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	hartrees
Energy at 0K	-39.867964
Energy at 298.15K	-39.877327
Nuclear repulsion energy	114.934680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3063	91.18
2	A'	3164	3056	0.00
3	A'	3144	3036	0.00
4	A'	3137	3029	50.42
5	A'	3125	3018	3.44
6	A'	3119	3012	0.00
7	A'	3031	2927	0.00
8	A'	3031	2927	90.40
9	A'	1722	1663	0.00
10	A'	1671	1613	12.03
11	A'	1492	1441	0.00
12	A'	1489	1438	24.06
13	A'	1458	1408	0.00
14	A'	1422	1373	7.65
15	A'	1408	1360	0.00
16	A'	1352	1306	11.31
17	A'	1287	1243	0.00
18	A'	1248	1205	0.80
19	A'	1167	1127	0.00
20	A'	1078	1041	0.38
21	A'	1002	967	0.00
22	A'	919	888	38.31
23	A'	913	882	0.00
24	A'	625	604	0.00
25	A'	507	489	18.66
26	A'	271	261	0.00
27	A'	189	183	0.36
28	A"	3075	2969	79.23
29	A"	3075	2969	0.03
30	A"	1485	1434	18.82
31	A"	1485	1434	0.00
32	A"	1046	1010	4.37
33	A"	1046	1010	0.01
34	A"	1024	989	2.67
35	A"	992	958	0.00
36	A"	823	795	0.00
37	A"	721	696	112.94
38	A"	447	431	0.00
39	A"	316	305	0.03
40	A"	124	120	0.00
41	A"	117	113	0.89
42	A"	72	69	0.74

Atom	x (Å)	y (Å)	z (Å)
H1	0.944	-2.628	0.000
C2	1.111	-1.543	0.000
H3	-0.976	-1.234	0.000
C4	-0.000	-0.738	0.000
H5	0.976	1.234	0.000
C6	0.000	0.738	0.000
H7	-0.944	2.628	0.000
C8	-1.111	1.543	0.000
H9	-2.689	0.015	0.000
H10	-3.093	1.511	0.888
H11	-3.093	1.511	-0.888
C12	-2.569	1.108	0.000
H13	2.689	-0.015	0.000
H14	3.093	-1.511	0.888
H15	3.093	-1.511	-0.888
C16	2.569	-1.108	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0980	2.3730	2.1134	3.8625	3.4958	5.5856	4.6502	4.4929	5.8498	5.8498	5.1284	3.1430	2.5802	2.5802	2.2252
C2	1.0980		2.1097	1.3722	2.7804	2.5368	4.6502	3.8028	4.1070	5.2715	5.2715	4.5352	2.1973	2.1725	2.1725	1.5215
H3	2.3730	2.1097		1.0952	3.1468	2.1999	3.8625	2.7804	2.1199	3.5782	3.5782	2.8323	3.8629	4.1744	4.1744	3.5472
C4	2.1134	1.3722	1.0952		2.1999	1.4750	3.4958	2.5368	2.7925	3.9257	3.9257	3.1630	2.7847	3.3098	3.3098	2.5954
H5	3.8625	2.7804	3.1468	2.1999		1.0952	2.3730	2.1097	3.8629	4.1744	4.1744	3.5472	2.1198	3.5782	3.5782	2.8323
C6	3.4958	2.5368	2.1999	1.4750	1.0952		2.1134	1.3722	2.7847	3.3098	3.3098	2.5954	2.7925	3.9257	3.9257	3.1630
H7	5.5856	4.6502	3.8625	3.4958	2.3730	2.1134		1.0980	3.1430	2.5802	2.5802	2.2252	4.4929	5.8498	5.8498	5.1284
C8	4.6502	3.8028	2.7804	2.5368	2.1097	1.3722	1.0980		2.1973	2.1725	2.1725	1.5215	4.1069	5.2715	5.2715	4.5352
H9	4.4929	4.1070	2.1199	2.7925	3.8629	2.7847	3.1430	2.1973		1.7858	1.7858	1.1001	5.3786	6.0460	6.0460	5.3766
H10	5.8498	5.2715	3.5782	3.9257	4.1744	3.3098	2.5802	2.1725	1.7858		1.7752	1.1069	6.0460	6.8851	7.1103	6.3013
H11	5.8498	5.2715	3.5782	3.9257	4.1744	3.3098	2.5802	2.1725	1.7858	1.7752		1.1069	6.0460	7.1103	6.8851	6.3013
C12	5.1284	4.5352	2.8323	3.1630	3.5472	2.5954	2.2252	1.5215	1.1001	1.1069	1.1069		5.3766	6.3013	6.3013	5.5952
H13	3.1430	2.1973	3.8629	2.7847	2.1198	2.7925	4.4929	4.1069	5.3786	6.0460	6.0460	5.3766		1.7858	1.7858	1.1001
H14	2.5802	2.1725	4.1744	3.3098	3.5782	3.9257	5.8498	5.2715	6.0460	6.8851	7.1103	6.3013	1.7858		1.7752	1.1069
H15	2.5802	2.1725	4.1744	3.3098	3.5782	3.9257	5.8498	5.2715	6.0460	7.1103	6.8851	6.3013	1.7858	1.7752		1.1069
C16	2.2252	1.5215	3.5472	2.5954	2.8323	3.1630	5.1284	4.5352	5.3766	6.3013	6.3013	5.5952	1.1001	1.1069	1.1069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.216	H1	C2	C16	115.355
C2	C4	H3	117.086	C2	C4	C6	125.955
C2	C16	H13	112.905	C2	C16	H14	110.501
C2	C16	H15	110.501	H3	C4	C6	116.958
C4	C2	C16	127.428	C4	C6	H5	116.958
C4	C6	C8	125.955	H5	C6	C8	117.087
C6	C8	H7	117.216	C6	C8	C12	127.429
H7	C8	C12	115.355	C8	C12	H9	112.905
C8	C12	H10	110.501	C8	C12	H11	110.501
H9	C12	H10	108.032	H9	C12	H11	108.032
H10	C12	H11	106.628	H13	C16	H14	108.031
H13	C16	H15	108.031	H14	C16	H15	106.628

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

using model chemistry: B3LYP/CEP-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	0.255
2	C	-0.501
3	H	0.294
4	C	-0.127
5	H	0.294
6	C	-0.127
7	H	0.255
8	C	-0.501
9	H	0.178
10	H	0.148
11	H	0.148
12	C	-0.394
13	H	0.178
14	H	0.148
15	H	0.148
16	C	-0.394

	x	y	z
x	14.655	-4.727	0.000
y	-4.727	12.060	0.000
z	0.000	0.000	5.803

<r²>	204.269
(<r²>)^1/2	14.292

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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