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	hartrees
Energy at 0K	-234.537446
Energy at 298.15K	-234.546872
Nuclear repulsion energy	212.990549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3054	70.61
2	A'	3185	3047	0.00
3	A'	3166	3029	0.00
4	A'	3163	3026	37.66
5	A'	3151	3015	3.79
6	A'	3146	3010	0.00
7	A'	3042	2911	0.00
8	A'	3042	2910	68.97
9	A'	1745	1669	0.00
10	A'	1696	1622	12.96
11	A'	1516	1450	0.00
12	A'	1512	1447	20.68
13	A'	1486	1421	0.00
14	A'	1444	1382	8.83
15	A'	1431	1369	0.00
16	A'	1385	1325	8.61
17	A'	1317	1260	0.00
18	A'	1280	1224	0.64
19	A'	1186	1134	0.00
20	A'	1098	1051	0.59
21	A'	1021	977	0.00
22	A'	942	901	37.03
23	A'	931	891	0.00
24	A'	640	613	0.00
25	A'	524	501	17.69
26	A'	272	260	0.00
27	A'	184	176	0.22
28	A"	3092	2958	42.92
29	A"	3092	2958	0.00
30	A"	1504	1439	0.00
31	A"	1504	1439	13.85
32	A"	1065	1019	0.00
33	A"	1063	1017	0.53
34	A"	1020	976	0.48
35	A"	983	941	0.00
36	A"	811	776	0.00
37	A"	706	675	61.27
38	A"	468	447	0.00
39	A"	316	303	0.00
40	A"	130	124	0.00
41	A"	121	115	0.64
42	A"	65	62	0.53

Atom	x (Å)	y (Å)	z (Å)
H1	-0.901	2.605	0.000
C2	-1.081	1.530	0.000
H3	0.973	1.214	0.000
C4	0.000	0.726	0.000
H5	-0.973	-1.214	0.000
C6	0.000	-0.726	0.000
H7	0.901	-2.605	0.000
C8	1.081	-1.530	0.000
H9	2.673	-0.050	0.000
H10	3.040	-1.542	0.880
H11	3.040	-1.542	-0.880
C12	2.524	-1.133	0.000
H13	-2.673	0.050	0.000
H14	-3.040	1.542	0.880
H15	-3.040	1.542	-0.880
C16	-2.524	1.133	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0904	2.3344	2.0838	3.8199	3.4514	5.5134	4.5855	4.4527	5.7883	5.7883	5.0702	3.1094	2.5452	2.5452	2.1914
C2	1.0904		2.0784	1.3468	2.7458	2.5017	4.5855	3.7463	4.0730	5.2144	5.2144	4.4818	2.1735	2.1473	2.1473	1.4968
H3	2.3344	2.0784		1.0886	3.1119	2.1707	3.8199	2.7458	2.1182	3.5551	3.5551	2.8129	3.8276	4.1214	4.1214	3.4985
C4	2.0838	1.3468	1.0886		2.1707	1.4527	3.4514	2.5017	2.7836	3.8935	3.8935	3.1350	2.7573	3.2679	3.2679	2.5567
H5	3.8199	2.7458	3.1119	2.1707		1.0886	2.3344	2.0784	3.8276	4.1214	4.1214	3.4985	2.1183	3.5551	3.5551	2.8129
C6	3.4514	2.5017	2.1707	1.4527	1.0886		2.0838	1.3468	2.7573	3.2679	3.2679	2.5567	2.7836	3.8935	3.8935	3.1350
H7	5.5134	4.5855	3.8199	3.4514	2.3344	2.0838		1.0904	3.1094	2.5452	2.5452	2.1914	4.4527	5.7883	5.7883	5.0702
C8	4.5855	3.7463	2.7458	2.5017	2.0784	1.3468	1.0904		2.1735	2.1473	2.1473	1.4968	4.0730	5.2144	5.2144	4.4818
H9	4.4527	4.0730	2.1182	2.7836	3.8276	2.7573	3.1094	2.1735		1.7702	1.7702	1.0929	5.3471	5.9954	5.9954	5.3302
H10	5.7883	5.2144	3.5551	3.8935	4.1214	3.2679	2.5452	2.1473	1.7702		1.7593	1.0986	5.9954	6.8170	7.0403	6.2359
H11	5.7883	5.2144	3.5551	3.8935	4.1214	3.2679	2.5452	2.1473	1.7702	1.7593		1.0986	5.9954	7.0403	6.8170	6.2359
C12	5.0702	4.4818	2.8129	3.1350	3.4985	2.5567	2.1914	1.4968	1.0929	1.0986	1.0986		5.3302	6.2359	6.2359	5.5335
H13	3.1094	2.1735	3.8276	2.7573	2.1183	2.7836	4.4527	4.0730	5.3471	5.9954	5.9954	5.3302		1.7702	1.7702	1.0929
H14	2.5452	2.1473	4.1214	3.2679	3.5551	3.8935	5.7883	5.2144	5.9954	6.8170	7.0403	6.2359	1.7702		1.7593	1.0986
H15	2.5452	2.1473	4.1214	3.2679	3.5551	3.8935	5.7883	5.2144	5.9954	7.0403	6.8170	6.2359	1.7702	1.7593		1.0986
C16	2.1914	1.4968	3.4985	2.5567	2.8129	3.1350	5.0702	4.4818	5.3302	6.2359	6.2359	5.5335	1.0929	1.0986	1.0986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.129	H1	C2	C16	114.868
C2	C4	H3	116.774	C2	C4	C6	126.619
C2	C16	H13	113.207	C2	C16	H14	110.715
C2	C16	H15	110.715	H3	C4	C6	116.607
C4	C2	C16	128.003	C4	C6	H5	116.607
C4	C6	C8	126.619	H5	C6	C8	116.774
C6	C8	H7	117.129	C6	C8	C12	128.003
H7	C8	C12	114.868	C8	C12	H9	113.207
C8	C12	H10	110.715	C8	C12	H11	110.715
H9	C12	H10	107.758	H9	C12	H11	107.758
H10	C12	H11	106.392	H13	C16	H14	107.758
H13	C16	H15	107.758	H14	C16	H15	106.392

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.153	0.079
2	C	-0.146	-0.065
3	H	0.148	0.152
4	C	-0.142	-0.220
5	H	0.148	0.152
6	C	-0.142	-0.215
7	H	0.153	0.074
8	C	-0.146	-0.050
9	H	0.179	0.058
10	H	0.181	0.055
11	H	0.181	0.055
12	C	-0.554	-0.125
13	H	0.179	0.050
14	H	0.181	0.051
15	H	0.181	0.051
16	C	-0.554	-0.102

<r²>	247.013
(<r²>)^1/2	15.717

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

using model chemistry: B3PW91/6-31G*

States and conformations

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