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	hartrees
Energy at 0K	-234.429492
Energy at 298.15K	-234.438996
HF Energy	-234.429492
Nuclear repulsion energy	214.265160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3061	49.22
2	A'	3177	3053	0.00
3	A'	3157	3034	0.00
4	A'	3155	3032	25.18
5	A'	3139	3017	7.25
6	A'	3135	3013	0.00
7	A'	3036	2917	0.01
8	A'	3035	2917	58.13
9	A'	1734	1667	0.00
10	A'	1688	1622	15.80
11	A'	1487	1429	0.00
12	A'	1480	1423	25.63
13	A'	1470	1413	0.00
14	A'	1419	1363	11.61
15	A'	1403	1348	0.00
16	A'	1372	1318	4.95
17	A'	1300	1249	0.00
18	A'	1264	1215	0.39
19	A'	1180	1134	0.00
20	A'	1090	1047	0.45
21	A'	1012	972	0.00
22	A'	937	901	42.30
23	A'	932	896	0.00
24	A'	642	617	0.00
25	A'	525	504	17.83
26	A'	272	262	0.00
27	A'	185	178	0.16
28	A"	3081	2961	0.95
29	A"	3081	2961	30.40
30	A"	1473	1416	0.00
31	A"	1473	1415	13.81
32	A"	1056	1015	0.00
33	A"	1055	1014	1.83
34	A"	1021	981	1.46
35	A"	991	952	0.00
36	A"	813	781	0.00
37	A"	705	678	64.63
38	A"	475	456	0.00
39	A"	320	308	0.06
40	A"	133	128	0.00
41	A"	124	119	0.64
42	A"	65	62	0.65

Atom	x (Å)	y (Å)	z (Å)
H1	-0.967	2.477	0.000
C2	-1.105	1.456	0.000
H3	0.896	1.174	0.000
C4	0.000	0.683	0.000
H5	-0.896	-1.174	0.000
C6	-0.000	-0.683	0.000
H7	0.967	-2.477	0.000
C8	1.105	-1.456	0.000
H9	2.510	0.113	0.000
H10	2.998	-1.334	0.883
H11	2.998	-1.334	-0.883
C12	2.476	-0.972	0.000
H13	-2.511	-0.113	0.000
H14	-2.997	1.335	0.885
H15	-2.997	1.335	-0.885
C16	-2.476	0.972	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0304	2.2740	2.0385	3.6514	3.3044	5.3183	4.4454	4.2053	5.5700	5.5700	4.8738	3.0145	2.4910	2.4910	2.1306
C2	1.0304		2.0210	1.3487	2.6379	2.4071	4.4454	3.6554	3.8568	5.0395	5.0395	4.3265	2.1061	2.0919	2.0919	1.4537
H3	2.2740	2.0210		1.0219	2.9537	2.0615	3.6515	2.6379	1.9317	3.3889	3.3889	2.6649	3.6416	3.9955	3.9955	3.3782
C4	2.0385	1.3487	1.0219		2.0615	1.3653	3.3044	2.4071	2.5742	3.7193	3.7193	2.9781	2.6336	3.1921	3.1921	2.4929
H5	3.6514	2.6379	2.9537	2.0615		1.0220	2.2740	2.0210	3.6414	3.9964	3.9964	3.3781	1.9318	3.3896	3.3896	2.6648
C6	3.3044	2.4071	2.0615	1.3653	1.0220		2.0385	1.3486	2.6333	3.1926	3.1926	2.4928	2.5744	3.7195	3.7195	2.9781
H7	5.3183	4.4454	3.6515	3.3044	2.2740	2.0385		1.0304	3.0145	2.4923	2.4923	2.1306	4.2054	5.5703	5.5703	4.8738
C8	4.4454	3.6554	2.6379	2.4071	2.0210	1.3486	1.0304		2.1060	2.0925	2.0925	1.4536	3.8569	5.0395	5.0395	4.3265
H9	4.2053	3.8568	1.9317	2.5742	3.6414	2.6333	3.0145	2.1060		1.7630	1.7630	1.0856	5.0260	5.7102	5.7102	5.0599
H10	5.5700	5.0395	3.3889	3.7193	3.9964	3.1926	2.4923	2.0925	1.7630		1.7651	1.0873	5.7111	6.5622	6.7960	6.0053
H11	5.5700	5.0395	3.3889	3.7193	3.9964	3.1926	2.4923	2.0925	1.7630	1.7651		1.0873	5.7111	6.7960	6.5622	6.0053
C12	4.8738	4.3265	2.6649	2.9781	3.3781	2.4928	2.1306	1.4536	1.0856	1.0873	1.0873		5.0600	6.0047	6.0047	5.3200
H13	3.0145	2.1061	3.6416	2.6336	1.9318	2.5744	4.2054	3.8569	5.0260	5.7111	5.7111	5.0600		1.7650	1.7650	1.0856
H14	2.4910	2.0919	3.9955	3.1921	3.3896	3.7195	5.5703	5.0395	5.7102	6.5622	6.7960	6.0047	1.7650		1.7694	1.0888
H15	2.4910	2.0919	3.9955	3.1921	3.3896	3.7195	5.5703	5.0395	5.7102	6.7960	6.5622	6.0047	1.7650	1.7694		1.0888
C16	2.1306	1.4537	3.3782	2.4929	2.6648	2.9781	4.8738	4.3265	5.0599	6.0053	6.0053	5.3200	1.0856	1.0888	1.0888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.303	H1	C2	C16	117.100
C2	C4	H3	116.297	C2	C4	C6	124.976
C2	C16	H13	111.252	C2	C16	H14	109.896
C2	C16	H15	109.896	H3	C4	C6	118.728
C4	C2	C16	125.597	C4	C6	H5	118.727
C4	C6	C8	124.979	H5	C6	C8	116.294
C6	C8	H7	117.303	C6	C8	C12	125.594
H7	C8	C12	117.103	C8	C12	H9	111.247
C8	C12	H10	110.042	C8	C12	H11	110.042
H9	C12	H10	108.460	H9	C12	H11	108.460
H10	C12	H11	108.522	H13	C16	H14	108.527
H13	C16	H15	108.527	H14	C16	H15	108.684

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.109
2	C	-0.140
3	H	0.106
4	C	-0.103
5	H	0.106
6	C	-0.103
7	H	0.109
8	C	-0.140
9	H	0.094
10	H	0.104
11	H	0.104
12	C	-0.274
13	H	0.094
14	H	0.104
15	H	0.104
16	C	-0.274

	x	y	z
x	15.306	-4.342	0.000
y	-4.342	12.827	0.000
z	0.000	0.000	6.978

<r²>	244.089
(<r²>)^1/2	15.623

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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