.000
C8	-1.100	1.538	0.000
H9	-2.689	0.035	0.000
H10	-3.070	1.513	0.879
H11	-3.070	1.513	-0.879
C12	-2.560	1.112	0.000
H13	2.689	-0.034	0.000
H14	3.070	-1.513	0.879
H15	3.070	-1.513	-0.879
C16	2.560	-1.112	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0821	2.3464	2.0878	3.8367	3.4781	5.5417	4.6190	4.4862	5.8141	5.8141	5.1053	3.1138	2.5547	2.5547	2.2075
C2	1.0821		2.0849	1.3578	2.7703	2.5314	4.6190	3.7818	4.1023	5.2411	5.2411	4.5188	2.1880	2.1578	2.1578	1.5210
H3	2.3464	2.0849		1.0783	3.1211	2.1928	3.8367	2.7704	2.1398	3.5682	3.5682	2.8345	3.8415	4.1368	4.1368	3.5239
C4	2.0878	1.3578	1.0783		2.1928	1.4836	3.4781	2.5314	2.7990	3.9092	3.9092	3.1609	2.7806	3.2853	3.2853	2.5866
H5	3.8367	2.7703	3.1211	2.1928		1.0783	2.3464	2.0849	3.8415	4.1368	4.1368	3.5239	2.1397	3.5681	3.5681	2.8344
C6	3.4781	2.5314	2.1928	1.4836	1.0783		2.0878	1.3578	2.7806	3.2853	3.2853	2.5866	2.7989	3.9091	3.9091	3.1609
H7	5.5417	4.6190	3.8367	3.4781	2.3464	2.0878		1.0821	3.1138	2.5547	2.5547	2.2075	4.4860	5.8140	5.8140	5.1052
C8	4.6190	3.7818	2.7704	2.5314	2.0849	1.3578	1.0821		2.1880	2.1578	2.1578	1.5210	4.1023	5.2411	5.2411	4.5187
H9	4.4862	4.1023	2.1398	2.7990	3.8415	2.7806	3.1138	2.1880		1.7613	1.7613	1.0857	5.3787	6.0281	6.0281	5.3729
H10	5.8141	5.2411	3.5682	3.9092	4.1368	3.2853	2.5547	2.1578	1.7613		1.7572	1.0921	6.0280	6.8455	7.0674	6.2740
H11	5.8141	5.2411	3.5682	3.9092	4.1368	3.2853	2.5547	2.1578	1.7613	1.7572		1.0921	6.0280	7.0674	6.8455	6.2740
C12	5.1053	4.5188	2.8345	3.1609	3.5239	2.5866	2.2075	1.5210	1.0857	1.0921	1.0921		5.3729	6.2740	6.2740	5.5824
H13	3.1138	2.1880	3.8415	2.7806	2.1397	2.7989	4.4860	4.1023	5.3787	6.0280	6.0280	5.3729		1.7613	1.7613	1.0857
H14	2.5547	2.1578	4.1368	3.2853	3.5681	3.9091	5.8140	5.2411	6.0281	6.8455	7.0674	6.2740	1.7613		1.7572	1.0921
H15	2.5547	2.1578	4.1368	3.2853	3.5681	3.9091	5.8140	5.2411	6.0281	7.0674	6.8455	6.2740	1.7613	1.7572		1.0921
C16	2.2075	1.5210	3.5239	2.5866	2.8344	3.1609	5.1052	4.5187	5.3729	6.2740	6.2740	5.5824	1.0857	1.0921	1.0921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.219	H1	C2	C16	114.949
C2	C4	H3	117.243	C2	C4	C6	125.912
C2	C16	H13	113.091	C2	C16	H14	110.254
C2	C16	H15	110.254	H3	C4	C6	116.846
C4	C2	C16	127.832	C4	C6	H5	116.845
C4	C6	C8	125.913	H5	C6	C8	117.242
C6	C8	H7	117.219	C6	C8	C12	127.833
H7	C8	C12	114.948	C8	C12	H9	113.091
C8	C12	H10	110.254	C8	C12	H11	110.254
H9	C12	H10	107.949	H9	C12	H11	107.949
H10	C12	H11	107.128	H13	C16	H14	107.949
H13	C16	H15	107.949	H14	C16	H15	107.128

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

using model chemistry: HF/CEP-31G

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	0.203
2	C	-0.433
3	H	0.240
4	C	-0.076
5	H	0.240
6	C	-0.077
7	H	0.203
8	C	-0.433
9	H	0.129
10	H	0.110
11	H	0.110
12	C	-0.284
13	H	0.129
14	H	0.110
15	H	0.110
16	C	-0.284

	x	y	z
x	13.899	-4.781	0.000
y	-4.781	11.300	0.000
z	0.000	0.000	5.451

<r²>	203.513
(<r²>)^1/2	14.266

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

using model chemistry: HF/CEP-31G

States and conformations

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