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	hartrees
Energy at 0K	-232.020935
Energy at 298.15K	-232.030460
Nuclear repulsion energy	214.323286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3049	44.33
2	A'	3098	3043	0.00
3	A'	3082	3027	5.24
4	A'	3081	3025	0.00
5	A'	3069	3014	4.97
6	A'	3065	3009	0.00
7	A'	2970	2916	0.00
8	A'	2970	2916	29.27
9	A'	1693	1663	0.00
10	A'	1659	1629	10.34
11	A'	1488	1461	0.00
12	A'	1485	1458	35.20
13	A'	1453	1427	0.00
14	A'	1406	1380	36.56
15	A'	1396	1371	0.00
16	A'	1369	1344	2.35
17	A'	1295	1272	0.00
18	A'	1261	1238	3.47
19	A'	1173	1152	0.00
20	A'	1086	1067	2.20
21	A'	1015	997	0.00
22	A'	940	923	56.36
23	A'	930	913	0.00
24	A'	651	639	0.00
25	A'	537	527	23.33
26	A'	291	285	0.00
27	A'	199	195	0.25
28	A"	3022	2968	0.00
29	A"	3022	2968	17.26
30	A"	1482	1455	25.99
31	A"	1482	1455	0.00
32	A"	1050	1031	0.00
33	A"	1049	1030	0.94
34	A"	993	975	0.95
35	A"	963	945	0.00
36	A"	793	779	0.00
37	A"	694	681	96.21
38	A"	468	460	0.00
39	A"	308	302	0.01
40	A"	144	142	0.00
41	A"	141	138	0.97
42	A"	70	69	1.16

Atom	x (Å)	y (Å)	z (Å)
H1	-0.291	-2.747	0.000
C2	0.317	-1.833	0.000
H3	-1.416	-0.652	0.000
C4	-0.317	-0.646	0.000
H5	1.416	0.652	0.000
C6	0.317	0.646	0.000
H7	0.291	2.747	0.000
C8	-0.317	1.833	0.000
H9	-2.348	1.092	0.000
H10	-2.106	2.625	0.889
H11	-2.106	2.625	-0.889
C12	-1.790	2.044	0.000
H13	2.348	-1.092	0.000
H14	2.106	-2.625	0.889
H15	2.106	-2.625	-0.889
C16	1.790	-2.044	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0984	2.3777	2.1018	3.8041	3.4474	5.5256	4.5804	4.3559	5.7394	5.7394	5.0201	3.1154	2.5590	2.5590	2.1973
C2	1.0984		2.0967	1.3461	2.7172	2.4788	4.5804	3.7204	3.9573	5.1506	5.1506	4.4124	2.1618	2.1481	2.1481	1.4881
H3	2.3777	2.0967		1.0983	3.1173	2.1652	3.8041	2.7172	1.9782	3.4647	3.4647	2.7218	3.7893	4.1324	4.1324	3.4948
C4	2.1018	1.3461	1.0983		2.1652	1.4391	3.4474	2.4788	2.6730	3.8318	3.8318	3.0664	2.7025	3.2519	3.2519	2.5290
H5	3.8041	2.7172	3.1173	2.1652		1.0983	2.3777	2.0967	3.7893	4.1324	4.1324	3.4948	1.9782	3.4647	3.4647	2.7218
C6	3.4474	2.4788	2.1652	1.4391	1.0983		2.1018	1.3461	2.7025	3.2519	3.2519	2.5290	2.6730	3.8318	3.8318	3.0664
H7	5.5256	4.5804	3.8041	3.4474	2.3777	2.1018		1.0984	3.1154	2.5590	2.5590	2.1973	4.3559	5.7394	5.7394	5.0201
C8	4.5804	3.7204	2.7172	2.4788	2.0967	1.3461	1.0984		2.1618	2.1481	2.1481	1.4881	3.9573	5.1506	5.1506	4.4124
H9	4.3559	3.9573	1.9782	2.6730	3.7893	2.7025	3.1154	2.1618		1.7880	1.7880	1.1028	5.1794	5.8684	5.8684	5.1923
H10	5.7394	5.1506	3.4647	3.8318	4.1324	3.2519	2.5590	2.1481	1.7880		1.7773	1.1075	5.8684	6.7295	6.9602	6.1448
H11	5.7394	5.1506	3.4647	3.8318	4.1324	3.2519	2.5590	2.1481	1.7880	1.7773		1.1075	5.8684	6.9602	6.7295	6.1448
C12	5.0201	4.4124	2.7218	3.0664	3.4948	2.5290	2.1973	1.4881	1.1028	1.1075	1.1075		5.1923	6.1448	6.1448	5.4338
H13	3.1154	2.1618	3.7893	2.7025	1.9782	2.6730	4.3559	3.9573	5.1794	5.8684	5.8684	5.1923		1.7880	1.7880	1.1028
H14	2.5590	2.1481	4.1324	3.2519	3.4647	3.8318	5.7394	5.1506	5.8684	6.7295	6.9602	6.1448	1.7880		1.7773	1.1075
H15	2.5590	2.1481	4.1324	3.2519	3.4647	3.8318	5.7394	5.1506	5.8684	6.9602	6.7295	6.1448	1.7880	1.7773		1.1075
C16	2.1973	1.4881	3.4948	2.5290	2.7218	3.0664	5.0201	4.4124	5.1923	6.1448	6.1448	5.4338	1.1028	1.1075	1.1075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	118.240	H1	C2	C16	115.499
C2	C4	H3	117.785	C2	C4	C6	125.709
C2	C16	H13	112.246	C2	C16	H14	110.848
C2	C16	H15	110.848	H3	C4	C6	116.506
C4	C2	C16	126.261	C4	C6	H5	116.506
C4	C6	C8	125.709	H5	C6	C8	117.785
C6	C8	H7	118.240	C6	C8	C12	126.261
H7	C8	C12	115.499	C8	C12	H9	112.246
C8	C12	H10	110.848	C8	C12	H11	110.848
H9	C12	H10	107.982	H9	C12	H11	107.982
H10	C12	H11	106.714	H13	C16	H14	107.982
H13	C16	H15	107.982	H14	C16	H15	106.714

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

using model chemistry: LSDA/3-21G*

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	0.200
2	C	-0.182
3	H	0.194
4	C	-0.208
5	H	0.194
6	C	-0.208
7	H	0.200
8	C	-0.182
9	H	0.222
10	H	0.232
11	H	0.232
12	C	-0.690
13	H	0.222
14	H	0.232
15	H	0.232
16	C	-0.690

	x	y	z
x	9.958	-3.533	0.000
y	-3.533	15.168	0.000
z	0.000	0.000	4.720

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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