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	hartrees
Energy at 0K	-38.699048
Energy at 298.15K	-38.708752
Nuclear repulsion energy	115.717307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3044	97.67
2	A'	3386	3040	0.00
3	A'	3338	2998	0.00
4	A'	3333	2993	81.92
5	A'	3320	2981	27.73
6	A'	3314	2976	0.00
7	A'	3218	2889	0.00
8	A'	3217	2889	136.85
9	A'	1902	1708	0.00
10	A'	1825	1639	10.71
11	A'	1621	1455	0.00
12	A'	1617	1452	16.03
13	A'	1589	1427	0.00
14	A'	1560	1401	2.97
15	A'	1540	1383	0.00
16	A'	1473	1323	21.62
17	A'	1397	1255	0.00
18	A'	1355	1216	1.52
19	A'	1261	1132	0.00
20	A'	1170	1050	0.29
21	A'	1072	963	0.00
22	A'	983	882	22.06
23	A'	969	870	0.00
24	A'	665	597	0.00
25	A'	541	486	17.09
26	A'	286	257	0.00
27	A'	199	179	0.35
28	A"	3264	2931	112.95
29	A"	3264	2931	0.02
30	A"	1613	1449	12.94
31	A"	1613	1449	0.00
32	A"	1160	1041	0.00
33	A"	1159	1041	7.26
34	A"	1126	1011	5.97
35	A"	1101	988	0.00
36	A"	896	805	0.00
37	A"	783	703	97.90
38	A"	492	442	0.00
39	A"	342	307	0.10
40	A"	124	112	0.00
41	A"	114	102	0.82
42	A"	62	55	0.29

Atom	x (Å)	y (Å)	z (Å)
H1	0.925	-2.606	0.000
C2	1.094	-1.535	0.000
H3	-0.963	-1.232	0.000
C4	-0.000	-0.742	0.000
H5	0.963	1.232	0.000
C6	0.000	0.742	0.000
H7	-0.925	2.606	0.000
C8	-1.094	1.535	0.000
H9	-2.689	0.038	0.000
H10	-3.062	1.523	0.880
H11	-3.062	1.523	-0.880
C12	-2.555	1.117	0.000
H13	2.689	-0.038	0.000
H14	3.062	-1.523	0.880
H15	3.062	-1.523	-0.880
C16	2.555	-1.117	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0838	2.3349	2.0809	3.8377	3.4733	5.5304	4.6076	4.4782	5.8062	5.8062	5.0962	3.1152	2.5519	2.5519	2.2077
C2	1.0838		2.0794	1.3519	2.7702	2.5268	4.6075	3.7713	4.0979	5.2344	5.2344	4.5117	2.1872	2.1548	2.1548	1.5193
H3	2.3349	2.0794		1.0799	3.1262	2.1958	3.8377	2.7702	2.1434	3.5729	3.5729	2.8377	3.8416	4.1294	4.1294	3.5195
C4	2.0809	1.3519	1.0799		2.1957	1.4839	3.4733	2.5268	2.8001	3.9084	3.9084	3.1598	2.7796	3.2797	3.2797	2.5824
H5	3.8377	2.7702	3.1262	2.1957		1.0799	2.3349	2.0794	3.8416	4.1294	4.1294	3.5195	2.1433	3.5729	3.5729	2.8376
C6	3.4733	2.5268	2.1958	1.4839	1.0799		2.0808	1.3519	2.7796	3.2797	3.2797	2.5824	2.8000	3.9084	3.9084	3.1598
H7	5.5304	4.6075	3.8377	3.4733	2.3349	2.0808		1.0838	3.1152	2.5519	2.5519	2.2077	4.4781	5.8062	5.8062	5.0962
C8	4.6076	3.7713	2.7702	2.5268	2.0794	1.3519	1.0838		2.1872	2.1548	2.1548	1.5193	4.0979	5.2344	5.2344	4.5117
H9	4.4782	4.0979	2.1434	2.8001	3.8416	2.7796	3.1152	2.1872		1.7651	1.7651	1.0870	5.3787	6.0234	6.0234	5.3699
H10	5.8062	5.2344	3.5729	3.9084	4.1294	3.2797	2.5519	2.1548	1.7651		1.7592	1.0931	6.0233	6.8387	7.0613	6.2681
H11	5.8062	5.2344	3.5729	3.9084	4.1294	3.2797	2.5519	2.1548	1.7651	1.7592		1.0931	6.0233	7.0613	6.8387	6.2681
C12	5.0962	4.5117	2.8377	3.1598	3.5195	2.5824	2.2077	1.5193	1.0870	1.0931	1.0931		5.3699	6.2681	6.2681	5.5772
H13	3.1152	2.1872	3.8416	2.7796	2.1433	2.8000	4.4781	4.0979	5.3787	6.0233	6.0233	5.3699		1.7651	1.7651	1.0870
H14	2.5519	2.1548	4.1294	3.2797	3.5729	3.9084	5.8062	5.2344	6.0234	6.8387	7.0613	6.2681	1.7651		1.7592	1.0931
H15	2.5519	2.1548	4.1294	3.2797	3.5729	3.9084	5.8062	5.2344	6.0234	7.0613	6.8387	6.2681	1.7651	1.7592		1.0931
C16	2.2077	1.5193	3.5195	2.5824	2.8376	3.1598	5.0962	4.5117	5.3699	6.2681	6.2681	5.5772	1.0870	1.0931	1.0931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	116.941	H1	C2	C16	114.986
C2	C4	H3	117.097	C2	C4	C6	125.943
C2	C16	H13	113.067	C2	C16	H14	110.076
C2	C16	H15	110.076	H3	C4	C6	116.960
C4	C2	C16	128.073	C4	C6	H5	116.959
C4	C6	C8	125.943	H5	C6	C8	117.097
C6	C8	H7	116.941	C6	C8	C12	128.074
H7	C8	C12	114.985	C8	C12	H9	113.068
C8	C12	H10	110.076	C8	C12	H11	110.076
H9	C12	H10	108.128	H9	C12	H11	108.128
H10	C12	H11	107.164	H13	C16	H14	108.128
H13	C16	H15	108.128	H14	C16	H15	107.164

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	0.232
2	C	-0.490
3	H	0.269
4	C	-0.111
5	H	0.269
6	C	-0.111
7	H	0.232
8	C	-0.490
9	H	0.135
10	H	0.112
11	H	0.112
12	C	-0.258
13	H	0.135
14	H	0.112
15	H	0.112
16	C	-0.258

	x	y	z
x	13.899	-4.593	0.000
y	-4.593	11.345	0.000
z	0.000	0.000	5.690

<r²>	202.920
(<r²>)^1/2	14.245

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)-)