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	hartrees
Energy at 0K	-234.563093
Energy at 298.15K	-234.572559
Nuclear repulsion energy	213.381293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3045	69.17
2	A'	3204	3038	0.00
3	A'	3186	3022	0.00
4	A'	3183	3018	33.06
5	A'	3171	3007	4.35
6	A'	3166	3003	0.00
7	A'	3063	2904	0.00
8	A'	3062	2904	65.76
9	A'	1763	1672	0.00
10	A'	1712	1623	12.86
11	A'	1524	1445	0.00
12	A'	1521	1442	20.84
13	A'	1495	1418	0.00
14	A'	1453	1378	9.20
15	A'	1440	1365	0.00
16	A'	1392	1320	8.29
17	A'	1324	1255	0.00
18	A'	1286	1220	0.64
19	A'	1193	1131	0.00
20	A'	1106	1049	0.51
21	A'	1027	974	0.00
22	A'	948	899	36.53
23	A'	939	890	0.00
24	A'	644	611	0.00
25	A'	527	499	18.00
26	A'	275	261	0.00
27	A'	187	177	0.23
28	A"	3114	2953	40.21
29	A"	3114	2953	0.16
30	A"	1513	1434	0.00
31	A"	1513	1434	14.34
32	A"	1072	1016	0.00
33	A"	1070	1015	0.60
34	A"	1029	976	0.52
35	A"	993	942	0.00
36	A"	818	775	0.00
37	A"	711	675	62.62
38	A"	472	448	0.00
39	A"	318	302	0.00
40	A"	130	124	0.00
41	A"	121	115	0.65
42	A"	65	62	0.51

Atom	x (Å)	y (Å)	z (Å)
H1	0.903	-2.600	0.000
C2	1.080	-1.526	0.000
H3	-0.972	-1.213	0.000
C4	0.000	-0.726	0.000
H5	0.972	1.213	0.000
C6	0.000	0.726	0.000
H7	-0.903	2.600	0.000
C8	-1.080	1.526	0.000
H9	-2.664	0.043	0.000
H10	-3.036	1.531	0.878
H11	-3.036	1.531	-0.878
C12	-2.520	1.125	0.000
H13	2.664	-0.043	0.000
H14	3.036	-1.531	0.878
H15	3.036	-1.531	-0.878
C16	2.520	-1.125	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0888	2.3324	2.0806	3.8139	3.4465	5.5052	4.5780	4.4398	5.7754	5.7754	5.0589	3.1052	2.5422	2.5422	2.1891
C2	1.0888		2.0757	1.3440	2.7410	2.4974	4.5780	3.7389	4.0597	5.2017	5.2017	4.4705	2.1701	2.1440	2.1440	1.4949
H3	2.3324	2.0757		1.0872	3.1087	2.1688	3.8139	2.7410	2.1074	3.5443	3.5443	2.8037	3.8199	4.1152	4.1152	3.4931
C4	2.0806	1.3440	1.0872		2.1688	1.4517	3.4465	2.4974	2.7730	3.8836	3.8836	3.1265	2.7504	3.2613	3.2613	2.5513
H5	3.8139	2.7410	3.1087	2.1688		1.0872	2.3324	2.0757	3.8199	4.1152	4.1152	3.4931	2.1074	3.5443	3.5443	2.8037
C6	3.4465	2.4974	2.1688	1.4517	1.0872		2.0806	1.3440	2.7504	3.2613	3.2613	2.5513	2.7730	3.8836	3.8836	3.1265
H7	5.5052	4.5780	3.8139	3.4465	2.3324	2.0806		1.0888	3.1052	2.5422	2.5422	2.1891	4.4398	5.7754	5.7754	5.0588
C8	4.5780	3.7389	2.7410	2.4974	2.0757	1.3440	1.0888		2.1701	2.1440	2.1440	1.4949	4.0597	5.2017	5.2017	4.4705
H9	4.4398	4.0597	2.1074	2.7730	3.8199	2.7504	3.1052	2.1701		1.7678	1.7678	1.0913	5.3293	5.9783	5.9783	5.3141
H10	5.7754	5.2017	3.5443	3.8836	4.1152	3.2613	2.5422	2.1440	1.7678		1.7568	1.0968	5.9783	6.8001	7.0234	6.2203
H11	5.7754	5.2017	3.5443	3.8836	4.1152	3.2613	2.5422	2.1440	1.7678	1.7568		1.0968	5.9783	7.0234	6.8001	6.2203
C12	5.0589	4.4705	2.8037	3.1265	3.4931	2.5513	2.1891	1.4949	1.0913	1.0968	1.0968		5.3141	6.2203	6.2203	5.5191
H13	3.1052	2.1701	3.8199	2.7504	2.1074	2.7730	4.4398	4.0597	5.3293	5.9783	5.9783	5.3141		1.7678	1.7678	1.0913
H14	2.5422	2.1440	4.1152	3.2613	3.5443	3.8836	5.7754	5.2017	5.9783	6.8001	7.0234	6.2203	1.7678		1.7568	1.0968
H15	2.5422	2.1440	4.1152	3.2613	3.5443	3.8836	5.7754	5.2017	5.9783	7.0234	6.8001	6.2203	1.7678	1.7568		1.0968
C16	2.1891	1.4949	3.4931	2.5513	2.8037	3.1265	5.0588	4.4705	5.3141	6.2203	6.2203	5.5191	1.0913	1.0968	1.0968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.179	H1	C2	C16	114.925
C2	C4	H3	116.851	C2	C4	C6	126.533
C2	C16	H13	113.170	C2	C16	H14	110.695
C2	C16	H15	110.695	H3	C4	C6	116.617
C4	C2	C16	127.896	C4	C6	H5	116.617
C4	C6	C8	126.533	H5	C6	C8	116.851
C6	C8	H7	117.179	C6	C8	C12	127.897
H7	C8	C12	114.925	C8	C12	H9	113.170
C8	C12	H10	110.695	C8	C12	H11	110.695
H9	C12	H10	107.781	H9	C12	H11	107.781
H10	C12	H11	106.430	H13	C16	H14	107.781
H13	C16	H15	107.781	H14	C16	H15	106.430

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	0.158
2	C	-0.153
3	H	0.154
4	C	-0.149
5	H	0.154
6	C	-0.149
7	H	0.158
8	C	-0.153
9	H	0.183
10	H	0.185
11	H	0.185
12	C	-0.563
13	H	0.183
14	H	0.185
15	H	0.185
16	C	-0.563

<r²>	245.968
(<r²>)^1/2	15.683

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)-)