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	hartrees
Energy at 0K	-233.938457
Energy at 298.15K	-233.947695
HF Energy	-233.014768
Nuclear repulsion energy	213.264541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3055	58.25
2	A'	3272	3049	0.00
3	A'	3248	3025	0.00
4	A'	3243	3021	36.00
5	A'	3232	3011	8.66
6	A'	3227	3006	0.00
7	A'	3124	2910	0.00
8	A'	3124	2910	59.12
9	A'	1786	1664	0.00
10	A'	1722	1604	11.44
11	A'	1549	1443	0.00
12	A'	1546	1441	17.25
13	A'	1519	1415	0.00
14	A'	1481	1380	7.16
15	A'	1467	1366	0.00
16	A'	1418	1321	7.26
17	A'	1342	1250	0.00
18	A'	1305	1216	0.33
19	A'	1205	1123	0.00
20	A'	1122	1046	0.29
21	A'	1035	964	0.00
22	A'	956	890	21.91
23	A'	943	878	0.00
24	A'	647	603	0.00
25	A'	529	493	11.87
26	A'	280	260	0.00
27	A'	192	179	0.11
28	A"	3186	2968	37.49
29	A"	3186	2968	0.00
30	A"	1532	1427	11.52
31	A"	1532	1427	0.00
32	A"	1084	1009	0.00
33	A"	1083	1009	6.47
34	A"	997	929	0.34
35	A"	962	897	0.00
36	A"	786	732	0.00
37	A"	694	647	75.63
38	A"	446	416	0.00
39	A"	293	273	0.15
40	A"	82	77	0.00
41	A"	76	71	0.95
42	A"	37	35	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	-0.928	2.595	0.000
C2	-1.089	1.524	0.000
H3	0.967	1.219	0.000
C4	0.000	0.733	0.000
H5	-0.967	-1.219	0.000
C6	0.000	-0.733	0.000
H7	0.928	-2.595	0.000
C8	1.089	-1.524	0.000
H9	2.654	-0.024	0.000
H10	3.041	-1.501	0.877
H11	3.041	-1.501	-0.877
C12	2.531	-1.103	0.000
H13	-2.654	0.024	0.000
H14	-3.041	1.501	0.877
H15	-3.041	1.501	-0.877
C16	-2.531	1.103	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0838	2.3424	2.0811	3.8146	3.4554	5.5130	4.5865	4.4380	5.7713	5.7713	5.0638	3.0972	2.5359	2.5359	2.1898
C2	1.0838		2.0782	1.3457	2.7453	2.5056	4.5865	3.7455	4.0505	5.1938	5.1938	4.4721	2.1680	2.1404	2.1404	1.5019
H3	2.3424	2.0782		1.0821	3.1116	2.1782	3.8146	2.7453	2.0957	3.5314	3.5314	2.7993	3.8134	4.1126	4.1126	3.4995
C4	2.0811	1.3457	1.0821		2.1782	1.4659	3.4554	2.5056	2.7601	3.8741	3.8741	3.1264	2.7475	3.2570	3.2570	2.5576
H5	3.8146	2.7453	3.1116	2.1782		1.0821	2.3424	2.0782	3.8134	4.1126	4.1126	3.4995	2.0957	3.5314	3.5314	2.7993
C6	3.4554	2.5056	2.1782	1.4659	1.0821		2.0811	1.3457	2.7475	3.2570	3.2570	2.5576	2.7601	3.8741	3.8741	3.1264
H7	5.5130	4.5865	3.8146	3.4554	2.3424	2.0811		1.0838	3.0972	2.5359	2.5359	2.1898	4.4381	5.7714	5.7714	5.0639
C8	4.5865	3.7455	2.7453	2.5056	2.0782	1.3457	1.0838		2.1680	2.1404	2.1404	1.5019	4.0505	5.1938	5.1938	4.4721
H9	4.4380	4.0505	2.0957	2.7601	3.8134	2.7475	3.0972	2.1680		1.7611	1.7611	1.0862	5.3090	5.9610	5.9610	5.3060
H10	5.7713	5.1938	3.5314	3.8741	4.1126	3.2570	2.5359	2.1404	1.7611		1.7540	1.0901	5.9610	6.7830	7.0061	6.2125
H11	5.7713	5.1938	3.5314	3.8741	4.1126	3.2570	2.5359	2.1404	1.7611	1.7540		1.0901	5.9610	7.0061	6.7830	6.2125
C12	5.0638	4.4721	2.7993	3.1264	3.4995	2.5576	2.1898	1.5019	1.0862	1.0901	1.0901		5.3061	6.2125	6.2125	5.5211
H13	3.0972	2.1680	3.8134	2.7475	2.0957	2.7601	4.4381	4.0505	5.3090	5.9610	5.9610	5.3061		1.7611	1.7611	1.0862
H14	2.5359	2.1404	4.1126	3.2570	3.5314	3.8741	5.7714	5.1938	5.9610	6.7830	7.0061	6.2125	1.7611		1.7540	1.0901
H15	2.5359	2.1404	4.1126	3.2570	3.5314	3.8741	5.7714	5.1938	5.9610	7.0061	6.7830	6.2125	1.7611	1.7540		1.0901
C16	2.1898	1.5019	3.4995	2.5576	2.7993	3.1264	5.0639	4.4721	5.3060	6.2125	6.2125	5.5211	1.0862	1.0901	1.0901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.467	H1	C2	C16	114.787
C2	C4	H3	117.329	C2	C4	C6	125.983
C2	C16	H13	112.809	C2	C16	H14	110.316
C2	C16	H15	110.316	H3	C4	C6	116.687
C4	C2	C16	127.746	C4	C6	H5	116.687
C4	C6	C8	125.983	H5	C6	C8	117.329
C6	C8	H7	117.468	C6	C8	C12	127.745
H7	C8	C12	114.787	C8	C12	H9	112.809
C8	C12	H10	110.316	C8	C12	H11	110.316
H9	C12	H10	108.037	H9	C12	H11	108.037
H10	C12	H11	107.124	H13	C16	H14	108.037
H13	C16	H15	108.037	H14	C16	H15	107.124

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

using model chemistry: MP3=FULL/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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All results from a given calculation for C6H10 (2,4-Hexadiene, (Z,Z)-)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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