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	hartrees
Energy at 0K	-233.242127
Energy at 298.15K	-233.248614
HF Energy	-233.242127
Nuclear repulsion energy	190.504975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3190	3021	20.23
2	A₁	3167	2999	5.95
3	A₁	3078	2915	10.35
4	A₁	2265	2145	0.96
5	A₁	1529	1448	6.14
6	A₁	1436	1360	4.08
7	A₁	1407	1332	0.12
8	A₁	1144	1084	1.47
9	A₁	1091	1034	1.28
10	A₁	784	743	0.18
11	A₁	482	457	5.89
12	A₁	101	95	1.12
13	A₂	3136	2970	0.00
14	A₂	1517	1437	0.00
15	A₂	1066	1010	0.00
16	A₂	869	823	0.00
17	A₂	612	579	0.00
18	A₂	229	217	0.00
19	A₂	172	162	0.00
20	B₁	3137	2970	32.63
21	B₁	1518	1438	12.48
22	B₁	1065	1009	1.09
23	B₁	718	680	41.76
24	B₁	247	234	1.30
25	B₁	150	142	2.46
26	B₂	3190	3021	7.05
27	B₂	3168	3000	0.10
28	B₂	3078	2915	50.13
29	B₂	1764	1670	2.19
30	B₂	1517	1437	10.01
31	B₂	1431	1355	9.66
32	B₂	1299	1230	21.46
33	B₂	1123	1063	2.11
34	B₂	958	907	32.61
35	B₂	595	564	2.44
36	B₂	232	220	0.59

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.013	1.602
H2	0.862	3.339	0.806
H3	-0.862	3.339	0.806
H4	0.000	-2.013	1.602
H5	0.862	-3.339	0.806
H6	-0.862	-3.339	0.806
C7	0.000	2.691	0.749
C8	0.000	-2.691	0.749
H9	0.000	2.452	-1.419
H10	0.000	-2.452	-1.419
C11	0.000	-0.617	-0.535
C12	0.000	0.617	-0.535
C13	0.000	1.925	-0.513
C14	0.000	-1.925	-0.513

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7711	1.7711	4.0260	5.4794	5.4794	1.0898	4.7804	3.0528	5.3911	3.3892	2.5524	2.1177	4.4703
H2	1.7711		1.7243	5.4794	6.6784	6.8974	1.0804	6.0913	2.5452	6.2634	4.2656	3.1540	2.1175	5.4948
H3	1.7711	1.7243		5.4794	6.8974	6.6784	1.0804	6.0913	2.5452	6.2634	4.2656	3.1540	2.1175	5.4948
H4	4.0260	5.4794	5.4794		1.7711	1.7711	4.7804	1.0898	5.3911	3.0528	2.5524	3.3892	4.4703	2.1177
H5	5.4794	6.6784	6.8974	1.7711		1.7243	6.0913	1.0804	6.2634	2.5452	3.1540	4.2656	5.4948	2.1175
H6	5.4794	6.8974	6.6784	1.7711	1.7243		6.0913	1.0804	6.2634	2.5452	3.1540	4.2656	5.4948	2.1175
C7	1.0898	1.0804	1.0804	4.7804	6.0913	6.0913		5.3812	2.1805	5.5808	3.5483	2.4382	1.4764	4.7849
C8	4.7804	6.0913	6.0913	1.0898	1.0804	1.0804	5.3812		5.5808	2.1805	2.4382	3.5483	4.7849	1.4764
H9	3.0528	2.5452	2.5452	5.3911	6.2634	6.2634	2.1805	5.5808		4.9042	3.1944	2.0365	1.0475	4.4695
H10	5.3911	6.2634	6.2634	3.0528	2.5452	2.5452	5.5808	2.1805	4.9042		2.0365	3.1944	4.4695	1.0475
C11	3.3892	4.2656	4.2656	2.5524	3.1540	3.1540	3.5483	2.4382	3.1944	2.0365		1.2350	2.5424	1.3075
C12	2.5524	3.1540	3.1540	3.3892	4.2656	4.2656	2.4382	3.5483	2.0365	3.1944	1.2350		1.3075	2.5424
C13	2.1177	2.1175	2.1175	4.4703	5.4948	5.4948	1.4764	4.7849	1.0475	4.4695	2.5424	1.3075		3.8496
C14	4.4703	5.4948	5.4948	2.1177	2.1175	2.1175	4.7849	1.4764	4.4695	1.0475	1.3075	2.5424	3.8496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	109.391	H1	C7	H3	109.391
H1	C7	C13	110.315	H2	C7	H3	105.878
H2	C7	C13	110.880	H3	C7	C13	110.880
H4	C8	H5	109.391	H4	C8	H6	109.391
H4	C8	C14	110.315	H5	C8	H6	105.878
H5	C8	C14	110.880	H6	C8	C14	110.880
C7	C13	H9	118.534	C7	C13	C12	122.171
C8	C14	H10	118.534	C8	C14	C11	122.171
H9	C13	C12	119.294	H10	C14	C11	119.294
C11	C12	C13	179.071	C12	C11	C14	179.071

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

using model chemistry: M06-2X/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	0.181
2	H	0.177
3	H	0.177
4	H	0.181
5	H	0.177
6	H	0.177
7	C	-0.508
8	C	-0.508
9	H	0.183
10	H	0.183
11	C	0.165
12	C	0.165
13	C	-0.374
14	C	-0.374

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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