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	hartrees
Energy at 0K	-233.284779
Energy at 298.15K	-233.294163
Nuclear repulsion energy	214.248620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3047	60.60
2	A'	3102	3044	0.00
3	A'	3087	3030	9.51
4	A'	3087	3029	0.00
5	A'	3077	3019	4.76
6	A'	3072	3015	0.00
7	A'	2973	2918	0.00
8	A'	2973	2917	43.54
9	A'	1715	1683	0.00
10	A'	1672	1640	16.07
11	A'	1454	1427	0.00
12	A'	1446	1419	28.23
13	A'	1437	1410	0.00
14	A'	1382	1356	19.50
15	A'	1365	1339	0.00
16	A'	1322	1297	3.61
17	A'	1264	1240	0.00
18	A'	1224	1201	1.19
19	A'	1160	1138	0.00
20	A'	1074	1054	0.11
21	A'	997	979	0.00
22	A'	941	924	0.00
23	A'	931	914	52.11
24	A'	628	616	0.00
25	A'	512	502	21.76
26	A'	278	273	0.00
27	A'	189	186	0.18
28	A"	3029	2972	0.00
29	A"	3029	2972	21.18
30	A"	1435	1408	18.78
31	A"	1435	1408	0.00
32	A"	1017	998	0.00
33	A"	1015	996	0.00
34	A"	980	962	0.47
35	A"	942	925	0.00
36	A"	788	773	0.00
37	A"	684	671	61.03
38	A"	458	449	0.00
39	A"	310	305	0.01
40	A"	146	143	0.00
41	A"	135	133	0.99
42	A"	72	71	0.86

Atom	x (Å)	y (Å)	z (Å)
H1	2.441	1.283	0.000
C2	1.342	1.291	0.000
H3	1.337	-0.804	0.000
C4	0.711	0.100	0.000
H5	-1.337	0.804	0.000
C6	-0.711	-0.100	0.000
H7	-2.441	-1.283	0.000
C8	-1.342	-1.291	0.000
H9	0.390	-2.584	0.000
H10	-1.022	-3.219	0.884
H11	-1.022	-3.219	-0.884
C12	-0.711	-2.630	0.000
H13	-0.390	2.584	0.000
H14	1.022	3.219	0.884
H15	1.022	3.219	-0.884
C16	0.711	2.630	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0990	2.3612	2.0963	3.8081	3.4421	5.5159	4.5761	4.3774	5.7484	5.7484	5.0246	3.1165	2.5577	2.5577	2.1929
C2	1.0990		2.0946	1.3482	2.7228	2.4798	4.5761	3.7246	3.9902	5.1681	5.1681	4.4258	2.1624	2.1449	2.1449	1.4806
H3	2.3612	2.0946		1.0989	3.1192	2.1651	3.8081	2.7228	2.0162	3.4896	3.4896	2.7434	3.8028	4.1305	4.1305	3.4902
C4	2.0963	1.3482	1.0989		2.1651	1.4357	3.4421	2.4798	2.7029	3.8467	3.8467	3.0776	2.7177	3.2568	3.2568	2.5302
H5	3.8081	2.7228	3.1192	2.1651		1.0989	2.3612	2.0946	3.8028	4.1305	4.1305	3.4902	2.0162	3.4896	3.4896	2.7434
C6	3.4421	2.4798	2.1651	1.4357	1.0989		2.0963	1.3482	2.7177	3.2568	3.2568	2.5302	2.7029	3.8467	3.8467	3.0776
H7	5.5159	4.5761	3.8081	3.4421	2.3612	2.0963		1.0990	3.1165	2.5577	2.5577	2.1929	4.3774	5.7484	5.7484	5.0246
C8	4.5761	3.7246	2.7228	2.4798	2.0946	1.3482	1.0990		2.1624	2.1449	2.1449	1.4806	3.9902	5.1681	5.1681	4.4258
H9	4.3774	3.9902	2.0162	2.7029	3.8028	2.7177	3.1165	2.1624		1.7831	1.7831	1.1023	5.2271	5.9039	5.9039	5.2239
H10	5.7484	5.1681	3.4896	3.8467	4.1305	3.2568	2.5577	2.1449	1.7831		1.7671	1.1066	5.9039	6.7546	6.9819	6.1638
H11	5.7484	5.1681	3.4896	3.8467	4.1305	3.2568	2.5577	2.1449	1.7831	1.7671		1.1066	5.9039	6.9819	6.7546	6.1638
C12	5.0246	4.4258	2.7434	3.0776	3.4902	2.5302	2.1929	1.4806	1.1023	1.1066	1.1066		5.2239	6.1638	6.1638	5.4485
H13	3.1165	2.1624	3.8028	2.7177	2.0162	2.7029	4.3774	3.9902	5.2271	5.9039	5.9039	5.2239		1.7831	1.7831	1.1023
H14	2.5577	2.1449	4.1305	3.2568	3.4896	3.8467	5.7484	5.1681	5.9039	6.7546	6.9819	6.1638	1.7831		1.7671	1.1066
H15	2.5577	2.1449	4.1305	3.2568	3.4896	3.8467	5.7484	5.1681	5.9039	6.9819	6.7546	6.1638	1.7831	1.7671		1.1066
C16	2.1929	1.4806	3.4902	2.5302	2.7434	3.0776	5.0246	4.4258	5.2239	6.1638	6.1638	5.4485	1.1023	1.1066	1.1066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.523	H1	C2	C16	115.657
C2	C4	H3	117.367	C2	C4	C6	125.910
C2	C16	H13	112.876	C2	C16	H14	111.180
C2	C16	H15	111.180	H3	C4	C6	116.723
C4	C2	C16	126.820	C4	C6	H5	116.723
C4	C6	C8	125.910	H5	C6	C8	117.367
C6	C8	H7	117.523	C6	C8	C12	126.820
H7	C8	C12	115.657	C8	C12	H9	112.876
C8	C12	H10	111.180	C8	C12	H11	111.180
H9	C12	H10	107.657	H9	C12	H11	107.657
H10	C12	H11	105.960	H13	C16	H14	107.657
H13	C16	H15	107.657	H14	C16	H15	105.960

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

using model chemistry: LSDA/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	0.146
2	C	-0.136
3	H	0.131
4	C	-0.119
5	H	0.131
6	C	-0.119
7	H	0.146
8	C	-0.136
9	H	0.183
10	H	0.191
11	H	0.191
12	C	-0.587
13	H	0.183
14	H	0.191
15	H	0.191
16	C	-0.587

	x	y	z
x	10.957	3.858	0.000
y	3.858	15.690	0.000
z	0.000	0.000	5.407

<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/6-31G*

States and conformations

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