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	hartrees
Energy at 0K	-234.625163
Energy at 298.15K	-234.634634
Nuclear repulsion energy	213.825875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3051	57.84
2	A'	3182	3044	0.00
3	A'	3163	3026	0.00
4	A'	3160	3023	32.36
5	A'	3147	3011	5.65
6	A'	3142	3006	0.00
7	A'	3043	2911	0.01
8	A'	3043	2911	63.88
9	A'	1743	1668	0.00
10	A'	1694	1620	14.83
11	A'	1494	1430	0.00
12	A'	1489	1424	26.20
13	A'	1475	1411	0.00
14	A'	1425	1363	11.79
15	A'	1409	1348	0.00
16	A'	1375	1315	5.43
17	A'	1306	1249	0.00
18	A'	1270	1215	0.71
19	A'	1180	1129	0.00
20	A'	1093	1045	0.40
21	A'	1015	971	0.00
22	A'	939	898	40.52
23	A'	931	891	0.00
24	A'	642	615	0.00
25	A'	526	503	18.11
26	A'	272	260	0.00
27	A'	185	177	0.18
28	A"	3091	2957	38.47
29	A"	3091	2957	0.99
30	A"	1481	1417	0.00
31	A"	1481	1417	16.73
32	A"	1058	1013	0.00
33	A"	1057	1011	1.59
34	A"	1024	979	1.07
35	A"	992	949	0.00
36	A"	813	778	0.00
37	A"	707	677	72.05
38	A"	474	454	0.00
39	A"	318	305	0.04
40	A"	126	120	0.00
41	A"	116	111	0.67
42	A"	64	61	0.66

Atom	x (Å)	y (Å)	z (Å)
H1	0.902	-2.595	0.000
C2	1.078	-1.522	0.000
H3	-0.970	-1.214	0.000
C4	0.000	-0.725	0.000
H5	0.970	1.214	0.000
C6	0.000	0.725	0.000
H7	-0.902	2.595	0.000
C8	-1.078	1.522	0.000
H9	-2.656	0.036	0.000
H10	-3.030	1.522	0.877
H11	-3.030	1.522	-0.877
C12	-2.515	1.116	0.000
H13	2.656	-0.036	0.000
H14	3.030	-1.522	0.877
H15	3.030	-1.522	-0.877
C16	2.515	-1.116	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0873	2.3261	2.0759	3.8088	3.4401	5.4941	4.5680	4.4250	5.7600	5.7600	5.0446	3.1020	2.5391	2.5391	2.1880
C2	1.0873		2.0709	1.3407	2.7374	2.4922	4.5680	3.7301	4.0462	5.1876	5.1876	4.4577	2.1670	2.1395	2.1395	1.4928
H3	2.3261	2.0709		1.0856	3.1066	2.1676	3.8088	2.7374	2.0990	3.5352	3.5352	2.7958	3.8119	4.1060	4.1060	3.4859
C4	2.0759	1.3407	1.0856		2.1675	1.4501	3.4401	2.4922	2.7629	3.8728	3.8728	3.1170	2.7439	3.2534	3.2534	2.5453
H5	3.8088	2.7374	3.1066	2.1675		1.0856	2.3261	2.0710	3.8119	4.1060	4.1060	3.4859	2.0990	3.5352	3.5352	2.7958
C6	3.4401	2.4922	2.1676	1.4501	1.0856		2.0759	1.3407	2.7439	3.2534	3.2534	2.5453	2.7629	3.8728	3.8728	3.1170
H7	5.4941	4.5680	3.8088	3.4401	2.3261	2.0759		1.0873	3.1020	2.5390	2.5390	2.1880	4.4250	5.7600	5.7600	5.0446
C8	4.5680	3.7301	2.7374	2.4922	2.0710	1.3407	1.0873		2.1670	2.1395	2.1395	1.4928	4.0462	5.1876	5.1876	4.4577
H9	4.4250	4.0462	2.0990	2.7629	3.8119	2.7439	3.1020	2.1670		1.7655	1.7655	1.0893	5.3124	5.9604	5.9604	5.2978
H10	5.7600	5.1876	3.5352	3.8728	4.1060	3.2534	2.5390	2.1395	1.7655		1.7537	1.0948	5.9603	6.7814	7.0045	6.2029
H11	5.7600	5.1876	3.5352	3.8728	4.1060	3.2534	2.5390	2.1395	1.7655	1.7537		1.0948	5.9603	7.0045	6.7814	6.2029
C12	5.0446	4.4577	2.7958	3.1170	3.4859	2.5453	2.1880	1.4928	1.0893	1.0948	1.0948		5.2978	6.2029	6.2029	5.5032
H13	3.1020	2.1670	3.8119	2.7439	2.0990	2.7629	4.4250	4.0462	5.3124	5.9603	5.9603	5.2978		1.7655	1.7655	1.0893
H14	2.5391	2.1395	4.1060	3.2534	3.5352	3.8728	5.7600	5.1876	5.9604	6.7814	7.0045	6.2029	1.7655		1.7537	1.0948
H15	2.5391	2.1395	4.1060	3.2534	3.5352	3.8728	5.7600	5.1876	5.9604	7.0045	6.7814	6.2029	1.7655	1.7537		1.0948
C16	2.1880	1.4928	3.4859	2.5453	2.7958	3.1170	5.0446	4.4577	5.2978	6.2029	6.2029	5.5032	1.0893	1.0948	1.0948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.128	H1	C2	C16	115.089
C2	C4	H3	116.804	C2	C4	C6	126.456
C2	C16	H13	113.194	C2	C16	H14	110.602
C2	C16	H15	110.602	H3	C4	C6	116.741
C4	C2	C16	127.783	C4	C6	H5	116.741
C4	C6	C8	126.456	H5	C6	C8	116.804
C6	C8	H7	117.127	C6	C8	C12	127.784
H7	C8	C12	115.089	C8	C12	H9	113.194
C8	C12	H10	110.602	C8	C12	H11	110.602
H9	C12	H10	107.864	H9	C12	H11	107.864
H10	C12	H11	106.433	H13	C16	H14	107.863
H13	C16	H15	107.863	H14	C16	H15	106.433

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

using model chemistry: mPW1PW91/6-311G**

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	0.109
2	C	-0.169
3	H	0.102
4	C	-0.118
5	H	0.102
6	C	-0.118
7	H	0.109
8	C	-0.169
9	H	0.119
10	H	0.132
11	H	0.132
12	C	-0.308
13	H	0.119
14	H	0.132
15	H	0.132
16	C	-0.308

	x	y	z
x	14.695	-4.387	0.000
y	-4.387	12.345	0.000
z	0.000	0.000	6.242

<r²>	245.153
(<r²>)^1/2	15.657

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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