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	hartrees
Energy at 0K	-233.307175
Energy at 298.15K	-233.316517
Nuclear repulsion energy	214.133278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3056	51.95
2	A'	3099	3052	0.00
3	A'	3084	3038	8.83
4	A'	3082	3036	0.00
5	A'	3070	3024	5.80
6	A'	3067	3021	0.00
7	A'	2966	2921	0.00
8	A'	2966	2921	47.46
9	A'	1699	1673	0.00
10	A'	1654	1629	20.53
11	A'	1435	1413	0.00
12	A'	1418	1396	38.11
13	A'	1412	1391	0.00
14	A'	1359	1339	25.34
15	A'	1341	1320	0.00
16	A'	1304	1284	3.87
17	A'	1248	1229	0.00
18	A'	1208	1190	0.77
19	A'	1146	1129	0.00
20	A'	1064	1048	1.19
21	A'	988	973	0.00
22	A'	935	920	0.00
23	A'	921	907	57.66
24	A'	626	616	0.00
25	A'	510	503	21.93
26	A'	274	270	0.00
27	A'	184	182	0.15
28	A"	3025	2980	0.00
29	A"	3025	2980	14.79
30	A"	1408	1387	21.56
31	A"	1408	1386	0.00
32	A"	1002	987	0.00
33	A"	1001	986	1.03
34	A"	972	957	1.09
35	A"	940	926	0.00
36	A"	779	767	0.00
37	A"	678	668	76.92
38	A"	458	451	0.00
39	A"	309	305	0.09
40	A"	136	134	0.00
41	A"	129	127	1.29
42	A"	71	70	1.41

Atom	x (Å)	y (Å)	z (Å)
H1	-1.569	-2.269	0.000
C2	-0.591	-1.768	0.000
H3	-1.559	0.089	0.000
C4	-0.584	-0.418	0.000
H5	1.559	-0.089	0.000
C6	0.584	0.418	0.000
H7	1.569	2.269	0.000
C8	0.591	1.768	0.000
H9	-1.545	2.110	0.000
H10	-0.587	3.326	0.883
H11	-0.587	3.326	-0.883
C12	-0.591	2.661	0.000
H13	1.545	-2.110	0.000
H14	0.587	-3.326	0.883
H15	0.587	-3.326	-0.883
C16	0.591	-2.661	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0990	2.3584	2.0969	3.8125	3.4434	5.5177	4.5789	4.3797	5.7495	5.7495	5.0261	3.1186	2.5583	2.5583	2.1951
C2	1.0990		2.0946	1.3503	2.7276	2.4820	4.5789	3.7289	3.9946	5.1709	5.1709	4.4291	2.1635	2.1434	2.1434	1.4807
H3	2.3584	2.0946		1.0988	3.1225	2.1678	3.8125	2.7276	2.0213	3.4936	3.4936	2.7477	3.8045	4.1291	4.1291	3.4904
C4	2.0969	1.3503	1.0988		2.1678	1.4364	3.4434	2.4820	2.7051	3.8473	3.8473	3.0788	2.7201	3.2572	3.2572	2.5318
H5	3.8125	2.7276	3.1225	2.1678		1.0988	2.3584	2.0946	3.8045	4.1291	4.1291	3.4904	2.0213	3.4936	3.4936	2.7477
C6	3.4434	2.4820	2.1678	1.4364	1.0988		2.0969	1.3503	2.7201	3.2572	3.2572	2.5318	2.7051	3.8473	3.8473	3.0788
H7	5.5177	4.5789	3.8125	3.4434	2.3584	2.0969		1.0990	3.1186	2.5583	2.5583	2.1951	4.3797	5.7495	5.7495	5.0261
C8	4.5789	3.7289	2.7276	2.4820	2.0946	1.3503	1.0990		2.1635	2.1434	2.1434	1.4807	3.9946	5.1709	5.1709	4.4291
H9	4.3797	3.9946	2.0213	2.7051	3.8045	2.7201	3.1186	2.1635		1.7828	1.7828	1.1019	5.2317	5.9064	5.9064	5.2277
H10	5.7495	5.1709	3.4936	3.8473	4.1291	3.2572	2.5583	2.1434	1.7828		1.7666	1.1061	5.9064	6.7556	6.9828	6.1655
H11	5.7495	5.1709	3.4936	3.8473	4.1291	3.2572	2.5583	2.1434	1.7828	1.7666		1.1061	5.9064	6.9828	6.7556	6.1655
C12	5.0261	4.4291	2.7477	3.0788	3.4904	2.5318	2.1951	1.4807	1.1019	1.1061	1.1061		5.2277	6.1655	6.1655	5.4512
H13	3.1186	2.1635	3.8045	2.7201	2.0213	2.7051	4.3797	3.9946	5.2317	5.9064	5.9064	5.2277		1.7828	1.7828	1.1019
H14	2.5583	2.1434	4.1291	3.2572	3.4936	3.8473	5.7495	5.1709	5.9064	6.7556	6.9828	6.1655	1.7828		1.7666	1.1061
H15	2.5583	2.1434	4.1291	3.2572	3.4936	3.8473	5.7495	5.1709	5.9064	6.9828	6.7556	6.1655	1.7828	1.7666		1.1061
C16	2.1951	1.4807	3.4904	2.5318	2.7477	3.0788	5.0261	4.4291	5.2277	6.1655	6.1655	5.4512	1.1019	1.1061	1.1061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.397	H1	C2	C16	115.828
C2	C4	H3	117.205	C2	C4	C6	125.885
C2	C16	H13	112.976	C2	C16	H14	111.079
C2	C16	H15	111.079	H3	C4	C6	116.910
C4	C2	C16	126.775	C4	C6	H5	116.910
C4	C6	C8	125.885	H5	C6	C8	117.205
C6	C8	H7	117.397	C6	C8	C12	126.775
H7	C8	C12	115.828	C8	C12	H9	112.976
C8	C12	H10	111.079	C8	C12	H11	111.079
H9	C12	H10	107.694	H9	C12	H11	107.694
H10	C12	H11	105.989	H13	C16	H14	107.694
H13	C16	H15	107.694	H14	C16	H15	105.989

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

using model chemistry: LSDA/6-31+G**

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	0.152
2	C	-0.036
3	H	0.124
4	C	-0.046
5	H	0.124
6	C	-0.046
7	H	0.152
8	C	-0.036
9	H	0.175
10	H	0.199
11	H	0.199
12	C	-0.766
13	H	0.175
14	H	0.199
15	H	0.199
16	C	-0.766

	x	y	z
x	9.930	0.282	0.000
y	0.282	19.570	0.000
z	0.000	0.000	7.776

<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/6-31+G**

States and conformations

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