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	hartrees
Energy at 0K	-234.483896
Energy at 298.15K	-234.493205
HF Energy	-234.483896
Nuclear repulsion energy	211.179812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3066	85.53
2	A'	3083	3058	0.00
3	A'	3065	3040	0.00
4	A'	3061	3036	47.21
5	A'	3049	3024	4.04
6	A'	3044	3019	0.00
7	A'	2948	2924	0.00
8	A'	2948	2924	83.82
9	A'	1660	1646	0.00
10	A'	1621	1608	12.75
11	A'	1483	1471	0.00
12	A'	1479	1467	16.25
13	A'	1449	1438	0.00
14	A'	1409	1397	4.71
15	A'	1399	1388	0.00
16	A'	1358	1347	13.06
17	A'	1285	1275	0.00
18	A'	1253	1243	0.46
19	A'	1152	1143	0.00
20	A'	1066	1058	1.40
21	A'	994	986	0.00
22	A'	907	899	35.26
23	A'	892	885	0.00
24	A'	624	619	0.00
25	A'	513	509	15.21
26	A'	266	263	0.00
27	A'	181	179	0.17
28	A"	2982	2957	56.32
29	A"	2981	2957	0.00
30	A"	1474	1462	0.00
31	A"	1474	1462	9.64
32	A"	1038	1029	0.42
33	A"	1038	1029	0.00
34	A"	988	980	0.55
35	A"	946	938	0.00
36	A"	788	782	0.00
37	A"	690	685	45.15
38	A"	454	450	0.00
39	A"	309	306	0.02
40	A"	133	132	0.00
41	A"	124	123	0.51
42	A"	68	68	0.53

Atom	x (Å)	y (Å)	z (Å)
H1	-0.906	2.631	0.000
C2	-1.087	1.549	0.000
H3	0.984	1.214	0.000
C4	0.000	0.734	0.000
H5	-0.984	-1.214	0.000
C6	0.000	-0.734	0.000
H7	0.906	-2.631	0.000
C8	1.087	-1.549	0.000
H9	2.712	-0.075	0.000
H10	3.065	-1.580	0.885
H11	3.065	-1.580	-0.885
C12	2.551	-1.163	0.000
H13	-2.712	0.075	0.000
H14	-3.065	1.580	0.885
H15	-3.065	1.580	-0.885
C16	-2.551	1.163	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0977	2.3631	2.1028	3.8461	3.4852	5.5662	4.6311	4.5181	5.8556	5.8556	5.1330	3.1296	2.5587	2.5587	2.2050
C2	1.0977		2.0987	1.3588	2.7646	2.5283	4.6311	3.7845	4.1313	5.2737	5.2737	4.5375	2.1932	2.1666	2.1666	1.5137
H3	2.3631	2.0987		1.0953	3.1260	2.1825	3.8461	2.7646	2.1550	3.5941	3.5941	2.8465	3.8676	4.1608	4.1608	3.5359
C4	2.1028	1.3588	1.0953		2.1825	1.4678	3.4852	2.5283	2.8296	3.9408	3.9408	3.1787	2.7905	3.3002	3.3002	2.5868
H5	3.8461	2.7646	3.1260	2.1825		1.0953	2.3631	2.0987	3.8676	4.1608	4.1608	3.5359	2.1550	3.5941	3.5941	2.8465
C6	3.4852	2.5283	2.1825	1.4678	1.0953		2.1028	1.3588	2.7905	3.3002	3.3002	2.5868	2.8296	3.9408	3.9408	3.1787
H7	5.5662	4.6311	3.8461	3.4852	2.3631	2.1028		1.0977	3.1296	2.5587	2.5587	2.2050	4.5181	5.8556	5.8556	5.1330
C8	4.6311	3.7845	2.7646	2.5283	2.0987	1.3588	1.0977		2.1932	2.1666	2.1666	1.5137	4.1313	5.2737	5.2737	4.5375
H9	4.5181	4.1313	2.1550	2.8296	3.8676	2.7905	3.1296	2.1932		1.7816	1.7816	1.0995	5.4252	6.0735	6.0735	5.4062
H10	5.8556	5.2737	3.5941	3.9408	4.1608	3.3002	2.5587	2.1666	1.7816		1.7704	1.1053	6.0735	6.8960	7.1196	6.3120
H11	5.8556	5.2737	3.5941	3.9408	4.1608	3.3002	2.5587	2.1666	1.7816	1.7704		1.1053	6.0735	7.1196	6.8960	6.3120
C12	5.1330	4.5375	2.8465	3.1787	3.5359	2.5868	2.2050	1.5137	1.0995	1.1053	1.1053		5.4062	6.3120	6.3120	5.6069
H13	3.1296	2.1932	3.8676	2.7905	2.1550	2.8296	4.5181	4.1313	5.4252	6.0735	6.0735	5.4062		1.7816	1.7816	1.0995
H14	2.5587	2.1666	4.1608	3.3002	3.5941	3.9408	5.8556	5.2737	6.0735	6.8960	7.1196	6.3120	1.7816		1.7704	1.1053
H15	2.5587	2.1666	4.1608	3.3002	3.5941	3.9408	5.8556	5.2737	6.0735	7.1196	6.8960	6.3120	1.7816	1.7704		1.1053
C16	2.2050	1.5137	3.5359	2.5868	2.8465	3.1787	5.1330	4.5375	5.4062	6.3120	6.3120	5.6069	1.0995	1.1053	1.1053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.354	H1	C2	C16	114.266
C2	C4	H3	117.157	C2	C4	C6	126.843
C2	C16	H13	113.171	C2	C16	H14	110.669
C2	C16	H15	110.669	H3	C4	C6	116.000
C4	C2	C16	128.380	C4	C6	H5	116.000
C4	C6	C8	126.843	H5	C6	C8	117.157
C6	C8	H7	117.354	C6	C8	C12	128.380
H7	C8	C12	114.266	C8	C12	H9	113.171
C8	C12	H10	110.669	C8	C12	H11	110.669
H9	C12	H10	107.809	H9	C12	H11	107.809
H10	C12	H11	106.428	H13	C16	H14	107.809
H13	C16	H15	107.809	H14	C16	H15	106.428

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

using model chemistry: BLYP/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	0.099
2	C	-0.087
3	H	0.091
4	C	-0.085
5	H	0.091
6	C	-0.085
7	H	0.099
8	C	-0.087
9	H	0.144
10	H	0.143
11	H	0.143
12	C	-0.449
13	H	0.144
14	H	0.143
15	H	0.143
16	C	-0.449

	x	y	z
x	10.520	-3.630	0.000
y	-3.630	16.252	0.000
z	0.000	0.000	5.380

<r²>	251.572
(<r²>)^1/2	15.861

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

using model chemistry: BLYP/6-31G*

States and conformations

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