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	hartrees
Energy at 0K	-233.403426
Energy at 298.15K	-233.409730
HF Energy	-233.403426
Nuclear repulsion energy	189.683939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3028	39.55
2	A₁	3129	3012	2.34
3	A₁	3029	2915	15.46
4	A₁	2186	2104	2.59
5	A₁	1512	1455	6.71
6	A₁	1416	1363	3.94
7	A₁	1389	1337	0.54
8	A₁	1123	1081	2.70
9	A₁	1078	1038	0.63
10	A₁	763	734	0.37
11	A₁	468	451	7.94
12	A₁	97	94	2.12
13	A₂	3080	2964	0.00
14	A₂	1498	1442	0.00
15	A₂	1049	1009	0.00
16	A₂	850	818	0.00
17	A₂	568	547	0.00
18	A₂	230	221	0.00
19	A₂	146	141	0.00
20	B₁	3080	2964	41.46
21	B₁	1499	1443	12.67
22	B₁	1046	1006	2.42
23	B₁	702	676	45.98
24	B₁	242	233	3.87
25	B₁	128	123	3.14
26	B₂	3146	3028	14.69
27	B₂	3130	3012	1.02
28	B₂	3028	2914	81.43
29	B₂	1708	1644	1.49
30	B₂	1500	1444	17.63
31	B₂	1414	1361	10.31
32	B₂	1291	1242	23.65
33	B₂	1100	1059	0.56
34	B₂	935	900	40.20
35	B₂	556	535	3.41
36	B₂	218	210	0.49

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.235	1.638
H2	0.882	3.489	0.736
H3	-0.882	3.489	0.736
H4	0.000	-2.235	1.638
H5	0.882	-3.489	0.736
H6	-0.882	-3.489	0.736
C7	0.000	2.837	0.726
C8	0.000	-2.837	0.726
H9	0.000	2.480	-1.466
H10	0.000	-2.480	-1.466
C11	0.000	-0.638	-0.496
C12	0.000	0.638	-0.496
C13	0.000	1.964	-0.504
C14	0.000	-1.964	-0.504

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7786	1.7786	4.4697	5.8609	5.8609	1.0923	5.1528	3.1134	5.6444	3.5782	2.6650	2.1592	4.7133
H2	1.7786		1.7645	5.8609	6.9775	7.1971	1.0971	6.3867	2.5781	6.4225	4.3959	3.2286	2.1548	5.6609
H3	1.7786	1.7645		5.8609	7.1971	6.9775	1.0971	6.3867	2.5781	6.4225	4.3959	3.2286	2.1548	5.6609
H4	4.4697	5.8609	5.8609		1.7786	1.7786	5.1528	1.0923	5.6444	3.1134	2.6650	3.5782	4.7133	2.1592
H5	5.8609	6.9775	7.1971	1.7786		1.7645	6.3867	1.0971	6.4225	2.5781	3.2286	4.3959	5.6609	2.1548
H6	5.8609	7.1971	6.9775	1.7786	1.7645		6.3867	1.0971	6.4225	2.5781	3.2286	4.3959	5.6609	2.1548
C7	1.0923	1.0971	1.0971	5.1528	6.3867	6.3867		5.6734	2.2212	5.7505	3.6831	2.5157	1.5089	4.9555
C8	5.1528	6.3867	6.3867	1.0923	1.0971	1.0971	5.6734		5.7505	2.2212	2.5157	3.6831	4.9555	1.5089
H9	3.1134	2.5781	2.5781	5.6444	6.4225	6.4225	2.2212	5.7505		4.9591	3.2648	2.0818	1.0913	4.5460
H10	5.6444	6.4225	6.4225	3.1134	2.5781	2.5781	5.7505	2.2212	4.9591		2.0818	3.2648	4.5460	1.0913
C11	3.5782	4.3959	4.3959	2.6650	3.2286	3.2286	3.6831	2.5157	3.2648	2.0818		1.2755	2.6014	1.3259
C12	2.6650	3.2286	3.2286	3.5782	4.3959	4.3959	2.5157	3.6831	2.0818	3.2648	1.2755		1.3259	2.6014
C13	2.1592	2.1548	2.1548	4.7133	5.6609	5.6609	1.5089	4.9555	1.0913	4.5460	2.6014	1.3259		3.9272
C14	4.7133	5.6609	5.6609	2.1592	2.1548	2.1548	4.9555	1.5089	4.5460	1.0913	1.3259	2.6014	3.9272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.658	H1	C7	H3	108.658
H1	C7	C13	111.208	H2	C7	H3	107.059
H2	C7	C13	110.568	H3	C7	C13	110.568
H4	C8	H5	108.658	H4	C8	H6	108.658
H4	C8	C14	111.208	H5	C8	H6	107.059
H5	C8	C14	110.568	H6	C8	C14	110.568
C7	C13	H9	116.429	C7	C13	C12	124.984
C8	C14	H10	116.429	C8	C14	C11	124.984
H9	C13	C12	118.587	H10	C14	C11	118.587
C11	C12	C13	179.629	C12	C11	C14	179.629

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

using model chemistry: TPSSh/6-31+G**

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	0.171
2	H	0.167
3	H	0.167
4	H	0.171
5	H	0.167
6	H	0.167
7	C	-0.656
8	C	-0.656
9	H	0.171
10	H	0.171
11	C	0.584
12	C	0.584
13	C	-0.604
14	C	-0.604

<r²>	267.032
(<r²>)^1/2	16.341

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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