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	hartrees
Energy at 0K	-232.926871
Energy at 298.15K	-232.936626
Nuclear repulsion energy	212.848593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3051	105.88
2	A'	3381	3043	0.00
3	A'	3341	3007	0.00
4	A'	3339	3005	52.81
5	A'	3312	2980	39.90
6	A'	3309	2977	0.00
7	A'	3194	2874	0.00
8	A'	3193	2873	129.04
9	A'	1886	1698	0.00
10	A'	1807	1626	10.29
11	A'	1644	1479	0.00
12	A'	1641	1477	28.03
13	A'	1604	1444	0.00
14	A'	1581	1423	13.73
15	A'	1573	1416	0.00
16	A'	1522	1369	4.76
17	A'	1438	1294	0.00
18	A'	1397	1257	1.97
19	A'	1278	1150	0.00
20	A'	1195	1076	1.33
21	A'	1097	987	0.00
22	A'	997	897	25.43
23	A'	971	874	0.00
24	A'	687	618	0.00
25	A'	568	511	16.70
26	A'	291	262	0.00
27	A'	201	181	0.33
28	A"	3253	2928	93.70
29	A"	3253	2928	0.01
30	A"	1638	1474	21.21
31	A"	1637	1474	0.00
32	A"	1196	1077	0.00
33	A"	1195	1075	2.91
34	A"	1143	1029	1.79
35	A"	1125	1012	0.00
36	A"	906	815	0.00
37	A"	789	710	111.03
38	A"	526	473	0.00
39	A"	354	318	0.11
40	A"	106	95	0.00
41	A"	98	88	1.00
42	A"	55	49	0.35

Atom	x (Å)	y (Å)	z (Å)
H1	0.905	-2.596	0.000
C2	1.079	-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	-1.079	1.533	0.000
H9	-2.684	0.066	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	-0.066	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	2.3208	2.0688	3.8132	3.4533	5.4993	4.5816	4.4685	5.7817	5.7817	5.0762	3.0935	2.5333	2.5333	2.1889
C2	1.0771		2.0640	1.3413	2.7523	2.5128	4.5816	3.7496	4.0882	5.2112	5.2112	4.4930	2.1752	2.1439	2.1439	1.5100
H3	2.3208	2.0640		1.0742	3.1003	2.1761	3.8133	2.7524	2.1477	3.5612	3.5612	2.8307	3.8221	4.1046	4.1046	3.4972
C4	2.0688	1.3413	1.0742		2.1761	1.4723	3.4533	2.5129	2.8011	3.8954	3.8954	3.1517	2.7664	3.2608	3.2608	2.5667
H5	3.8132	2.7523	3.1003	2.1761		1.0742	2.3208	2.0640	3.8221	4.1046	4.1046	3.4972	2.1476	3.5611	3.5611	2.8306
C6	3.4533	2.5128	2.1761	1.4723	1.0742		2.0688	1.3413	2.7664	3.2608	3.2608	2.5667	2.8010	3.8954	3.8954	3.1516
H7	5.4993	4.5816	3.8133	3.4533	2.3208	2.0688		1.0771	3.0935	2.5333	2.5333	2.1889	4.4683	5.7816	5.7816	5.0761
C8	4.5816	3.7496	2.7524	2.5129	2.0640	1.3413	1.0771		2.1752	2.1439	2.1439	1.5100	4.0882	5.2112	5.2112	4.4929
H9	4.4685	4.0882	2.1477	2.8011	3.8221	2.7664	3.0935	2.1752		1.7517	1.7517	1.0806	5.3694	6.0058	6.0058	5.3558
H10	5.7817	5.2112	3.5612	3.8954	4.1046	3.2608	2.5333	2.1439	1.7517		1.7478	1.0862	6.0058	6.8112	7.0318	6.2435
H11	5.7817	5.2112	3.5612	3.8954	4.1046	3.2608	2.5333	2.1439	1.7517	1.7478		1.0862	6.0058	7.0318	6.8112	6.2435
C12	5.0762	4.4930	2.8307	3.1517	3.4972	2.5667	2.1889	1.5100	1.0806	1.0862	1.0862		5.3558	6.2435	6.2435	5.5565
H13	3.0935	2.1752	3.8221	2.7664	2.1476	2.8010	4.4683	4.0882	5.3694	6.0058	6.0058	5.3558		1.7517	1.7517	1.0806
H14	2.5333	2.1439	4.1046	3.2608	3.5611	3.8954	5.7816	5.2112	6.0058	6.8112	7.0318	6.2435	1.7517		1.7478	1.0862
H15	2.5333	2.1439	4.1046	3.2608	3.5611	3.8954	5.7816	5.2112	6.0058	7.0318	6.8112	6.2435	1.7517	1.7478		1.0862
C16	2.1889	1.5100	3.4972	2.5667	2.8306	3.1516	5.0761	4.4929	5.3558	6.2435	6.2435	5.5565	1.0806	1.0862	1.0862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.196	H1	C2	C16	114.538
C2	C4	H3	116.972	C2	C4	C6	126.472
C2	C16	H13	113.161	C2	C16	H14	110.271
C2	C16	H15	110.271	H3	C4	C6	116.555
C4	C2	C16	128.266	C4	C6	H5	116.555
C4	C6	C8	126.473	H5	C6	C8	116.972
C6	C8	H7	117.196	C6	C8	C12	128.267
H7	C8	C12	114.538	C8	C12	H9	113.161
C8	C12	H10	110.271	C8	C12	H11	110.271
H9	C12	H10	107.890	H9	C12	H11	107.890
H10	C12	H11	107.135	H13	C16	H14	107.890
H13	C16	H15	107.890	H14	C16	H15	107.135

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

using model chemistry: HF/LANL2DZ

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	0.178
2	C	-0.143
3	H	0.183
4	C	-0.164
5	H	0.183
6	C	-0.164
7	H	0.178
8	C	-0.143
9	H	0.180
10	H	0.185
11	H	0.185
12	C	-0.605
13	H	0.180
14	H	0.185
15	H	0.185
16	C	-0.605

	x	y	z
x	13.405	-4.649	0.000
y	-4.649	11.269	0.000
z	0.000	0.000	5.488

<r²>	248.765
(<r²>)^1/2	15.772

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

using model chemistry: HF/LANL2DZ

States and conformations

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