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	hartrees
Energy at 0K	-234.641979
Energy at 298.15K	-234.651437
Nuclear repulsion energy	212.802312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3052	71.23
2	A'	3169	3045	0.00
3	A'	3150	3027	0.00
4	A'	3146	3023	34.63
5	A'	3134	3011	7.14
6	A'	3129	3006	0.00
7	A'	3029	2910	0.02
8	A'	3029	2910	71.23
9	A'	1732	1664	0.00
10	A'	1685	1619	12.53
11	A'	1505	1446	0.00
12	A'	1502	1443	16.33
13	A'	1479	1421	0.00
14	A'	1436	1379	5.70
15	A'	1423	1367	0.00
16	A'	1382	1328	10.59
17	A'	1311	1259	0.00
18	A'	1276	1226	0.39
19	A'	1178	1132	0.00
20	A'	1092	1049	0.83
21	A'	1014	975	0.00
22	A'	932	896	34.39
23	A'	920	883	0.00
24	A'	640	615	0.00
25	A'	526	505	16.53
26	A'	273	262	0.00
27	A'	186	178	0.19
28	A"	3072	2952	47.55
29	A"	3072	2952	0.84
30	A"	1494	1435	0.00
31	A"	1494	1435	10.57
32	A"	1062	1020	0.00
33	A"	1060	1018	0.72
34	A"	1022	982	0.45
35	A"	986	947	0.00
36	A"	813	781	0.00
37	A"	709	681	49.42
38	A"	469	450	0.00
39	A"	318	306	0.01
40	A"	131	126	0.00
41	A"	122	118	0.54
42	A"	66	64	0.49

Atom	x (Å)	y (Å)	z (Å)
H1	0.902	-2.607	0.000
C2	1.081	-1.532	0.000
H3	-0.973	-1.214	0.000
C4	0.000	-0.728	0.000
H5	0.973	1.214	0.000
C6	0.000	0.728	0.000
H7	-0.902	2.607	0.000
C8	-1.081	1.532	0.000
H9	-2.675	0.051	0.000
H10	-3.043	1.542	0.879
H11	-3.043	1.542	-0.879
C12	-2.528	1.133	0.000
H13	2.675	-0.051	0.000
H14	3.043	-1.542	0.879
H15	3.043	-1.542	-0.879
C16	2.528	-1.133	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0897	2.3358	2.0840	3.8213	3.4543	5.5165	4.5888	4.4562	5.7916	5.7916	5.0739	3.1108	2.5482	2.5482	2.1946
C2	1.0897		2.0785	1.3469	2.7478	2.5048	4.5888	3.7493	4.0758	5.2177	5.2177	4.4856	2.1762	2.1504	2.1504	1.5010
H3	2.3358	2.0785		1.0880	3.1119	2.1720	3.8213	2.7478	2.1204	3.5565	3.5565	2.8148	3.8294	4.1247	4.1247	3.5020
C4	2.0840	1.3469	1.0880		2.1720	1.4557	3.4543	2.5048	2.7863	3.8967	3.8967	3.1387	2.7595	3.2704	3.2704	2.5599
H5	3.8213	2.7478	3.1119	2.1720		1.0880	2.3358	2.0785	3.8294	4.1247	4.1247	3.5020	2.1204	3.5565	3.5565	2.8148
C6	3.4543	2.5048	2.1720	1.4557	1.0880		2.0840	1.3469	2.7595	3.2704	3.2704	2.5599	2.7863	3.8966	3.8966	3.1387
H7	5.5165	4.5888	3.8213	3.4543	2.3358	2.0840		1.0897	3.1108	2.5482	2.5482	2.1946	4.4562	5.7916	5.7916	5.0739
C8	4.5888	3.7493	2.7478	2.5048	2.0785	1.3469	1.0897		2.1762	2.1504	2.1504	1.5010	4.0758	5.2177	5.2177	4.4856
H9	4.4562	4.0758	2.1204	2.7863	3.8294	2.7595	3.1108	2.1762		1.7689	1.7689	1.0919	5.3514	6.0008	6.0008	5.3359
H10	5.7916	5.2177	3.5565	3.8967	4.1247	3.2704	2.5482	2.1504	1.7689		1.7573	1.0977	6.0008	6.8229	7.0456	6.2418
H11	5.7916	5.2177	3.5565	3.8967	4.1247	3.2704	2.5482	2.1504	1.7689	1.7573		1.0977	6.0008	7.0456	6.8229	6.2418
C12	5.0739	4.4856	2.8148	3.1387	3.5020	2.5599	2.1946	1.5010	1.0919	1.0977	1.0977		5.3359	6.2418	6.2418	5.5398
H13	3.1108	2.1762	3.8294	2.7595	2.1204	2.7863	4.4562	4.0758	5.3514	6.0008	6.0008	5.3359		1.7689	1.7689	1.0919
H14	2.5482	2.1504	4.1247	3.2704	3.5565	3.8966	5.7916	5.2177	6.0008	6.8229	7.0456	6.2418	1.7689		1.7573	1.0977
H15	2.5482	2.1504	4.1247	3.2704	3.5565	3.8966	5.7916	5.2177	6.0008	7.0456	6.8229	6.2418	1.7689	1.7573		1.0977
C16	2.1946	1.5010	3.5020	2.5599	2.8148	3.1387	5.0739	4.4856	5.3359	6.2418	6.2418	5.5398	1.0919	1.0977	1.0977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.198	H1	C2	C16	114.867
C2	C4	H3	116.817	C2	C4	C6	126.651
C2	C16	H13	113.183	C2	C16	H14	110.727
C2	C16	H15	110.727	H3	C4	C6	116.532
C4	C2	C16	127.935	C4	C6	H5	116.532
C4	C6	C8	126.651	H5	C6	C8	116.817
C6	C8	H7	117.198	C6	C8	C12	127.935
H7	C8	C12	114.867	C8	C12	H9	113.183
C8	C12	H10	110.727	C8	C12	H11	110.727
H9	C12	H10	107.780	H9	C12	H11	107.780
H10	C12	H11	106.347	H13	C16	H14	107.780
H13	C16	H15	107.780	H14	C16	H15	106.347

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

using model chemistry: B3LYP/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	0.081
2	C	-0.084
3	H	0.071
4	C	-0.065
5	H	0.071
6	C	-0.065
7	H	0.081
8	C	-0.084
9	H	0.112
10	H	0.117
11	H	0.117
12	C	-0.350
13	H	0.112
14	H	0.117
15	H	0.117
16	C	-0.350

	x	y	z
x	14.052	-4.330	0.000
y	-4.330	11.980	0.000
z	0.000	0.000	5.398

<r²>	247.652
(<r²>)^1/2	15.737

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

using model chemistry: B3LYP/6-31G**

States and conformations

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