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	hartrees
Energy at 0K	-234.717989
Energy at 298.15K	-234.727478
Nuclear repulsion energy	213.589534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3056	54.78
2	A'	3153	3048	0.00
3	A'	3132	3027	0.00
4	A'	3129	3025	30.46
5	A'	3112	3008	9.24
6	A'	3108	3004	0.00
7	A'	3015	2914	0.04
8	A'	3015	2914	66.68
9	A'	1712	1655	0.00
10	A'	1667	1612	14.24
11	A'	1494	1444	0.00
12	A'	1489	1439	23.23
13	A'	1475	1426	0.00
14	A'	1426	1379	8.72
15	A'	1414	1366	0.00
16	A'	1385	1339	6.50
17	A'	1307	1263	0.00
18	A'	1275	1232	0.32
19	A'	1176	1137	0.00
20	A'	1089	1053	0.67
21	A'	1010	976	0.00
22	A'	926	895	38.98
23	A'	914	884	0.00
24	A'	642	620	0.00
25	A'	528	510	15.75
26	A'	272	263	0.00
27	A'	185	178	0.14
28	A"	3048	2946	20.97
29	A"	3048	2946	18.92
30	A"	1482	1433	0.00
31	A"	1482	1433	11.94
32	A"	1062	1027	0.00
33	A"	1061	1025	2.25
34	A"	1022	988	1.31
35	A"	991	958	0.00
36	A"	812	785	0.00
37	A"	707	683	61.04
38	A"	473	458	0.00
39	A"	321	310	0.05
40	A"	128	124	0.00
41	A"	119	115	0.50
42	A"	65	63	0.59

Atom	x (Å)	y (Å)	z (Å)
H1	0.896	-2.597	0.000
C2	1.075	-1.526	0.000
H3	-0.969	-1.211	0.000
C4	0.000	-0.726	0.000
H5	0.969	1.211	0.000
C6	0.000	0.726	0.000
H7	-0.896	2.597	0.000
C8	-1.075	1.526	0.000
H9	-2.667	0.051	0.000
H10	-3.031	1.538	0.875
H11	-3.031	1.538	-0.875
C12	-2.518	1.129	0.000
H13	2.667	-0.051	0.000
H14	3.031	-1.538	0.875
H15	3.031	-1.538	-0.875
C16	2.518	-1.129	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0855	2.3231	2.0745	3.8088	3.4412	5.4940	4.5700	4.4388	5.7689	5.7689	5.0534	3.1008	2.5386	2.5386	2.1880
C2	1.0855		2.0683	1.3405	2.7396	2.4955	4.5700	3.7340	4.0608	5.1976	5.1976	4.4681	2.1696	2.1423	2.1423	1.4967
H3	2.3231	2.0683		1.0838	3.1023	2.1659	3.8088	2.7396	2.1157	3.5463	3.5463	2.8066	3.8160	4.1072	4.1072	3.4882
C4	2.0745	1.3405	1.0838		2.1659	1.4515	3.4412	2.4955	2.7775	3.8828	3.8828	3.1275	2.7505	3.2574	3.2574	2.5503
H5	3.8088	2.7396	3.1023	2.1659		1.0838	2.3231	2.0683	3.8160	4.1072	4.1072	3.4882	2.1157	3.5463	3.5463	2.8066
C6	3.4412	2.4955	2.1659	1.4515	1.0838		2.0745	1.3405	2.7505	3.2574	3.2574	2.5503	2.7775	3.8828	3.8828	3.1275
H7	5.4940	4.5700	3.8088	3.4412	2.3231	2.0745		1.0855	3.1008	2.5386	2.5386	2.1880	4.4388	5.7689	5.7689	5.0534
C8	4.5700	3.7340	2.7396	2.4955	2.0683	1.3405	1.0855		2.1696	2.1423	2.1423	1.4967	4.0608	5.1976	5.1976	4.4681
H9	4.4388	4.0608	2.1157	2.7775	3.8160	2.7505	3.1008	2.1696		1.7633	1.7633	1.0877	5.3340	5.9792	5.9792	5.3174
H10	5.7689	5.1976	3.5463	3.8828	4.1072	3.2574	2.5386	2.1423	1.7633		1.7507	1.0937	5.9791	6.7972	7.0190	6.2185
H11	5.7689	5.1976	3.5463	3.8828	4.1072	3.2574	2.5386	2.1423	1.7633	1.7507		1.0937	5.9791	7.0190	6.7972	6.2185
C12	5.0534	4.4681	2.8066	3.1275	3.4882	2.5503	2.1880	1.4967	1.0877	1.0937	1.0937		5.3174	6.2185	6.2185	5.5195
H13	3.1008	2.1696	3.8160	2.7505	2.1157	2.7775	4.4388	4.0608	5.3340	5.9791	5.9791	5.3174		1.7633	1.7633	1.0877
H14	2.5386	2.1423	4.1072	3.2574	3.5463	3.8828	5.7689	5.1976	5.9792	6.7972	7.0190	6.2185	1.7633		1.7507	1.0937
H15	2.5386	2.1423	4.1072	3.2574	3.5463	3.8828	5.7689	5.1976	5.9792	7.0190	6.7972	6.2185	1.7633	1.7507		1.0937
C16	2.1880	1.4967	3.4882	2.5503	2.8066	3.1275	5.0534	4.4681	5.3174	6.2185	6.2185	5.5195	1.0877	1.0937	1.0937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.148	H1	C2	C16	114.915
C2	C4	H3	116.715	C2	C4	C6	126.668
C2	C16	H13	113.230	C2	C16	H14	110.628
C2	C16	H15	110.628	H3	C4	C6	116.617
C4	C2	C16	127.937	C4	C6	H5	116.617
C4	C6	C8	126.668	H5	C6	C8	116.716
C6	C8	H7	117.148	C6	C8	C12	127.937
H7	C8	C12	114.915	C8	C12	H9	113.230
C8	C12	H10	110.627	C8	C12	H11	110.627
H9	C12	H10	107.869	H9	C12	H11	107.869
H10	C12	H11	106.327	H13	C16	H14	107.869
H13	C16	H15	107.869	H14	C16	H15	106.327

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	H	0.104	0.065
2	C	-0.126	-0.067
3	H	0.103	0.149
4	C	-0.095	-0.220
5	H	0.103	0.152
6	C	-0.095	-0.220
7	H	0.104	0.060
8	C	-0.126	-0.053
9	H	0.093	0.027
10	H	0.101	0.023
11	H	0.101	0.023
12	C	-0.281	-0.009
13	H	0.093	0.019
14	H	0.101	0.020
15	H	0.101	0.020
16	C	-0.281	0.009

	x	y	z
x	15.337	-4.396	0.000
y	-4.396	12.968	0.000
z	0.000	0.000	6.995

<r²>	246.504
(<r²>)^1/2	15.700

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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