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	hartrees
Energy at 0K	-39.894844
Energy at 298.15K	-39.904217
Nuclear repulsion energy	115.554005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3053	91.51
2	A'	3141	3045	0.00
3	A'	3122	3027	0.00
4	A'	3117	3021	55.77
5	A'	3105	3010	5.71
6	A'	3099	3004	0.00
7	A'	3004	2912	0.02
8	A'	3004	2912	96.13
9	A'	1688	1637	0.00
10	A'	1641	1591	12.96
11	A'	1502	1456	0.00
12	A'	1498	1452	21.19
13	A'	1460	1416	0.00
14	A'	1428	1384	7.23
15	A'	1416	1373	0.00
16	A'	1365	1323	11.85
17	A'	1290	1251	0.00
18	A'	1258	1220	0.66
19	A'	1161	1126	0.00
20	A'	1076	1043	0.37
21	A'	996	965	0.00
22	A'	912	884	32.46
23	A'	898	871	0.00
24	A'	627	608	0.00
25	A'	514	498	16.19
26	A'	267	259	0.00
27	A'	183	177	0.24
28	A"	3045	2952	65.94
29	A"	3045	2952	2.48
30	A"	1494	1448	0.01
31	A"	1494	1448	14.52
32	A"	1053	1021	0.00
33	A"	1052	1020	4.63
34	A"	1009	978	0.29
35	A"	975	945	0.00
36	A"	806	781	0.00
37	A"	700	679	70.64
38	A"	459	445	0.00
39	A"	318	308	0.01
40	A"	125	121	0.00
41	A"	118	114	0.57
42	A"	67	65	0.69

Atom	x (Å)	y (Å)	z (Å)
H1	0.913	-2.619	0.000
C2	1.090	-1.540	0.000
H3	-0.974	-1.226	0.000
C4	0.000	-0.734	0.000
H5	0.974	1.226	0.000
C6	0.000	0.734	0.000
H7	-0.913	2.619	0.000
C8	-1.090	1.540	0.000
H9	-2.692	0.048	0.000
H10	-3.065	1.542	0.882
H11	-3.065	1.542	-0.882
C12	-2.549	1.133	0.000
H13	2.692	-0.048	0.000
H14	3.065	-1.542	0.882
H15	3.065	-1.542	-0.882
C16	2.549	-1.133	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0930	2.3452	2.0939	3.8450	3.4749	5.5463	4.6162	4.4839	5.8233	5.8233	5.1048	3.1264	2.5630	2.5630	2.2104
C2	1.0930		2.0882	1.3560	2.7685	2.5223	4.6162	3.7743	4.1024	5.2483	5.2483	4.5158	2.1891	2.1625	2.1625	1.5147
H3	2.3452	2.0882		1.0910	3.1314	2.1888	3.8450	2.7685	2.1388	3.5791	3.5791	2.8364	3.8507	4.1462	4.1462	3.5245
C4	2.0939	1.3560	1.0910		2.1888	1.4684	3.4749	2.5223	2.8034	3.9182	3.9182	3.1598	2.7782	3.2900	3.2900	2.5803
H5	3.8450	2.7685	3.1314	2.1888		1.0910	2.3452	2.0882	3.8507	4.1462	4.1462	3.5245	2.1387	3.5791	3.5791	2.8364
C6	3.4749	2.5223	2.1888	1.4684	1.0910		2.0939	1.3560	2.7782	3.2900	3.2900	2.5803	2.8033	3.9182	3.9182	3.1598
H7	5.5463	4.6162	3.8450	3.4749	2.3452	2.0939		1.0930	3.1264	2.5630	2.5630	2.2104	4.4839	5.8233	5.8233	5.1048
C8	4.6162	3.7743	2.7685	2.5223	2.0882	1.3560	1.0930		2.1891	2.1625	2.1625	1.5147	4.1024	5.2483	5.2483	4.5158
H9	4.4839	4.1024	2.1388	2.8034	3.8507	2.7782	3.1264	2.1891		1.7743	1.7743	1.0943	5.3850	6.0373	6.0373	5.3727
H10	5.8233	5.2483	3.5791	3.9182	4.1462	3.2900	2.5630	2.1625	1.7743		1.7632	1.1003	6.0373	6.8621	7.0850	6.2811
H11	5.8233	5.2483	3.5791	3.9182	4.1462	3.2900	2.5630	2.1625	1.7743	1.7632		1.1003	6.0373	7.0850	6.8621	6.2811
C12	5.1048	4.5158	2.8364	3.1598	3.5245	2.5803	2.2104	1.5147	1.0943	1.1003	1.1003		5.3727	6.2811	6.2811	5.5793
H13	3.1264	2.1891	3.8507	2.7782	2.1387	2.8033	4.4839	4.1024	5.3850	6.0373	6.0373	5.3727		1.7743	1.7743	1.0943
H14	2.5630	2.1625	4.1462	3.2900	3.5791	3.9182	5.8233	5.2483	6.0373	6.8621	7.0850	6.2811	1.7743		1.7632	1.1002
H15	2.5630	2.1625	4.1462	3.2900	3.5791	3.9182	5.8233	5.2483	6.0373	7.0850	6.8621	6.2811	1.7743	1.7632		1.1002
C16	2.2104	1.5147	3.5245	2.5803	2.8364	3.1598	5.1048	4.5158	5.3727	6.2811	6.2811	5.5793	1.0943	1.1002	1.1002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.115	H1	C2	C16	114.957
C2	C4	H3	116.747	C2	C4	C6	126.467
C2	C16	H13	113.099	C2	C16	H14	110.581
C2	C16	H15	110.581	H3	C4	C6	116.786
C4	C2	C16	127.928	C4	C6	H5	116.786
C4	C6	C8	126.467	H5	C6	C8	116.747
C6	C8	H7	117.115	C6	C8	C12	127.929
H7	C8	C12	114.957	C8	C12	H9	113.099
C8	C12	H10	110.580	C8	C12	H11	110.580
H9	C12	H10	107.904	H9	C12	H11	107.904
H10	C12	H11	106.503	H13	C16	H14	107.904
H13	C16	H15	107.904	H14	C16	H15	106.503

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

using model chemistry: B3LYP/CEP-121G*

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	0.165
2	C	-0.193
3	H	0.150
4	C	-0.066
5	H	0.150
6	C	-0.066
7	H	0.165
8	C	-0.193
9	H	0.172
10	H	0.171
11	H	0.171
12	C	-0.569
13	H	0.172
14	H	0.171
15	H	0.171
16	C	-0.569

	x	y	z
x	15.322	-4.689	0.000
y	-4.689	13.067	0.000
z	0.000	0.000	6.684

<r²>	203.483
(<r²>)^1/2	14.265

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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