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	hartrees
Energy at 0K	-234.555960
Energy at 298.15K	-234.565254
Nuclear repulsion energy	211.634267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3061	79.37
2	A'	3065	3053	0.00
3	A'	3048	3036	0.00
4	A'	3045	3033	38.09
5	A'	3031	3019	7.24
6	A'	3026	3014	0.00
7	A'	2936	2925	0.15
8	A'	2936	2924	79.34
9	A'	1639	1633	0.00
10	A'	1602	1596	13.63
11	A'	1457	1451	0.00
12	A'	1452	1447	24.01
13	A'	1431	1425	0.00
14	A'	1384	1379	8.93
15	A'	1374	1368	0.00
16	A'	1346	1340	7.13
17	A'	1271	1266	0.00
18	A'	1241	1236	0.52
19	A'	1140	1135	0.00
20	A'	1055	1051	0.84
21	A'	984	980	0.00
22	A'	898	894	40.03
23	A'	883	879	0.00
24	A'	625	623	0.00
25	A'	515	513	15.04
26	A'	263	262	0.00
27	A'	178	177	0.12
28	A"	2965	2954	43.53
29	A"	2965	2954	9.73
30	A"	1447	1441	0.00
31	A"	1447	1441	13.26
32	A"	1025	1021	0.00
33	A"	1024	1020	1.58
34	A"	980	976	0.72
35	A"	944	940	0.00
36	A"	781	778	0.00
37	A"	684	681	61.57
38	A"	452	451	0.00
39	A"	308	307	0.01
40	A"	123	123	0.00
41	A"	115	114	0.53
42	A"	66	66	0.63

Atom	x (Å)	y (Å)	z (Å)
H1	-0.901	2.622	0.000
C2	-1.085	1.543	0.000
H3	0.978	1.218	0.000
C4	0.000	0.729	0.000
H5	-0.978	-1.218	0.000
C6	-0.000	-0.729	0.000
H7	0.901	-2.622	0.000
C8	1.085	-1.543	0.000
H9	2.696	-0.062	0.000
H10	3.058	-1.562	0.882
H11	3.058	-1.562	-0.882
C12	2.541	-1.148	0.000
H13	-2.696	0.062	0.000
H14	-3.058	1.562	0.882
H15	-3.058	1.562	-0.882
C16	-2.541	1.148	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0948	2.3459	2.0962	3.8402	3.4700	5.5446	4.6136	4.4882	5.8273	5.8273	5.1048	3.1265	2.5599	2.5599	2.2052
C2	1.0948		2.0883	1.3558	2.7622	2.5174	4.6136	3.7715	4.1073	5.2516	5.2516	4.5150	2.1884	2.1615	2.1615	1.5091
H3	2.3459	2.0883		1.0933	3.1237	2.1787	3.8402	2.7622	2.1423	3.5820	3.5820	2.8352	3.8518	4.1457	4.1457	3.5201
C4	2.0962	1.3558	1.0933		2.1787	1.4583	3.4700	2.5174	2.8099	3.9217	3.9217	3.1593	2.7775	3.2899	3.2899	2.5755
H5	3.8402	2.7622	3.1237	2.1787		1.0933	2.3459	2.0883	3.8518	4.1457	4.1457	3.5201	2.1422	3.5820	3.5820	2.8352
C6	3.4700	2.5174	2.1787	1.4583	1.0933		2.0962	1.3558	2.7775	3.2898	3.2898	2.5755	2.8099	3.9217	3.9217	3.1593
H7	5.5446	4.6136	3.8402	3.4700	2.3459	2.0962		1.0948	3.1265	2.5599	2.5599	2.2052	4.4881	5.8273	5.8273	5.1048
C8	4.6136	3.7715	2.7622	2.5174	2.0883	1.3558	1.0948		2.1884	2.1615	2.1615	1.5091	4.1073	5.2516	5.2516	4.5150
H9	4.4882	4.1073	2.1423	2.8099	3.8518	2.7775	3.1265	2.1884		1.7775	1.7775	1.0968	5.3939	6.0438	6.0438	5.3754
H10	5.8273	5.2516	3.5820	3.9217	4.1457	3.2898	2.5599	2.1615	1.7775		1.7643	1.1031	6.0437	6.8677	7.0908	6.2828
H11	5.8273	5.2516	3.5820	3.9217	4.1457	3.2898	2.5599	2.1615	1.7775	1.7643		1.1031	6.0437	7.0908	6.8677	6.2828
C12	5.1048	4.5150	2.8352	3.1593	3.5201	2.5755	2.2052	1.5091	1.0968	1.1031	1.1031		5.3754	6.2828	6.2828	5.5769
H13	3.1265	2.1884	3.8518	2.7775	2.1422	2.8099	4.4881	4.1073	5.3939	6.0437	6.0437	5.3754		1.7775	1.7775	1.0968
H14	2.5599	2.1615	4.1457	3.2899	3.5820	3.9217	5.8273	5.2516	6.0438	6.8677	7.0908	6.2828	1.7775		1.7643	1.1031
H15	2.5599	2.1615	4.1457	3.2899	3.5820	3.9217	5.8273	5.2516	6.0438	7.0908	6.8677	6.2828	1.7775	1.7643		1.1031
C16	2.2052	1.5091	3.5201	2.5755	2.8352	3.1593	5.1048	4.5150	5.3754	6.2828	6.2828	5.5769	1.0968	1.1031	1.1031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.210	H1	C2	C16	114.820
C2	C4	H3	116.598	C2	C4	C6	126.867
C2	C16	H13	113.288	C2	C16	H14	110.720
C2	C16	H15	110.720	H3	C4	C6	116.534
C4	C2	C16	127.970	C4	C6	H5	116.535
C4	C6	C8	126.867	H5	C6	C8	116.598
C6	C8	H7	117.210	C6	C8	C12	127.970
H7	C8	C12	114.820	C8	C12	H9	113.288
C8	C12	H10	110.719	C8	C12	H11	110.719
H9	C12	H10	107.802	H9	C12	H11	107.802
H10	C12	H11	106.201	H13	C16	H14	107.801
H13	C16	H15	107.801	H14	C16	H15	106.200

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

using model chemistry: BLYP/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	0.088
2	C	-0.140
3	H	0.077
4	C	-0.085
5	H	0.077
6	C	-0.085
7	H	0.088
8	C	-0.140
9	H	0.101
10	H	0.112
11	H	0.112
12	C	-0.266
13	H	0.101
14	H	0.112
15	H	0.112
16	C	-0.266

	x	y	z
x	15.406	-4.625	0.000
y	-4.625	13.100	0.000
z	0.000	0.000	6.408

<r²>	251.122
(<r²>)^1/2	15.847

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

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

States and conformations

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