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	hartrees
Energy at 0K	-39.835870
Energy at 298.15K	-39.845355
Nuclear repulsion energy	115.161470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3061	116.24
2	A'	3132	3052	0.00
3	A'	3109	3029	0.00
4	A'	3102	3023	53.08
5	A'	3091	3012	7.28
6	A'	3084	3005	0.00
7	A'	2976	2900	0.02
8	A'	2975	2900	108.39
9	A'	1691	1648	0.00
10	A'	1638	1597	13.08
11	A'	1515	1476	0.00
12	A'	1511	1472	25.23
13	A'	1469	1431	0.00
14	A'	1442	1405	14.98
15	A'	1435	1399	0.00
16	A'	1386	1351	4.68
17	A'	1311	1277	0.00
18	A'	1275	1243	1.13
19	A'	1174	1144	0.00
20	A'	1091	1063	1.09
21	A'	1012	986	0.00
22	A'	925	902	34.49
23	A'	906	882	0.00
24	A'	636	620	0.00
25	A'	524	511	16.49
26	A'	268	261	0.00
27	A'	183	179	0.27
28	A"	3033	2956	77.92
29	A"	3033	2956	0.77
30	A"	1508	1470	19.81
31	A"	1508	1470	0.01
32	A"	1073	1046	0.00
33	A"	1071	1044	2.61
34	A"	1029	1003	0.42
35	A"	1003	978	0.00
36	A"	822	801	0.00
37	A"	717	698	83.84
38	A"	467	455	0.00
39	A"	322	314	0.00
40	A"	120	117	0.00
41	A"	114	111	0.63
42	A"	68	67	0.86

Atom	x (Å)	y (Å)	z (Å)
H1	0.930	-2.626	0.000
C2	1.101	-1.547	0.000
H3	-0.974	-1.228	0.000
C4	0.000	-0.737	0.000
H5	0.974	1.228	0.000
C6	0.000	0.737	0.000
H7	-0.930	2.626	0.000
C8	-1.101	1.547	0.000
H9	-2.694	0.041	0.000
H10	-3.081	1.531	0.883
H11	-3.081	1.531	-0.883
C12	-2.562	1.128	0.000
H13	2.694	-0.041	0.000
H14	3.081	-1.531	0.883
H15	3.081	-1.531	-0.883
C16	2.562	-1.128	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0930	2.3625	2.1055	3.8539	3.4892	5.5717	4.6406	4.4996	5.8441	5.8441	5.1270	3.1297	2.5703	2.5703	2.2157
C2	1.0930		2.0997	1.3667	2.7771	2.5352	4.6406	3.7970	4.1138	5.2674	5.2674	4.5356	2.1920	2.1682	2.1682	1.5200
H3	2.3625	2.0997		1.0908	3.1345	2.1929	3.8539	2.7771	2.1370	3.5820	3.5820	2.8407	3.8555	4.1617	4.1617	3.5379
C4	2.1055	1.3667	1.0908		2.1929	1.4740	3.4892	2.5352	2.8042	3.9268	3.9268	3.1690	2.7826	3.3023	3.3023	2.5918
H5	3.8539	2.7771	3.1345	2.1929		1.0908	2.3626	2.0997	3.8556	4.1617	4.1617	3.5379	2.1370	3.5820	3.5820	2.8407
C6	3.4892	2.5352	2.1929	1.4740	1.0908		2.1055	1.3667	2.7826	3.3023	3.3023	2.5919	2.8041	3.9268	3.9268	3.1690
H7	5.5717	4.6406	3.8539	3.4892	2.3626	2.1055		1.0930	3.1297	2.5703	2.5703	2.2157	4.4996	5.8441	5.8441	5.1270
C8	4.6406	3.7970	2.7771	2.5352	2.0997	1.3667	1.0930		2.1920	2.1682	2.1682	1.5200	4.1138	5.2674	5.2674	4.5356
H9	4.4996	4.1138	2.1370	2.8042	3.8556	2.7826	3.1297	2.1920		1.7751	1.7751	1.0948	5.3888	6.0504	6.0504	5.3847
H10	5.8441	5.2674	3.5820	3.9268	4.1617	3.3023	2.5703	2.1682	1.7751		1.7659	1.1009	6.0503	6.8817	7.1047	6.3008
H11	5.8441	5.2674	3.5820	3.9268	4.1617	3.3023	2.5703	2.1682	1.7751	1.7659		1.1009	6.0503	7.1047	6.8817	6.3008
C12	5.1270	4.5356	2.8407	3.1690	3.5379	2.5919	2.2157	1.5200	1.0948	1.1009	1.1009		5.3847	6.3008	6.3008	5.5989
H13	3.1297	2.1920	3.8555	2.7826	2.1370	2.8041	4.4996	4.1138	5.3888	6.0503	6.0503	5.3847		1.7751	1.7751	1.0948
H14	2.5703	2.1682	4.1617	3.3023	3.5820	3.9268	5.8441	5.2674	6.0504	6.8817	7.1047	6.3008	1.7751		1.7659	1.1009
H15	2.5703	2.1682	4.1617	3.3023	3.5820	3.9268	5.8441	5.2674	6.0504	7.1047	6.8817	6.3008	1.7751	1.7659		1.1009
C16	2.2157	1.5200	3.5379	2.5918	2.8407	3.1690	5.1270	4.5356	5.3847	6.3008	6.3008	5.5989	1.0948	1.1009	1.1009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.316	H1	C2	C16	115.003
C2	C4	H3	116.946	C2	C4	C6	126.325
C2	C16	H13	112.911	C2	C16	H14	110.625
C2	C16	H15	110.625	H3	C4	C6	116.728
C4	C2	C16	127.681	C4	C6	H5	116.728
C4	C6	C8	126.325	H5	C6	C8	116.946
C6	C8	H7	117.316	C6	C8	C12	127.682
H7	C8	C12	115.002	C8	C12	H9	112.911
C8	C12	H10	110.624	C8	C12	H11	110.624
H9	C12	H10	107.888	H9	C12	H11	107.888
H10	C12	H11	106.652	H13	C16	H14	107.888
H13	C16	H15	107.888	H14	C16	H15	106.652

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

using model chemistry: B3LYP/CEP-121G

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	0.121
2	C	-0.132
3	H	0.107
4	C	-0.007
5	H	0.107
6	C	-0.007
7	H	0.121
8	C	-0.132
9	H	0.157
10	H	0.158
11	H	0.158
12	C	-0.561
13	H	0.157
14	H	0.158
15	H	0.158
16	C	-0.561

	x	y	z
x	15.143	-4.768	0.000
y	-4.768	12.950	0.000
z	0.000	0.000	6.484

<r²>	204.816
(<r²>)^1/2	14.311

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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