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	hartrees
Energy at 0K	-234.438349
Energy at 298.15K	-234.447734
Nuclear repulsion energy	210.846214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3072	108.02
2	A'	3086	3063	0.00
3	A'	3069	3046	0.00
4	A'	3064	3041	43.78
5	A'	3053	3029	3.19
6	A'	3046	3023	0.00
7	A'	2946	2924	0.07
8	A'	2946	2923	94.63
9	A'	1660	1647	0.00
10	A'	1621	1608	11.26
11	A'	1498	1487	0.00
12	A'	1495	1484	19.86
13	A'	1465	1453	0.00
14	A'	1427	1416	8.59
15	A'	1421	1410	0.00
16	A'	1389	1379	6.20
17	A'	1309	1299	0.00
18	A'	1276	1267	0.85
19	A'	1166	1158	0.00
20	A'	1082	1074	3.19
21	A'	1010	1003	0.00
22	A'	917	910	36.34
23	A'	895	888	0.00
24	A'	638	634	0.00
25	A'	528	524	15.04
26	A'	270	268	0.00
27	A'	184	183	0.19
28	A"	2985	2963	63.80
29	A"	2985	2963	1.45
30	A"	1490	1479	0.00
31	A"	1490	1479	14.03
32	A"	1058	1050	0.00
33	A"	1058	1050	0.05
34	A"	1001	994	0.65
35	A"	968	960	0.00
36	A"	801	795	0.00
37	A"	703	697	61.12
38	A"	459	455	0.00
39	A"	312	309	0.02
40	A"	123	122	0.00
41	A"	116	115	0.57
42	A"	69	68	0.63

Atom	x (Å)	y (Å)	z (Å)
H1	0.916	-2.631	0.000
C2	1.093	-1.547	0.000
H3	-0.982	-1.219	0.000
C4	0.000	-0.731	0.000
H5	0.982	1.219	0.000
C6	0.000	0.731	0.000
H7	-0.916	2.631	0.000
C8	-1.093	1.547	0.000
H9	-2.699	0.053	0.000
H10	-3.075	1.554	0.886
H11	-3.075	1.554	-0.886
C12	-2.552	1.144	0.000
H13	2.699	-0.053	0.000
H14	3.075	-1.554	0.886
H15	3.075	-1.554	-0.886
C16	2.552	-1.144	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0980	2.3654	2.1089	3.8502	3.4844	5.5714	4.6360	4.5025	5.8502	5.8502	5.1263	3.1344	2.5703	2.5703	2.2111
C2	1.0980		2.1009	1.3643	2.7683	2.5271	4.6360	3.7890	4.1163	5.2704	5.2704	4.5315	2.1935	2.1708	2.1708	1.5140
H3	2.3654	2.1009		1.0963	3.1303	2.1832	3.8502	2.7683	2.1371	3.5854	3.5854	2.8372	3.8612	4.1661	4.1661	3.5352
C4	2.1089	1.3643	1.0963		2.1832	1.4622	3.4844	2.5271	2.8108	3.9323	3.9323	3.1672	2.7830	3.3042	3.3042	2.5857
H5	3.8502	2.7683	3.1303	2.1832		1.0963	2.3654	2.1009	3.8612	4.1661	4.1661	3.5352	2.1371	3.5854	3.5854	2.8372
C6	3.4844	2.5271	2.1832	1.4622	1.0963		2.1090	1.3643	2.7830	3.3042	3.3042	2.5857	2.8108	3.9323	3.9323	3.1672
H7	5.5714	4.6360	3.8502	3.4844	2.3654	2.1090		1.0980	3.1344	2.5703	2.5703	2.2111	4.5025	5.8502	5.8502	5.1263
C8	4.6360	3.7890	2.7683	2.5271	2.1009	1.3643	1.0980		2.1935	2.1708	2.1708	1.5140	4.1163	5.2704	5.2704	4.5315
H9	4.5025	4.1163	2.1371	2.8108	3.8612	2.7830	3.1344	2.1935		1.7829	1.7829	1.1007	5.3994	6.0589	6.0589	5.3864
H10	5.8502	5.2704	3.5854	3.9323	4.1661	3.3042	2.5703	2.1708	1.7829		1.7718	1.1072	6.0589	6.8909	7.1150	6.3035
H11	5.8502	5.2704	3.5854	3.9323	4.1661	3.3042	2.5703	2.1708	1.7829	1.7718		1.1072	6.0589	7.1150	6.8909	6.3035
C12	5.1263	4.5315	2.8372	3.1672	3.5352	2.5857	2.2111	1.5140	1.1007	1.1072	1.1072		5.3864	6.3035	6.3035	5.5943
H13	3.1344	2.1935	3.8612	2.7830	2.1371	2.8108	4.5025	4.1163	5.3994	6.0589	6.0589	5.3864		1.7829	1.7829	1.1007
H14	2.5703	2.1708	4.1661	3.3042	3.5854	3.9323	5.8502	5.2704	6.0589	6.8909	7.1150	6.3035	1.7829		1.7718	1.1072
H15	2.5703	2.1708	4.1661	3.3042	3.5854	3.9323	5.8502	5.2704	6.0589	7.1150	6.8909	6.3035	1.7829	1.7718		1.1072
C16	2.2111	1.5140	3.5352	2.5857	2.8372	3.1672	5.1263	4.5315	5.3864	6.3035	6.3035	5.5943	1.1007	1.1072	1.1072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.448	H1	C2	C16	114.742
C2	C4	H3	116.843	C2	C4	C6	126.743
C2	C16	H13	113.106	C2	C16	H14	110.873
C2	C16	H15	110.873	H3	C4	C6	116.414
C4	C2	C16	127.810	C4	C6	H5	116.414
C4	C6	C8	126.743	H5	C6	C8	116.843
C6	C8	H7	117.448	C6	C8	C12	127.810
H7	C8	C12	114.742	C8	C12	H9	113.107
C8	C12	H10	110.872	C8	C12	H11	110.872
H9	C12	H10	107.703	H9	C12	H11	107.703
H10	C12	H11	106.276	H13	C16	H14	107.702
H13	C16	H15	107.702	H14	C16	H15	106.276

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

using model chemistry: BLYP/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	0.089
2	C	-0.083
3	H	0.085
4	C	-0.075
5	H	0.085
6	C	-0.075
7	H	0.089
8	C	-0.083
9	H	0.132
10	H	0.133
11	H	0.133
12	C	-0.414
13	H	0.132
14	H	0.133
15	H	0.133
16	C	-0.414

<r²>	252.190
(<r²>)^1/2	15.880

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

using model chemistry: BLYP/6-31G

States and conformations

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