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	hartrees
Energy at 0K	-234.622616
Energy at 298.15K	-234.631858
HF Energy	-234.622616
Nuclear repulsion energy	213.875881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3051	65.24
2	A'	3188	3045	0.00
3	A'	3173	3031	0.00
4	A'	3169	3027	13.79
5	A'	3158	3016	10.31
6	A'	3152	3010	0.00
7	A'	3050	2913	0.00
8	A'	3050	2913	58.73
9	A'	1761	1681	0.00
10	A'	1706	1629	14.42
11	A'	1498	1431	0.00
12	A'	1495	1428	25.33
13	A'	1474	1407	0.00
14	A'	1431	1366	12.09
15	A'	1417	1353	0.00
16	A'	1377	1315	5.01
17	A'	1312	1253	0.00
18	A'	1276	1219	0.75
19	A'	1179	1126	0.00
20	A'	1095	1046	0.49
21	A'	1013	968	0.00
22	A'	935	893	35.50
23	A'	925	884	0.00
24	A'	644	615	0.00
25	A'	535	511	16.24
26	A'	280	267	0.00
27	A'	194	185	0.23
28	A"	3102	2963	34.38
29	A"	3102	2963	0.00
30	A"	1485	1419	17.48
31	A"	1485	1419	0.00
32	A"	1066	1018	0.00
33	A"	1065	1017	2.78
34	A"	1032	986	1.81
35	A"	1005	960	0.00
36	A"	812	775	0.00
37	A"	705	673	74.11
38	A"	480	459	0.00
39	A"	313	298	0.11
40	A"	72	69	0.00
41	A"	52	49	0.95
42	A"	37	35	0.51

Atom	x (Å)	y (Å)	z (Å)
H1	-1.561	-2.255	0.000
C2	-0.592	-1.763	0.000
H3	-1.555	0.061	0.000
C4	-0.588	-0.429	0.000
H5	1.555	-0.061	0.000
C6	0.588	0.429	0.000
H7	1.561	2.255	0.000
C8	0.592	1.763	0.000
H9	-1.541	2.155	0.000
H10	-0.564	3.334	0.878
H11	-0.564	3.334	-0.878
C12	-0.588	2.682	0.000
H13	1.541	-2.155	0.000
H14	0.564	-3.334	0.878
H15	0.564	-3.334	-0.878
C16	0.588	-2.682	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0862	2.3166	2.0694	3.8104	3.4378	5.4849	4.5587	4.4103	5.7444	5.7444	5.0323	3.1027	2.5390	2.5390	2.1904
C2	1.0862		2.0634	1.3348	2.7398	2.4894	4.5587	3.7202	4.0317	5.1721	5.1721	4.4457	2.1682	2.1382	2.1382	1.4954
H3	2.3166	2.0634		1.0842	3.1125	2.1742	3.8104	2.7398	2.0937	3.5299	3.5299	2.7936	3.8073	4.0971	4.0971	3.4814
C4	2.0694	1.3348	1.0842		2.1742	1.4551	3.4378	2.4894	2.7537	3.8633	3.8633	3.1109	2.7407	3.2459	3.2459	2.5420
H5	3.8104	2.7398	3.1125	2.1742		1.0842	2.3166	2.0634	3.8073	4.0971	4.0971	3.4814	2.0937	3.5299	3.5299	2.7936
C6	3.4378	2.4894	2.1742	1.4551	1.0842		2.0694	1.3348	2.7407	3.2459	3.2459	2.5420	2.7537	3.8633	3.8633	3.1109
H7	5.4849	4.5587	3.8104	3.4378	2.3166	2.0694		1.0862	3.1027	2.5390	2.5390	2.1904	4.4103	5.7444	5.7444	5.0323
C8	4.5587	3.7202	2.7398	2.4894	2.0634	1.3348	1.0862		2.1682	2.1382	2.1382	1.4954	4.0317	5.1721	5.1721	4.4457
H9	4.4103	4.0317	2.0937	2.7537	3.8073	2.7407	3.1027	2.1682		1.7646	1.7646	1.0889	5.2982	5.9434	5.9434	5.2849
H10	5.7444	5.1721	3.5299	3.8633	4.0971	3.2459	2.5390	2.1382	1.7646		1.7561	1.0935	5.9434	6.7617	6.9861	6.1877
H11	5.7444	5.1721	3.5299	3.8633	4.0971	3.2459	2.5390	2.1382	1.7646	1.7561		1.0935	5.9434	6.9861	6.7617	6.1877
C12	5.0323	4.4457	2.7936	3.1109	3.4814	2.5420	2.1904	1.4954	1.0889	1.0935	1.0935		5.2849	6.1877	6.1877	5.4919
H13	3.1027	2.1682	3.8073	2.7407	2.0937	2.7537	4.4103	4.0317	5.2982	5.9434	5.9434	5.2849		1.7646	1.7646	1.0889
H14	2.5390	2.1382	4.0971	3.2459	3.5299	3.8633	5.7444	5.1721	5.9434	6.7617	6.9861	6.1877	1.7646		1.7561	1.0935
H15	2.5390	2.1382	4.0971	3.2459	3.5299	3.8633	5.7444	5.1721	5.9434	6.9861	6.7617	6.1877	1.7646	1.7561		1.0935
C16	2.1904	1.4954	3.4814	2.5420	2.7936	3.1109	5.0323	4.4457	5.2849	6.1877	6.1877	5.4919	1.0889	1.0935	1.0935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.092	H1	C2	C16	115.170
C2	C4	H3	116.695	C2	C4	C6	126.267
C2	C16	H13	113.128	C2	C16	H14	110.400
C2	C16	H15	110.400	H3	C4	C6	117.038
C4	C2	C16	127.737	C4	C6	H5	117.038
C4	C6	C8	126.267	H5	C6	C8	116.695
C6	C8	H7	117.092	C6	C8	C12	127.737
H7	C8	C12	115.170	C8	C12	H9	113.128
C8	C12	H10	110.400	C8	C12	H11	110.400
H9	C12	H10	107.917	H9	C12	H11	107.917
H10	C12	H11	106.835	H13	C16	H14	107.917
H13	C16	H15	107.917	H14	C16	H15	106.835

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

using model chemistry: wB97X-D/TZVP

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	0.130
2	C	-0.159
3	H	0.119
4	C	-0.105
5	H	0.119
6	C	-0.105
7	H	0.130
8	C	-0.159
9	H	0.127
10	H	0.129
11	H	0.129
12	C	-0.370
13	H	0.127
14	H	0.129
15	H	0.129
16	C	-0.370

	x	y	z
x	11.298	3.855	0.000
y	3.855	16.089	0.000
z	0.000	0.000	7.291

<r²>	245.049
(<r²>)^1/2	15.654

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

using model chemistry: wB97X-D/TZVP

States and conformations

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