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	hartrees
Energy at 0K	-234.607782
Energy at 298.15K	-234.617227
Nuclear repulsion energy	213.716182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3046	72.17
2	A'	3183	3038	0.00
3	A'	3165	3020	0.00
4	A'	3160	3016	42.50
5	A'	3148	3005	5.16
6	A'	3142	2999	0.00
7	A'	3046	2907	0.01
8	A'	3046	2907	72.91
9	A'	1749	1669	0.00
10	A'	1698	1621	13.91
11	A'	1512	1443	0.00
12	A'	1507	1439	28.14
13	A'	1486	1418	0.00
14	A'	1439	1374	12.44
15	A'	1425	1360	0.00
16	A'	1386	1323	6.15
17	A'	1317	1257	0.00
18	A'	1281	1223	0.70
19	A'	1187	1132	0.00
20	A'	1100	1050	0.32
21	A'	1020	974	0.00
22	A'	942	899	38.31
23	A'	933	891	0.00
24	A'	643	614	0.00
25	A'	526	502	17.65
26	A'	272	260	0.00
27	A'	185	176	0.21
28	A"	3092	2951	47.19
29	A"	3092	2951	0.45
30	A"	1502	1433	0.00
31	A"	1501	1433	18.62
32	A"	1065	1017	0.00
33	A"	1064	1015	1.67
34	A"	1019	973	0.69
35	A"	985	941	0.00
36	A"	811	774	0.00
37	A"	705	673	77.02
38	A"	472	451	0.00
39	A"	318	304	0.06
40	A"	123	117	0.00
41	A"	114	109	0.61
42	A"	63	60	0.63

Atom	x (Å)	y (Å)	z (Å)
H1	0.898	-2.597	0.000
C2	1.077	-1.524	0.000
H3	-0.970	-1.214	0.000
C4	0.000	-0.725	0.000
H5	0.970	1.214	0.000
C6	0.000	0.725	0.000
H7	-0.898	2.597	0.000
C8	-1.077	1.524	0.000
H9	-2.665	0.045	0.000
H10	-3.030	1.531	0.876
H11	-3.030	1.531	-0.876
C12	-2.515	1.124	0.000
H13	2.665	-0.045	0.000
H14	3.030	-1.531	0.876
H15	3.030	-1.531	-0.876
C16	2.515	-1.124	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0881	2.3244	2.0761	3.8115	3.4412	5.4955	4.5693	4.4356	5.7657	5.7657	5.0496	3.1033	2.5395	2.5395	2.1870
C2	1.0881		2.0704	1.3407	2.7396	2.4933	4.5693	3.7316	4.0573	5.1934	5.1934	4.4627	2.1693	2.1409	2.1409	1.4925
H3	2.3244	2.0704		1.0864	3.1080	2.1682	3.8115	2.7396	2.1113	3.5426	3.5426	2.8027	3.8180	4.1077	4.1077	3.4865
C4	2.0761	1.3407	1.0864		2.1682	1.4502	3.4412	2.4933	2.7738	3.8785	3.8785	3.1219	2.7500	3.2560	3.2560	2.5467
H5	3.8115	2.7396	3.1080	2.1682		1.0864	2.3244	2.0704	3.8180	4.1076	4.1076	3.4865	2.1112	3.5425	3.5425	2.8027
C6	3.4412	2.4933	2.1682	1.4502	1.0864		2.0761	1.3407	2.7500	3.2560	3.2560	2.5467	2.7738	3.8785	3.8785	3.1219
H7	5.4955	4.5693	3.8115	3.4412	2.3244	2.0761		1.0881	3.1033	2.5395	2.5395	2.1870	4.4356	5.7657	5.7657	5.0495
C8	4.5693	3.7316	2.7396	2.4933	2.0704	1.3407	1.0881		2.1693	2.1409	2.1409	1.4925	4.0573	5.1934	5.1934	4.4627
H9	4.4356	4.0573	2.1113	2.7738	3.8180	2.7500	3.1033	2.1693		1.7634	1.7634	1.0893	5.3301	5.9739	5.9739	5.3103
H10	5.7657	5.1934	3.5426	3.8785	4.1076	3.2560	2.5395	2.1409	1.7634		1.7521	1.0948	5.9739	6.7908	7.0132	6.2108
H11	5.7657	5.1934	3.5426	3.8785	4.1076	3.2560	2.5395	2.1409	1.7634	1.7521		1.0948	5.9739	7.0132	6.7908	6.2108
C12	5.0496	4.4627	2.8027	3.1219	3.4865	2.5467	2.1870	1.4925	1.0893	1.0948	1.0948		5.3103	6.2108	6.2108	5.5101
H13	3.1033	2.1693	3.8180	2.7500	2.1112	2.7738	4.4356	4.0573	5.3301	5.9739	5.9739	5.3103		1.7634	1.7634	1.0893
H14	2.5395	2.1409	4.1077	3.2560	3.5425	3.8785	5.7657	5.1934	5.9739	6.7908	7.0132	6.2108	1.7634		1.7521	1.0948
H15	2.5395	2.1409	4.1077	3.2560	3.5425	3.8785	5.7657	5.1934	5.9739	7.0132	6.7908	6.2108	1.7634	1.7521		1.0948
C16	2.1870	1.4925	3.4865	2.5467	2.8027	3.1219	5.0495	4.4627	5.3103	6.2108	6.2108	5.5101	1.0893	1.0948	1.0948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.090	H1	C2	C16	114.976
C2	C4	H3	116.701	C2	C4	C6	126.550
C2	C16	H13	113.402	C2	C16	H14	110.735
C2	C16	H15	110.735	H3	C4	C6	116.748
C4	C2	C16	127.934	C4	C6	H5	116.748
C4	C6	C8	126.550	H5	C6	C8	116.701
C6	C8	H7	117.090	C6	C8	C12	127.934
H7	C8	C12	114.976	C8	C12	H9	113.402
C8	C12	H10	110.734	C8	C12	H11	110.734
H9	C12	H10	107.681	H9	C12	H11	107.681
H10	C12	H11	106.292	H13	C16	H14	107.680
H13	C16	H15	107.680	H14	C16	H15	106.291

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

using model chemistry: mPW1PW91/6-311G*

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	0.198
2	C	-0.195
3	H	0.199
4	C	-0.211
5	H	0.199
6	C	-0.211
7	H	0.198
8	C	-0.195
9	H	0.230
10	H	0.233
11	H	0.233
12	C	-0.688
13	H	0.230
14	H	0.233
15	H	0.233
16	C	-0.688

<r²>	245.697
(<r²>)^1/2	15.675

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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