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	hartrees
Energy at 0K	-234.470674
Energy at 298.15K	-234.479914
HF Energy	-234.470674
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3057	95.85
2	A'	3111	3050	0.00
3	A'	3093	3033	0.00
4	A'	3089	3028	49.46
5	A'	3078	3017	3.31
6	A'	3072	3011	0.00
7	A'	2971	2913	0.00
8	A'	2970	2912	93.14
9	A'	1684	1651	0.00
10	A'	1644	1611	13.32
11	A'	1491	1462	0.00
12	A'	1488	1458	17.91
13	A'	1461	1432	0.00
14	A'	1418	1390	5.90
15	A'	1407	1379	0.00
16	A'	1363	1337	11.64
17	A'	1293	1267	0.00
18	A'	1258	1233	0.58
19	A'	1161	1138	0.00
20	A'	1077	1056	0.98
21	A'	1004	985	0.00
22	A'	920	902	37.24
23	A'	907	889	0.00
24	A'	631	618	0.00
25	A'	516	506	16.05
26	A'	270	265	0.00
27	A'	180	177	0.20
28	A"	3016	2957	58.53
29	A"	3016	2957	0.00
30	A"	1482	1453	0.00
31	A"	1481	1452	10.74
32	A"	1042	1022	0.00
33	A"	1042	1022	0.50
34	A"	986	966	0.59
35	A"	945	926	0.00
36	A"	786	771	0.00
37	A"	686	673	53.38
38	A"	449	440	0.00
39	A"	303	298	0.00
40	A"	117	114	0.00
41	A"	108	106	0.68
42	A"	53	52	0.48

Atom	x (Å)	y (Å)	z (Å)
H1	-1.571	-2.280	0.000
C2	-0.595	-1.784	0.000
H3	-1.559	0.071	0.000
C4	-0.587	-0.429	0.000
H5	1.559	-0.071	0.000
C6	0.587	0.429	0.000
H7	1.571	2.280	0.000
C8	0.595	1.784	0.000
H9	-1.548	2.184	0.000
H10	-0.565	3.373	0.883
H11	-0.565	3.373	-0.883
C12	-0.587	2.712	0.000
H13	1.548	-2.184	0.000
H14	0.565	-3.373	0.883
H15	0.565	-3.373	-0.883
C16	0.587	-2.712	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0947	2.3511	2.0968	3.8312	3.4638	5.5384	4.6061	4.4640	5.8095	5.8095	5.0886	3.1213	2.5572	2.5572	2.2012
C2	1.0947		2.0905	1.3556	2.7524	2.5094	4.6061	3.7624	4.0810	5.2325	5.2325	4.4968	2.1806	2.1564	2.1564	1.5029
H3	2.3511	2.0905		1.0927	3.1204	2.1751	3.8312	2.7524	2.1128	3.5595	3.5595	2.8144	3.8388	4.1413	4.1413	3.5142
C4	2.0968	1.3556	1.0927		2.1751	1.4539	3.4638	2.5094	2.7839	3.9031	3.9031	3.1412	2.7638	3.2824	3.2824	2.5674
H5	3.8312	2.7524	3.1204	2.1751		1.0927	2.3511	2.0905	3.8388	4.1413	4.1413	3.5142	2.1128	3.5595	3.5595	2.8144
C6	3.4638	2.5094	2.1751	1.4539	1.0927		2.0968	1.3556	2.7638	3.2824	3.2824	2.5674	2.7839	3.9031	3.9031	3.1412
H7	5.5384	4.6061	3.8312	3.4638	2.3511	2.0968		1.0947	3.1213	2.5572	2.5572	2.2012	4.4640	5.8095	5.8095	5.0886
C8	4.6061	3.7624	2.7524	2.5094	2.0905	1.3556	1.0947		2.1806	2.1564	2.1564	1.5029	4.0810	5.2325	5.2325	4.4968
H9	4.4640	4.0810	2.1128	2.7839	3.8388	2.7638	3.1213	2.1806		1.7779	1.7779	1.0971	5.3539	6.0102	6.0102	5.3414
H10	5.8095	5.2325	3.5595	3.9031	4.1413	3.2824	2.5572	2.1564	1.7779		1.7666	1.1032	6.0102	6.8398	7.0643	6.2559
H11	5.8095	5.2325	3.5595	3.9031	4.1413	3.2824	2.5572	2.1564	1.7779	1.7666		1.1032	6.0102	7.0643	6.8398	6.2559
C12	5.0886	4.4968	2.8144	3.1412	3.5142	2.5674	2.2012	1.5029	1.0971	1.1032	1.1032		5.3414	6.2559	6.2559	5.5501
H13	3.1213	2.1806	3.8388	2.7638	2.1128	2.7839	4.4640	4.0810	5.3539	6.0102	6.0102	5.3414		1.7779	1.7779	1.0971
H14	2.5572	2.1564	4.1413	3.2824	3.5595	3.9031	5.8095	5.2325	6.0102	6.8398	7.0643	6.2559	1.7779		1.7666	1.1032
H15	2.5572	2.1564	4.1413	3.2824	3.5595	3.9031	5.8095	5.2325	6.0102	7.0643	6.8398	6.2559	1.7779	1.7666		1.1032
C16	2.2012	1.5029	3.5142	2.5674	2.8144	3.1412	5.0886	4.4968	5.3414	6.2559	6.2559	5.5501	1.0971	1.1032	1.1032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.219	H1	C2	C16	114.839
C2	C4	H3	116.819	C2	C4	C6	126.628
C2	C16	H13	113.086	C2	C16	H14	110.733
C2	C16	H15	110.733	H3	C4	C6	116.553
C4	C2	C16	127.942	C4	C6	H5	116.553
C4	C6	C8	126.628	H5	C6	C8	116.819
C6	C8	H7	117.219	C6	C8	C12	127.942
H7	C8	C12	114.839	C8	C12	H9	113.086
C8	C12	H10	110.733	C8	C12	H11	110.733
H9	C12	H10	107.788	H9	C12	H11	107.788
H10	C12	H11	106.428	H13	C16	H14	107.788
H13	C16	H15	107.788	H14	C16	H15	106.428

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

using model chemistry: B97D3/6-31G*

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	0.128
2	C	-0.122
3	H	0.122
4	C	-0.116
5	H	0.122
6	C	-0.116
7	H	0.128
8	C	-0.122
9	H	0.162
10	H	0.162
11	H	0.162
12	C	-0.498
13	H	0.162
14	H	0.162
15	H	0.162
16	C	-0.498

	x	y	z
x	8.726	0.340	0.000
y	0.340	17.882	0.000
z	0.000	0.000	5.385

<r²>	248.583
(<r²>)^1/2	15.767

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

using model chemistry: B97D3/6-31G*

States and conformations

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