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	hartrees
Energy at 0K	-233.297741
Energy at 298.15K	-233.307127
Nuclear repulsion energy	214.390821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3046	55.01
2	A'	3101	3043	0.00
3	A'	3087	3030	8.28
4	A'	3085	3027	0.00
5	A'	3076	3018	5.05
6	A'	3072	3015	0.00
7	A'	2971	2916	0.00
8	A'	2971	2915	41.40
9	A'	1712	1680	0.00
10	A'	1668	1637	16.73
11	A'	1442	1415	0.00
12	A'	1428	1401	26.73
13	A'	1422	1396	0.00
14	A'	1367	1342	18.61
15	A'	1348	1323	0.00
16	A'	1308	1283	3.75
17	A'	1252	1229	0.00
18	A'	1211	1188	0.84
19	A'	1151	1130	0.00
20	A'	1068	1048	0.33
21	A'	991	973	0.00
22	A'	939	921	0.00
23	A'	925	908	52.65
24	A'	627	615	0.00
25	A'	511	502	22.04
26	A'	277	272	0.00
27	A'	187	183	0.16
28	A"	3031	2974	0.00
29	A"	3031	2974	19.36
30	A"	1417	1390	17.30
31	A"	1417	1390	0.00
32	A"	1006	987	0.00
33	A"	1004	986	0.00
34	A"	977	959	0.43
35	A"	941	923	0.00
36	A"	786	771	0.00
37	A"	683	670	58.25
38	A"	457	449	0.00
39	A"	309	303	0.02
40	A"	145	143	0.00
41	A"	137	135	0.95
42	A"	73	71	0.98

Atom	x (Å)	y (Å)	z (Å)
H1	-1.567	-2.268	0.000
C2	-0.590	-1.765	0.000
H3	-1.556	0.092	0.000
C4	-0.583	-0.417	0.000
H5	1.556	-0.092	0.000
C6	0.583	0.417	0.000
H7	1.567	2.268	0.000
C8	0.590	1.765	0.000
H9	-1.544	2.105	0.000
H10	-0.588	3.323	0.882
H11	-0.588	3.323	-0.882
C12	-0.590	2.657	0.000
H13	1.544	-2.105	0.000
H14	0.588	-3.323	0.882
H15	0.588	-3.323	-0.882
C16	0.590	-2.657	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0986	2.3601	2.0956	3.8067	3.4404	5.5134	4.5740	4.3725	5.7437	5.7437	5.0203	3.1155	2.5571	2.5571	2.1927
C2	1.0986		2.0939	1.3478	2.7218	2.4784	4.5740	3.7229	3.9857	5.1639	5.1639	4.4219	2.1611	2.1432	2.1432	1.4796
H3	2.3601	2.0939		1.0986	3.1185	2.1644	3.8067	2.7218	2.0124	3.4858	3.4858	2.7401	3.7999	4.1281	4.1281	3.4881
C4	2.0956	1.3478	1.0986		2.1644	1.4347	3.4404	2.4784	2.6989	3.8428	3.8428	3.0741	2.7151	3.2545	3.2545	2.5282
H5	3.8067	2.7218	3.1185	2.1644		1.0986	2.3601	2.0939	3.7999	4.1281	4.1281	3.4881	2.0124	3.4858	3.4858	2.7401
C6	3.4404	2.4784	2.1644	1.4347	1.0986		2.0956	1.3478	2.7151	3.2545	3.2545	2.5282	2.6989	3.8428	3.8428	3.0741
H7	5.5134	4.5740	3.8067	3.4404	2.3601	2.0956		1.0986	3.1155	2.5571	2.5571	2.1927	4.3725	5.7437	5.7437	5.0203
C8	4.5740	3.7229	2.7218	2.4784	2.0939	1.3478	1.0986		2.1611	2.1432	2.1432	1.4796	3.9857	5.1639	5.1639	4.4219
H9	4.3725	3.9857	2.0124	2.6989	3.7999	2.7151	3.1155	2.1611		1.7819	1.7819	1.1014	5.2204	5.8975	5.8975	5.2178
H10	5.7437	5.1639	3.4858	3.8428	4.1281	3.2545	2.5571	2.1432	1.7819		1.7649	1.1056	5.8975	6.7487	6.9756	6.1579
H11	5.7437	5.1639	3.4858	3.8428	4.1281	3.2545	2.5571	2.1432	1.7819	1.7649		1.1056	5.8975	6.9756	6.7487	6.1579
C12	5.0203	4.4219	2.7401	3.0741	3.4881	2.5282	2.1927	1.4796	1.1014	1.1056	1.1056		5.2178	6.1579	6.1579	5.4428
H13	3.1155	2.1611	3.7999	2.7151	2.0124	2.6989	4.3725	3.9857	5.2204	5.8975	5.8975	5.2178		1.7819	1.7819	1.1014
H14	2.5571	2.1432	4.1281	3.2545	3.4858	3.8428	5.7437	5.1639	5.8975	6.7487	6.9756	6.1579	1.7819		1.7649	1.1056
H15	2.5571	2.1432	4.1281	3.2545	3.4858	3.8428	5.7437	5.1639	5.8975	6.9756	6.7487	6.1579	1.7819	1.7649		1.1056
C16	2.1927	1.4796	3.4881	2.5282	2.7401	3.0741	5.0203	4.4219	5.2178	6.1579	6.1579	5.4428	1.1014	1.1056	1.1056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.516	H1	C2	C16	115.745
C2	C4	H3	117.349	C2	C4	C6	125.892
C2	C16	H13	112.892	C2	C16	H14	111.177
C2	C16	H15	111.177	H3	C4	C6	116.758
C4	C2	C16	126.739	C4	C6	H5	116.759
C4	C6	C8	125.892	H5	C6	C8	117.349
C6	C8	H7	117.516	C6	C8	C12	126.739
H7	C8	C12	115.745	C8	C12	H9	112.892
C8	C12	H10	111.176	C8	C12	H11	111.176
H9	C12	H10	107.676	H9	C12	H11	107.676
H10	C12	H11	105.909	H13	C16	H14	107.676
H13	C16	H15	107.676	H14	C16	H15	105.909

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

using model chemistry: LSDA/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
1	H	0.110
2	C	-0.113
3	H	0.091
4	C	-0.077
5	H	0.091
6	C	-0.077
7	H	0.110
8	C	-0.113
9	H	0.142
10	H	0.156
11	H	0.156
12	C	-0.466
13	H	0.142
14	H	0.156
15	H	0.156
16	C	-0.466

	x	y	z
x	8.909	0.237	0.000
y	0.237	17.979	0.000
z	0.000	0.000	5.499

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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