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	hartrees
Energy at 0K	-231.699777
Energy at 298.15K	-231.709585
Nuclear repulsion energy	214.163570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3036	53.61
2	A'	3353	3026	0.00
3	A'	3318	2995	0.00
4	A'	3314	2991	33.01
5	A'	3291	2970	13.57
6	A'	3286	2966	0.00
7	A'	3190	2879	1.41
8	A'	3189	2879	61.58
9	A'	1886	1702	0.00
10	A'	1820	1643	5.54
11	A'	1663	1501	0.00
12	A'	1661	1500	19.31
13	A'	1616	1459	0.00
14	A'	1588	1433	14.01
15	A'	1579	1425	0.00
16	A'	1544	1394	7.80
17	A'	1450	1308	0.00
18	A'	1414	1276	0.75
19	A'	1275	1151	0.00
20	A'	1196	1079	4.80
21	A'	1079	974	0.00
22	A'	966	872	22.34
23	A'	938	846	0.00
24	A'	693	625	0.00
25	A'	577	521	18.27
26	A'	303	274	0.00
27	A'	210	189	0.33
28	A"	3226	2912	43.87
29	A"	3226	2911	7.22
30	A"	1661	1500	1.89
31	A"	1661	1500	15.29
32	A"	1210	1093	0.00
33	A"	1209	1091	0.34
34	A"	1160	1047	1.89
35	A"	1144	1033	0.00
36	A"	913	824	0.00
37	A"	789	712	102.57
38	A"	527	475	0.00
39	A"	346	313	0.03
40	A"	110	99	0.00
41	A"	103	93	0.58
42	A"	54	48	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	0.907	-2.582	0.000
C2	1.067	-1.518	0.000
H3	-0.962	-1.208	0.000
C4	0.000	-0.733	0.000
H5	0.962	1.208	0.000
C6	0.000	0.733	0.000
H7	-0.907	2.582	0.000
C8	-1.067	1.518	0.000
H9	-2.655	0.037	0.000
H10	-3.022	1.512	0.875
H11	-3.022	1.512	-0.875
C12	-2.520	1.109	0.000
H13	2.654	-0.037	0.000
H14	3.022	-1.512	0.875
H15	3.022	-1.512	-0.875
C16	2.520	-1.109	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0759	2.3191	2.0594	3.7909	3.4366	5.4731	4.5504	4.4207	5.7413	5.7413	5.0365	3.0873	2.5267	2.5267	2.1849
C2	1.0759		2.0525	1.3248	2.7286	2.4911	4.5504	3.7111	4.0335	5.1641	5.1641	4.4463	2.1710	2.1418	2.1418	1.5097
H3	2.3191	2.0525		1.0731	3.0892	2.1666	3.7909	2.7286	2.1016	3.5230	3.5230	2.7926	3.8014	4.0901	4.0901	3.4836
C4	2.0594	1.3248	1.0731		2.1666	1.4658	3.4367	2.4911	2.7640	3.8650	3.8650	3.1216	2.7441	3.2411	3.2411	2.5481
H5	3.7909	2.7286	3.0892	2.1666		1.0731	2.3191	2.0525	3.8014	4.0901	4.0901	3.4836	2.1014	3.5229	3.5229	2.7925
C6	3.4366	2.4911	2.1666	1.4658	1.0731		2.0594	1.3248	2.7441	3.2411	3.2411	2.5481	2.7639	3.8650	3.8650	3.1215
H7	5.4731	4.5504	3.7909	3.4367	2.3191	2.0594		1.0759	3.0873	2.5267	2.5267	2.1849	4.4205	5.7412	5.7412	5.0364
C8	4.5504	3.7111	2.7286	2.4911	2.0525	1.3248	1.0759		2.1710	2.1418	2.1418	1.5097	4.0334	5.1641	5.1641	4.4463
H9	4.4207	4.0335	2.1016	2.7640	3.8014	2.7441	3.0873	2.1710		1.7540	1.7540	1.0801	5.3095	5.9488	5.9488	5.3001
H10	5.7413	5.1641	3.5230	3.8650	4.0901	3.2411	2.5267	2.1418	1.7540		1.7500	1.0863	5.9487	6.7583	6.9812	6.1928
H11	5.7413	5.1641	3.5230	3.8650	4.0901	3.2411	2.5267	2.1418	1.7540	1.7500		1.0863	5.9487	6.9812	6.7583	6.1928
C12	5.0365	4.4463	2.7926	3.1216	3.4836	2.5481	2.1849	1.5097	1.0801	1.0863	1.0863		5.3001	6.1928	6.1928	5.5068
H13	3.0873	2.1710	3.8014	2.7441	2.1014	2.7639	4.4205	4.0334	5.3095	5.9487	5.9487	5.3001		1.7540	1.7540	1.0801
H14	2.5267	2.1418	4.0901	3.2411	3.5229	3.8650	5.7412	5.1641	5.9488	6.7583	6.9812	6.1928	1.7540		1.7500	1.0863
H15	2.5267	2.1418	4.0901	3.2411	3.5229	3.8650	5.7412	5.1641	5.9488	6.9812	6.7583	6.1928	1.7540	1.7500		1.0863
C16	2.1849	1.5097	3.4836	2.5481	2.7925	3.1215	5.0364	4.4463	5.3001	6.1928	6.1928	5.5068	1.0801	1.0863	1.0863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.777	H1	C2	C16	114.299
C2	C4	H3	117.344	C2	C4	C6	126.351
C2	C16	H13	112.867	C2	C16	H14	110.115
C2	C16	H15	110.115	H3	C4	C6	116.304
C4	C2	C16	127.924	C4	C6	H5	116.303
C4	C6	C8	126.353	H5	C6	C8	117.344
C6	C8	H7	117.777	C6	C8	C12	127.925
H7	C8	C12	114.298	C8	C12	H9	112.867
C8	C12	H10	110.115	C8	C12	H11	110.115
H9	C12	H10	108.120	H9	C12	H11	108.120
H10	C12	H11	107.319	H13	C16	H14	108.120
H13	C16	H15	108.120	H14	C16	H15	107.320

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

using model chemistry: HF/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	CHELPG
1	H	0.219	0.126
2	C	-0.208	-0.265
3	H	0.228	0.143
4	C	-0.254	-0.139
5	H	0.228	0.143
6	C	-0.254	-0.139
7	H	0.219	0.126
8	C	-0.208	-0.265
9	H	0.214	-0.020
10	H	0.217	-0.020
11	H	0.217	-0.020
12	C	-0.634	0.195
13	H	0.214	-0.020
14	H	0.217	-0.020
15	H	0.217	-0.020
16	C	-0.634	0.195

	x	y	z
x	12.947	-4.215	0.000
y	-4.215	10.722	0.000
z	0.000	0.000	4.506

<r²>	244.929
(<r²>)^1/2	15.650

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

using model chemistry: HF/3-21G*

States and conformations

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