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	hartrees
Energy at 0K	-233.091717
Energy at 298.15K	-233.098119
Nuclear repulsion energy	190.422682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3021	30.43
2	A₁	3158	3004	4.42
3	A₁	3055	2906	11.95
4	A₁	2238	2129	1.15
5	A₁	1521	1447	6.58
6	A₁	1431	1361	4.54
7	A₁	1406	1337	0.34
8	A₁	1146	1090	1.71
9	A₁	1090	1037	1.14
10	A₁	778	740	0.14
11	A₁	478	454	5.59
12	A₁	99	94	1.26
13	A₂	3112	2960	0.00
14	A₂	1505	1431	0.00
15	A₂	1060	1008	0.00
16	A₂	865	822	0.00
17	A₂	597	567	0.00
18	A₂	233	222	0.00
19	A₂	154	146	0.00
20	B₁	3112	2960	36.82
21	B₁	1506	1432	14.17
22	B₁	1057	1006	0.33
23	B₁	715	680	44.32
24	B₁	250	238	1.32
25	B₁	134	127	2.38
26	B₂	3177	3021	11.50
27	B₂	3159	3004	0.55
28	B₂	3055	2905	66.18
29	B₂	1754	1668	2.94
30	B₂	1508	1434	12.73
31	B₂	1426	1356	8.37
32	B₂	1301	1237	22.55
33	B₂	1120	1065	1.52
34	B₂	956	909	42.10
35	B₂	580	551	3.26
36	B₂	227	216	0.70

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.024	1.603
H2	0.862	3.346	0.799
H3	-0.862	3.346	0.799
H4	0.000	-2.024	1.603
H5	0.862	-3.346	0.799
H6	-0.862	-3.346	0.799
C7	0.000	2.696	0.744
C8	0.000	-2.696	0.744
H9	0.000	2.450	-1.419
H10	0.000	-2.450	-1.419
C11	0.000	-0.617	-0.529
C12	0.000	0.617	-0.529
C13	0.000	1.925	-0.512
C14	0.000	-1.925	-0.512

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7718	1.7718	4.0471	5.4976	5.4976	1.0903	4.7970	3.0515	5.3984	3.3934	2.5543	2.1168	4.4790
H2	1.7718		1.7247	5.4976	6.6924	6.9111	1.0813	6.1037	2.5426	6.2657	4.2674	3.1557	2.1170	5.4997
H3	1.7718	1.7247		5.4976	6.9111	6.6924	1.0813	6.1037	2.5426	6.2657	4.2674	3.1557	2.1170	5.4997
H4	4.0471	5.4976	5.4976		1.7718	1.7718	4.7970	1.0903	5.3984	3.0515	2.5543	3.3934	4.4790	2.1168
H5	5.4976	6.6924	6.9111	1.7718		1.7247	6.1037	1.0813	6.2657	2.5426	3.1557	4.2674	5.4997	2.1170
H6	5.4976	6.9111	6.6924	1.7718	1.7247		6.1037	1.0813	6.2657	2.5426	3.1557	4.2674	5.4997	2.1170
C7	1.0903	1.0813	1.0813	4.7970	6.1037	6.1037		5.3921	2.1772	5.5823	3.5490	2.4386	1.4740	4.7887
C8	4.7970	6.1037	6.1037	1.0903	1.0813	1.0813	5.3921		5.5823	2.1772	2.4386	3.5490	4.7887	1.4740
H9	3.0515	2.5426	2.5426	5.3984	6.2657	6.2657	2.1772	5.5823		4.9002	3.1931	2.0380	1.0481	4.4681
H10	5.3984	6.2657	6.2657	3.0515	2.5426	2.5426	5.5823	2.1772	4.9002		2.0380	3.1931	4.4681	1.0481
C11	3.3934	4.2674	4.2674	2.5543	3.1557	3.1557	3.5490	2.4386	3.1931	2.0380		1.2331	2.5415	1.3085
C12	2.5543	3.1557	3.1557	3.3934	4.2674	4.2674	2.4386	3.5490	2.0380	3.1931	1.2331		1.3085	2.5415
C13	2.1168	2.1170	2.1170	4.4790	5.4997	5.4997	1.4740	4.7887	1.0481	4.4681	2.5415	1.3085		3.8499
C14	4.4790	5.4997	5.4997	2.1168	2.1170	2.1170	4.7887	1.4740	4.4681	1.0481	1.3085	2.5415	3.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	109.343	H1	C7	H3	109.343
H1	C7	C13	110.374	H2	C7	H3	105.780
H2	C7	C13	110.943	H3	C7	C13	110.943
H4	C8	H5	109.343	H4	C8	H6	109.343
H4	C8	C14	110.374	H5	C8	H6	105.780
H5	C8	C14	110.943	H6	C8	C14	110.943
C7	C13	H9	118.388	C7	C13	C12	122.305
C8	C14	H10	118.388	C8	C14	C11	122.305
H9	C13	C12	119.307	H10	C14	C11	119.307
C11	C12	C13	179.238	C12	C11	C14	179.238

All results from a given calculation for C₆H₈ ((Z)-hexa-2,3,4-triene)

using model chemistry: HSEh1PBE/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	0.191
2	H	0.186
3	H	0.186
4	H	0.191
5	H	0.186
6	H	0.186
7	C	-0.544
8	C	-0.544
9	H	0.186
10	H	0.186
11	C	0.171
12	C	0.171
13	C	-0.376
14	C	-0.376

<r²>	264.089
(<r²>)^1/2	16.251

All results from a given calculation for C6H8 ((Z)-hexa-2,3,4-triene)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₈ ((Z)-hexa-2,3,4-triene)