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	hartrees
Energy at 0K	-234.577258
Energy at 298.15K	-234.586707
Nuclear repulsion energy	213.508180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3052	65.90
2	A'	3201	3045	0.00
3	A'	3183	3029	0.00
4	A'	3180	3026	27.71
5	A'	3169	3015	5.40
6	A'	3164	3010	0.00
7	A'	3059	2910	0.00
8	A'	3058	2910	63.15
9	A'	1759	1674	0.00
10	A'	1709	1626	13.33
11	A'	1505	1432	0.00
12	A'	1501	1428	20.02
13	A'	1485	1413	0.00
14	A'	1436	1367	9.52
15	A'	1421	1352	0.00
16	A'	1380	1313	7.76
17	A'	1314	1250	0.00
18	A'	1276	1214	0.59
19	A'	1184	1127	0.00
20	A'	1097	1044	0.34
21	A'	1020	971	0.00
22	A'	944	898	37.70
23	A'	937	891	0.00
24	A'	642	611	0.00
25	A'	524	499	18.38
26	A'	271	258	0.00
27	A'	183	174	0.19
28	A"	3115	2964	38.04
29	A"	3115	2964	0.13
30	A"	1494	1422	0.00
31	A"	1494	1422	13.56
32	A"	1062	1011	0.00
33	A"	1060	1009	0.62
34	A"	1028	978	0.58
35	A"	993	945	0.00
36	A"	816	776	0.00
37	A"	711	676	60.08
38	A"	473	450	0.00
39	A"	318	302	0.00
40	A"	128	122	0.00
41	A"	119	113	0.75
42	A"	63	60	0.49

Atom	x (Å)	y (Å)	z (Å)
H1	-1.552	-2.272	0.000
C2	-0.583	-1.775	0.000
H3	-1.553	0.059	0.000
C4	-0.583	-0.432	0.000
H5	1.553	-0.059	0.000
C6	0.583	0.432	0.000
H7	1.552	2.272	0.000
C8	0.583	1.775	0.000
H9	-1.550	2.163	0.000
H10	-0.578	3.347	0.877
H11	-0.578	3.347	-0.877
C12	-0.597	2.691	0.000
H13	1.550	-2.163	0.000
H14	0.578	-3.347	0.877
H15	0.578	-3.347	-0.877
C16	0.597	-2.691	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0883	2.3314	2.0797	3.8127	3.4452	5.5029	4.5761	4.4347	5.7704	5.7704	5.0545	3.1041	2.5418	2.5418	2.1891
C2	1.0883		2.0749	1.3437	2.7404	2.4964	4.5761	3.7374	4.0548	5.1972	5.1972	4.4667	2.1688	2.1424	2.1424	1.4942
H3	2.3314	2.0749		1.0867	3.1084	2.1688	3.8127	2.7404	2.1033	3.5402	3.5402	2.8004	3.8168	4.1128	4.1128	3.4912
C4	2.0797	1.3437	1.0867		2.1687	1.4515	3.4452	2.4964	2.7684	3.8795	3.8795	3.1230	2.7477	3.2589	3.2589	2.5495
H5	3.8127	2.7404	3.1084	2.1687		1.0867	2.3314	2.0750	3.8168	4.1128	4.1128	3.4912	2.1033	3.5402	3.5402	2.8004
C6	3.4452	2.4964	2.1688	1.4515	1.0867		2.0797	1.3437	2.7477	3.2589	3.2589	2.5495	2.7684	3.8795	3.8795	3.1230
H7	5.5029	4.5761	3.8127	3.4452	2.3314	2.0797		1.0883	3.1040	2.5418	2.5418	2.1891	4.4347	5.7704	5.7704	5.0545
C8	4.5761	3.7374	2.7404	2.4964	2.0750	1.3437	1.0883		2.1688	2.1424	2.1424	1.4942	4.0548	5.1972	5.1972	4.4667
H9	4.4347	4.0548	2.1033	2.7684	3.8168	2.7477	3.1040	2.1688		1.7663	1.7663	1.0903	5.3218	5.9715	5.9715	5.3077
H10	5.7704	5.1972	3.5402	3.8795	4.1128	3.2589	2.5418	2.1424	1.7663		1.7549	1.0957	5.9714	6.7937	7.0167	6.2142
H11	5.7704	5.1972	3.5402	3.8795	4.1128	3.2589	2.5418	2.1424	1.7663	1.7549		1.0957	5.9714	7.0167	6.7937	6.2142
C12	5.0545	4.4667	2.8004	3.1230	3.4912	2.5495	2.1891	1.4942	1.0903	1.0957	1.0957		5.3077	6.2142	6.2142	5.5136
H13	3.1041	2.1688	3.8168	2.7477	2.1033	2.7684	4.4347	4.0548	5.3218	5.9714	5.9714	5.3077		1.7663	1.7663	1.0903
H14	2.5418	2.1424	4.1128	3.2589	3.5402	3.8795	5.7704	5.1972	5.9715	6.7937	7.0167	6.2142	1.7663		1.7549	1.0957
H15	2.5418	2.1424	4.1128	3.2589	3.5402	3.8795	5.7704	5.1972	5.9715	7.0167	6.7937	6.2142	1.7663	1.7549		1.0957
C16	2.1891	1.4942	3.4912	2.5495	2.8004	3.1230	5.0545	4.4667	5.3077	6.2142	6.2142	5.5136	1.0903	1.0957	1.0957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.169	H1	C2	C16	115.017
C2	C4	H3	116.848	C2	C4	C6	126.489
C2	C16	H13	113.170	C2	C16	H14	110.688
C2	C16	H15	110.688	H3	C4	C6	116.664
C4	C2	C16	127.814	C4	C6	H5	116.664
C4	C6	C8	126.489	H5	C6	C8	116.848
C6	C8	H7	117.169	C6	C8	C12	127.814
H7	C8	C12	115.017	C8	C12	H9	113.170
C8	C12	H10	110.688	C8	C12	H11	110.688
H9	C12	H10	107.797	H9	C12	H11	107.797
H10	C12	H11	106.413	H13	C16	H14	107.796
H13	C16	H15	107.796	H14	C16	H15	106.413

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

using model chemistry: mPW1PW91/6-31G**

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	0.118
2	C	-0.125
3	H	0.109
4	C	-0.103
5	H	0.109
6	C	-0.103
7	H	0.118
8	C	-0.125
9	H	0.138
10	H	0.146
11	H	0.146
12	C	-0.430
13	H	0.138
14	H	0.146
15	H	0.146
16	C	-0.430

<r²>	245.585
(<r²>)^1/2	15.671

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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