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	hartrees
Energy at 0K	-233.205196
Energy at 298.15K	-233.214613
Nuclear repulsion energy	211.319507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3075	74.44
2	A'	3081	3064	0.00
3	A'	3068	3052	0.00
4	A'	3063	3046	30.89
5	A'	3052	3035	0.84
6	A'	3044	3027	0.00
7	A'	2955	2939	0.35
8	A'	2955	2938	61.81
9	A'	1641	1632	0.00
10	A'	1612	1603	7.64
11	A'	1520	1511	0.00
12	A'	1515	1506	20.97
13	A'	1467	1459	0.00
14	A'	1431	1423	12.23
15	A'	1423	1415	0.00
16	A'	1397	1390	3.90
17	A'	1310	1303	0.00
18	A'	1283	1276	1.38
19	A'	1158	1152	0.00
20	A'	1080	1074	5.65
21	A'	999	994	0.00
22	A'	897	892	35.30
23	A'	871	867	0.00
24	A'	638	634	0.00
25	A'	529	526	15.60
26	A'	276	274	0.00
27	A'	190	189	0.22
28	A"	2985	2969	42.25
29	A"	2985	2969	5.17
30	A"	1517	1509	0.00
31	A"	1517	1509	14.16
32	A"	1062	1057	0.00
33	A"	1062	1056	0.02
34	A"	993	988	1.13
35	A"	957	952	0.00
36	A"	789	785	0.00
37	A"	691	687	73.50
38	A"	456	453	0.00
39	A"	304	303	0.00
40	A"	132	131	0.00
41	A"	127	126	0.52
42	A"	68	67	0.68

Atom	x (Å)	y (Å)	z (Å)
H1	0.927	-2.624	0.000
C2	1.091	-1.540	0.000
H3	-0.982	-1.216	0.000
C4	0.000	-0.732	0.000
H5	0.982	1.216	0.000
C6	0.000	0.732	0.000
H7	-0.927	2.624	0.000
C8	-1.091	1.540	0.000
H9	-2.673	0.025	0.000
H10	-3.070	1.523	0.889
H11	-3.070	1.523	-0.889
C12	-2.551	1.118	0.000
H13	2.673	-0.025	0.000
H14	3.070	-1.523	0.889
H15	3.070	-1.523	-0.889
C16	2.551	-1.118	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0963	2.3714	2.1069	3.8404	3.4809	5.5651	4.6266	4.4694	5.8280	5.8280	5.1084	3.1303	2.5677	2.5677	2.2144
C2	1.0963		2.0979	1.3577	2.7582	2.5197	4.6266	3.7742	4.0763	5.2430	5.2430	4.5086	2.1897	2.1695	2.1695	1.5195
H3	2.3714	2.0979		1.0949	3.1263	2.1814	3.8404	2.7582	2.0980	3.5578	3.5578	2.8129	3.8437	4.1596	4.1596	3.5340
C4	2.1069	1.3577	1.0949		2.1814	1.4632	3.4809	2.5197	2.7779	3.9117	3.9117	3.1509	2.7645	3.2928	3.2928	2.5800
H5	3.8404	2.7582	3.1263	2.1814		1.0949	2.3714	2.0979	3.8437	4.1596	4.1596	3.5340	2.0979	3.5578	3.5578	2.8128
C6	3.4809	2.5197	2.1814	1.4632	1.0949		2.1069	1.3578	2.7645	3.2928	3.2928	2.5800	2.7778	3.9116	3.9116	3.1509
H7	5.5651	4.6266	3.8404	3.4809	2.3714	2.1069		1.0963	3.1303	2.5677	2.5677	2.2144	4.4693	5.8280	5.8280	5.1084
C8	4.6266	3.7742	2.7582	2.5197	2.0979	1.3578	1.0963		2.1897	2.1695	2.1695	1.5195	4.0762	5.2430	5.2430	4.5086
H9	4.4694	4.0763	2.0980	2.7779	3.8437	2.7645	3.1303	2.1897		1.7866	1.7866	1.0995	5.3457	6.0141	6.0141	5.3473
H10	5.8280	5.2430	3.5578	3.9117	4.1596	3.2928	2.5677	2.1695	1.7866		1.7773	1.1062	6.0141	6.8548	7.0814	6.2741
H11	5.8280	5.2430	3.5578	3.9117	4.1596	3.2928	2.5677	2.1695	1.7866	1.7773		1.1062	6.0141	7.0814	6.8548	6.2741
C12	5.1084	4.5086	2.8129	3.1509	3.5340	2.5800	2.2144	1.5195	1.0995	1.1062	1.1062		5.3473	6.2741	6.2741	5.5704
H13	3.1303	2.1897	3.8437	2.7645	2.0979	2.7778	4.4693	4.0762	5.3457	6.0141	6.0141	5.3473		1.7866	1.7866	1.0995
H14	2.5677	2.1695	4.1596	3.2928	3.5578	3.9116	5.8280	5.2430	6.0141	6.8548	7.0814	6.2741	1.7866		1.7773	1.1062
H15	2.5677	2.1695	4.1596	3.2928	3.5578	3.9116	5.8280	5.2430	6.0141	7.0814	6.8548	6.2741	1.7866	1.7773		1.1062
C16	2.2144	1.5195	3.5340	2.5800	2.8128	3.1509	5.1084	4.5086	5.3473	6.2741	6.2741	5.5704	1.0995	1.1062	1.1062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.916	H1	C2	C16	114.716
C2	C4	H3	117.194	C2	C4	C6	126.524
C2	C16	H13	112.470	C2	C16	H14	110.447
C2	C16	H15	110.447	H3	C4	C6	116.282
C4	C2	C16	127.368	C4	C6	H5	116.282
C4	C6	C8	126.524	H5	C6	C8	117.194
C6	C8	H7	117.916	C6	C8	C12	127.368
H7	C8	C12	114.716	C8	C12	H9	112.471
C8	C12	H10	110.446	C8	C12	H11	110.446
H9	C12	H10	108.190	H9	C12	H11	108.190
H10	C12	H11	106.902	H13	C16	H14	108.189
H13	C16	H15	108.189	H14	C16	H15	106.901

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

using model chemistry: BLYP/3-21G

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	0.161
2	C	-0.140
3	H	0.161
4	C	-0.178
5	H	0.161
6	C	-0.178
7	H	0.161
8	C	-0.140
9	H	0.189
10	H	0.191
11	H	0.191
12	C	-0.576
13	H	0.189
14	H	0.191
15	H	0.191
16	C	-0.576

<r²>	250.220
(<r²>)^1/2	15.818

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

using model chemistry: BLYP/3-21G

States and conformations

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