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	hartrees
Energy at 0K	-232.927809
Energy at 298.15K	-232.937566
Nuclear repulsion energy	212.876449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3388	3051	104.13
2	A'	3380	3043	0.00
3	A'	3340	3007	0.00
4	A'	3337	3005	51.64
5	A'	3310	2980	38.98
6	A'	3307	2978	0.00
7	A'	3193	2875	0.00
8	A'	3192	2874	127.31
9	A'	1886	1698	0.00
10	A'	1806	1627	10.26
11	A'	1644	1480	0.00
12	A'	1641	1478	28.29
13	A'	1604	1444	0.00
14	A'	1581	1424	13.98
15	A'	1573	1416	0.00
16	A'	1522	1370	4.59
17	A'	1438	1295	0.00
18	A'	1397	1258	1.98
19	A'	1278	1151	0.00
20	A'	1195	1076	1.35
21	A'	1096	987	0.00
22	A'	996	897	25.50
23	A'	971	874	0.00
24	A'	687	618	0.00
25	A'	568	511	16.78
26	A'	291	262	0.00
27	A'	201	181	0.33
28	A"	3252	2928	90.96
29	A"	3252	2928	0.01
30	A"	1638	1475	21.49
31	A"	1638	1475	0.00
32	A"	1197	1077	0.00
33	A"	1195	1076	2.88
34	A"	1143	1029	1.81
35	A"	1125	1013	0.00
36	A"	906	816	0.00
37	A"	789	710	110.83
38	A"	526	473	0.00
39	A"	354	319	0.10
40	A"	106	95	0.00
41	A"	98	88	1.02
42	A"	55	49	0.34

Atom	x (Å)	y (Å)	z (Å)
H1	0.905	-2.596	0.000
C2	1.078	-1.533	0.000
H3	-0.961	-1.216	0.000
C4	0.000	-0.736	0.000
H5	0.961	1.216	0.000
C6	0.000	0.736	0.000
H7	-0.905	2.596	0.000
C8	-1.078	1.533	0.000
H9	-2.684	0.065	0.000
H10	-3.036	1.542	0.874
H11	-3.036	1.542	-0.874
C12	-2.535	1.136	0.000
H13	2.684	-0.065	0.000
H14	3.036	-1.542	0.874
H15	3.036	-1.542	-0.874
C16	2.535	-1.136	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0771	2.3206	2.0685	3.8128	3.4529	5.4986	4.5808	4.4678	5.7809	5.7809	5.0754	3.0933	2.5330	2.5330	2.1887
C2	1.0771		2.0638	1.3410	2.7519	2.5124	4.5808	3.7488	4.0875	5.2104	5.2104	4.4922	2.1751	2.1437	2.1437	1.5099
H3	2.3206	2.0638		1.0742	3.1001	2.1760	3.8129	2.7519	2.1472	3.5607	3.5607	2.8302	3.8219	4.1042	4.1042	3.4969
C4	2.0685	1.3410	1.0742		2.1760	1.4721	3.4529	2.5124	2.8008	3.8950	3.8950	3.1512	2.7661	3.2604	3.2604	2.5663
H5	3.8128	2.7519	3.1001	2.1760		1.0742	2.3206	2.0638	3.8219	4.1042	4.1042	3.4969	2.1471	3.5606	3.5606	2.8301
C6	3.4529	2.5124	2.1760	1.4721	1.0742		2.0685	1.3410	2.7661	3.2604	3.2604	2.5663	2.8007	3.8949	3.8949	3.1512
H7	5.4986	4.5808	3.8129	3.4529	2.3206	2.0685		1.0771	3.0933	2.5330	2.5330	2.1887	4.4677	5.7809	5.7809	5.0754
C8	4.5808	3.7488	2.7519	2.5124	2.0638	1.3410	1.0771		2.1751	2.1438	2.1438	1.5099	4.0875	5.2104	5.2104	4.4921
H9	4.4678	4.0875	2.1472	2.8008	3.8219	2.7661	3.0933	2.1751		1.7517	1.7517	1.0806	5.3688	6.0051	6.0051	5.3551
H10	5.7809	5.2104	3.5607	3.8950	4.1042	3.2604	2.5330	2.1438	1.7517		1.7477	1.0861	6.0050	6.8103	7.0310	6.2426
H11	5.7809	5.2104	3.5607	3.8950	4.1042	3.2604	2.5330	2.1438	1.7517	1.7477		1.0861	6.0050	7.0310	6.8103	6.2426
C12	5.0754	4.4922	2.8302	3.1512	3.4969	2.5663	2.1887	1.5099	1.0806	1.0861	1.0861		5.3550	6.2426	6.2426	5.5556
H13	3.0933	2.1751	3.8219	2.7661	2.1471	2.8007	4.4677	4.0875	5.3688	6.0050	6.0050	5.3550		1.7517	1.7517	1.0806
H14	2.5330	2.1437	4.1042	3.2604	3.5606	3.8949	5.7809	5.2104	6.0051	6.8103	7.0310	6.2426	1.7517		1.7477	1.0861
H15	2.5330	2.1437	4.1042	3.2604	3.5606	3.8949	5.7809	5.2104	6.0051	7.0310	6.8103	6.2426	1.7517	1.7477		1.0861
C16	2.1887	1.5099	3.4969	2.5663	2.8301	3.1512	5.0754	4.4921	5.3551	6.2426	6.2426	5.5556	1.0806	1.0861	1.0861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.198	H1	C2	C16	114.532
C2	C4	H3	116.977	C2	C4	C6	126.470
C2	C16	H13	113.162	C2	C16	H14	110.270
C2	C16	H15	110.270	H3	C4	C6	116.553
C4	C2	C16	128.270	C4	C6	H5	116.552
C4	C6	C8	126.471	H5	C6	C8	116.977
C6	C8	H7	117.198	C6	C8	C12	128.271
H7	C8	C12	114.531	C8	C12	H9	113.163
C8	C12	H10	110.270	C8	C12	H11	110.270
H9	C12	H10	107.891	H9	C12	H11	107.891
H10	C12	H11	107.135	H13	C16	H14	107.891
H13	C16	H15	107.891	H14	C16	H15	107.135

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

using model chemistry: HF/SDD

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	0.180
2	C	-0.138
3	H	0.185
4	C	-0.161
5	H	0.185
6	C	-0.161
7	H	0.180
8	C	-0.138
9	H	0.184
10	H	0.189
11	H	0.189
12	C	-0.629
13	H	0.184
14	H	0.189
15	H	0.189
16	C	-0.629

	x	y	z
x	13.398	-4.647	0.000
y	-4.647	11.262	0.000
z	0.000	0.000	5.512

<r²>	248.685
(<r²>)^1/2	15.770

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

using model chemistry: HF/SDD

States and conformations

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