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	hartrees
Energy at 0K	-233.072023
Energy at 298.15K	-233.081816
Nuclear repulsion energy	214.216371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3027	45.22
2	A'	3324	3020	0.00
3	A'	3282	2982	0.00
4	A'	3279	2979	41.55
5	A'	3254	2957	21.84
6	A'	3250	2953	0.00
7	A'	3154	2865	0.00
8	A'	3153	2865	87.26
9	A'	1875	1703	0.00
10	A'	1802	1637	14.74
11	A'	1609	1462	0.00
12	A'	1606	1459	18.74
13	A'	1587	1442	0.00
14	A'	1550	1408	3.46
15	A'	1535	1395	0.00
16	A'	1488	1352	13.21
17	A'	1403	1275	0.00
18	A'	1367	1242	0.94
19	A'	1258	1143	0.00
20	A'	1171	1064	0.73
21	A'	1067	970	0.00
22	A'	976	887	27.53
23	A'	959	871	0.00
24	A'	672	611	0.00
25	A'	556	505	17.23
26	A'	289	262	0.00
27	A'	198	180	0.25
28	A"	3190	2898	55.94
29	A"	3190	2898	0.00
30	A"	1601	1455	0.00
31	A"	1601	1455	11.74
32	A"	1167	1061	4.96
33	A"	1167	1061	0.00
34	A"	1122	1020	4.05
35	A"	1099	999	0.00
36	A"	886	805	0.00
37	A"	767	697	72.78
38	A"	517	470	0.00
39	A"	350	318	0.23
40	A"	128	117	0.00
41	A"	117	106	0.76
42	A"	55	50	0.44

Atom	x (Å)	y (Å)	z (Å)
H1	0.882	-2.584	0.000
C2	1.064	-1.522	0.000
H3	-0.959	-1.215	0.000
C4	0.000	-0.733	0.000
H5	0.959	1.215	0.000
C6	0.000	0.733	0.000
H7	-0.882	2.584	0.000
C8	-1.064	1.522	0.000
H9	-2.671	0.068	0.000
H10	-3.011	1.548	0.872
H11	-3.011	1.548	-0.872
C12	-2.514	1.136	0.000
H13	2.671	-0.068	0.000
H14	3.011	-1.548	0.872
H15	3.011	-1.548	-0.872
C16	2.514	-1.136	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0770	2.2947	2.0503	3.7993	3.4321	5.4605	4.5437	4.4343	5.7440	5.7440	5.0369	3.0867	2.5229	2.5229	2.1810
C2	1.0770		2.0462	1.3245	2.7389	2.4934	4.5437	3.7139	4.0597	5.1761	5.1761	4.4569	2.1676	2.1341	2.1341	1.5004
H3	2.2947	2.0462		1.0734	3.0958	2.1712	3.7993	2.7389	2.1396	3.5504	3.5504	2.8183	3.8074	4.0788	4.0788	3.4738
C4	2.0503	1.3245	1.0734		2.1712	1.4660	3.4321	2.4934	2.7890	3.8771	3.8771	3.1324	2.7529	3.2392	3.2392	2.5458
H5	3.7993	2.7389	3.0958	2.1712		1.0734	2.2947	2.0462	3.8074	4.0788	4.0788	3.4738	2.1396	3.5504	3.5504	2.8183
C6	3.4321	2.4934	2.1712	1.4660	1.0734		2.0503	1.3245	2.7529	3.2393	3.2393	2.5458	2.7890	3.8771	3.8771	3.1324
H7	5.4605	4.5437	3.7993	3.4321	2.2947	2.0503		1.0770	3.0867	2.5229	2.5229	2.1810	4.4343	5.7439	5.7439	5.0369
C8	4.5437	3.7139	2.7389	2.4934	2.0462	1.3245	1.0770		2.1676	2.1341	2.1341	1.5004	4.0597	5.1761	5.1761	4.4569
H9	4.4343	4.0597	2.1396	2.7890	3.8074	2.7529	3.0867	2.1676		1.7510	1.7510	1.0794	5.3446	5.9721	5.9721	5.3232
H10	5.7440	5.1761	3.5504	3.8771	4.0788	3.2393	2.5229	2.1341	1.7510		1.7445	1.0854	5.9721	6.7717	6.9928	6.2040
H11	5.7440	5.1761	3.5504	3.8771	4.0788	3.2393	2.5229	2.1341	1.7510	1.7445		1.0854	5.9721	6.9928	6.7717	6.2040
C12	5.0369	4.4569	2.8183	3.1324	3.4738	2.5458	2.1810	1.5004	1.0794	1.0854	1.0854		5.3232	6.2040	6.2040	5.5170
H13	3.0867	2.1676	3.8074	2.7529	2.1396	2.7890	4.4343	4.0597	5.3446	5.9721	5.9721	5.3232		1.7510	1.7510	1.0794
H14	2.5229	2.1341	4.0788	3.2392	3.5504	3.8771	5.7439	5.1761	5.9721	6.7717	6.9928	6.2040	1.7510		1.7445	1.0854
H15	2.5229	2.1341	4.0788	3.2392	3.5504	3.8771	5.7439	5.1761	5.9721	6.9928	6.7717	6.2040	1.7510	1.7445		1.0854
C16	2.1810	1.5004	3.4738	2.5458	2.8183	3.1324	5.0369	4.4569	5.3232	6.2040	6.2040	5.5170	1.0794	1.0854	1.0854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	116.875	H1	C2	C16	114.601
C2	C4	H3	116.762	C2	C4	C6	126.567
C2	C16	H13	113.313	C2	C16	H14	110.202
C2	C16	H15	110.202	H3	C4	C6	116.671
C4	C2	C16	128.524	C4	C6	H5	116.671
C4	C6	C8	126.567	H5	C6	C8	116.762
C6	C8	H7	116.875	C6	C8	C12	128.524
H7	C8	C12	114.601	C8	C12	H9	113.313
C8	C12	H10	110.202	C8	C12	H11	110.202
H9	C12	H10	107.969	H9	C12	H11	107.969
H10	C12	H11	106.950	H13	C16	H14	107.969
H13	C16	H15	107.969	H14	C16	H15	106.950

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.104
2	C	-0.128
3	H	0.098
4	C	-0.126
5	H	0.098
6	C	-0.126
7	H	0.104
8	C	-0.128
9	H	0.120
10	H	0.127
11	H	0.127
12	C	-0.322
13	H	0.120
14	H	0.127
15	H	0.127
16	C	-0.322

	x	y	z
x	14.749	-4.173	0.000
y	-4.173	12.506	0.000
z	0.000	0.000	7.934

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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