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	hartrees
Energy at 0K	-234.510812
Energy at 298.15K	-234.520077
Nuclear repulsion energy	211.000707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3072	77.56
2	A'	3081	3064	0.00
3	A'	3062	3046	0.00
4	A'	3060	3044	37.05
5	A'	3045	3029	7.90
6	A'	3040	3024	0.00
7	A'	2945	2929	0.10
8	A'	2945	2929	84.03
9	A'	1640	1632	0.00
10	A'	1600	1592	16.56
11	A'	1458	1450	0.00
12	A'	1453	1445	26.63
13	A'	1431	1423	0.00
14	A'	1386	1378	7.75
15	A'	1375	1368	0.00
16	A'	1343	1336	9.57
17	A'	1272	1265	0.00
18	A'	1241	1234	0.70
19	A'	1140	1134	0.00
20	A'	1055	1049	0.65
21	A'	985	979	0.00
22	A'	898	893	43.21
23	A'	884	879	0.00
24	A'	623	620	0.00
25	A'	512	510	15.04
26	A'	262	261	0.00
27	A'	177	176	0.13
28	A"	2980	2964	25.85
29	A"	2980	2964	17.00
30	A"	1448	1440	0.00
31	A"	1448	1440	13.79
32	A"	1023	1018	0.00
33	A"	1023	1018	2.80
34	A"	979	973	0.84
35	A"	943	938	0.00
36	A"	780	776	0.00
37	A"	683	680	67.62
38	A"	452	450	0.00
39	A"	309	307	0.06
40	A"	122	122	0.00
41	A"	115	114	0.76
42	A"	68	68	1.06

Atom	x (Å)	y (Å)	z (Å)
H1	-0.905	2.629	0.000
C2	-1.091	1.547	0.000
H3	0.979	1.221	0.000
C4	0.000	0.731	0.000
H5	-0.979	-1.221	0.000
C6	-0.000	-0.731	0.000
H7	0.905	-2.629	0.000
C8	1.091	-1.547	0.000
H9	2.705	-0.063	0.000
H10	3.067	-1.566	0.884
H11	3.067	-1.566	-0.884
C12	2.550	-1.151	0.000
H13	-2.705	0.063	0.000
H14	-3.067	1.566	0.884
H15	-3.067	1.566	-0.884
C16	-2.550	1.151	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0972	2.3519	2.1027	3.8507	3.4791	5.5601	4.6283	4.5026	5.8445	5.8445	5.1208	3.1340	2.5664	2.5664	2.2107
C2	1.0972		2.0958	1.3626	2.7709	2.5257	4.6284	3.7863	4.1228	5.2694	5.2694	4.5316	2.1926	2.1654	2.1654	1.5116
H3	2.3519	2.0958		1.0955	3.1312	2.1840	3.8507	2.7709	2.1506	3.5933	3.5933	2.8452	3.8619	4.1566	4.1566	3.5298
C4	2.1027	1.3626	1.0955		2.1840	1.4613	3.4791	2.5257	2.8186	3.9327	3.9327	3.1690	2.7858	3.2998	3.2998	2.5841
H5	3.8507	2.7709	3.1312	2.1840		1.0955	2.3519	2.0958	3.8619	4.1566	4.1566	3.5298	2.1506	3.5933	3.5933	2.8452
C6	3.4791	2.5257	2.1840	1.4613	1.0955		2.1027	1.3626	2.7858	3.2998	3.2998	2.5841	2.8186	3.9327	3.9327	3.1690
H7	5.5601	4.6284	3.8507	3.4791	2.3519	2.1027		1.0972	3.1339	2.5664	2.5664	2.2107	4.5026	5.8445	5.8445	5.1208
C8	4.6283	3.7863	2.7709	2.5257	2.0958	1.3626	1.0972		2.1926	2.1654	2.1654	1.5116	4.1228	5.2694	5.2694	4.5316
H9	4.5026	4.1228	2.1506	2.8186	3.8619	2.7858	3.1339	2.1926		1.7816	1.7816	1.0995	5.4106	6.0623	6.0623	5.3927
H10	5.8445	5.2694	3.5933	3.9327	4.1566	3.2998	2.5664	2.1654	1.7816		1.7688	1.1056	6.0623	6.8881	7.1116	6.3022
H11	5.8445	5.2694	3.5933	3.9327	4.1566	3.2998	2.5664	2.1654	1.7816	1.7688		1.1056	6.0623	7.1116	6.8881	6.3022
C12	5.1208	4.5316	2.8452	3.1690	3.5298	2.5841	2.2107	1.5116	1.0995	1.1056	1.1056		5.3927	6.3022	6.3022	5.5951
H13	3.1340	2.1926	3.8619	2.7858	2.1506	2.8186	4.5026	4.1228	5.4106	6.0623	6.0623	5.3927		1.7815	1.7815	1.0995
H14	2.5664	2.1654	4.1566	3.2998	3.5933	3.9327	5.8445	5.2694	6.0623	6.8881	7.1116	6.3022	1.7815		1.7688	1.1056
H15	2.5664	2.1654	4.1566	3.2998	3.5933	3.9327	5.8445	5.2694	6.0623	7.1116	6.8881	6.3022	1.7815	1.7688		1.1056
C16	2.2107	1.5116	3.5298	2.5841	2.8452	3.1690	5.1208	4.5316	5.3927	6.3022	6.3022	5.5951	1.0995	1.1056	1.1056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.069	H1	C2	C16	114.935
C2	C4	H3	116.571	C2	C4	C6	126.820
C2	C16	H13	113.285	C2	C16	H14	110.708
C2	C16	H15	110.708	H3	C4	C6	116.609
C4	C2	C16	127.996	C4	C6	H5	116.609
C4	C6	C8	126.820	H5	C6	C8	116.571
C6	C8	H7	117.069	C6	C8	C12	127.997
H7	C8	C12	114.935	C8	C12	H9	113.285
C8	C12	H10	110.707	C8	C12	H11	110.707
H9	C12	H10	107.791	H9	C12	H11	107.791
H10	C12	H11	106.252	H13	C16	H14	107.790
H13	C16	H15	107.790	H14	C16	H15	106.252

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

using model chemistry: BLYP/6-31+G**

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	0.111
2	C	-0.033
3	H	0.091
4	C	0.050
5	H	0.091
6	C	0.050
7	H	0.111
8	C	-0.033
9	H	0.142
10	H	0.157
11	H	0.157
12	C	-0.675
13	H	0.142
14	H	0.157
15	H	0.157
16	C	-0.675

<r²>	252.893
(<r²>)^1/2	15.903

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

using model chemistry: BLYP/6-31+G**

States and conformations

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