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	hartrees
Energy at 0K	-233.328753
Energy at 298.15K	-233.334836
Nuclear repulsion energy	190.094716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3037	24.61
2	A₁	3151	3019	1.50
3	A₁	3043	2916	12.79
4	A₁	2226	2133	2.42
5	A₁	1473	1411	8.60
6	A₁	1390	1332	4.92
7	A₁	1373	1316	1.54
8	A₁	1138	1091	1.25
9	A₁	1071	1026	1.82
10	A₁	769	736	0.26
11	A₁	468	449	8.05
12	A₁	96	92	2.00
13	A₂	3105	2975	0.00
14	A₂	1453	1392	0.00
15	A₂	1034	991	0.00
16	A₂	846	811	0.00
17	A₂	414	397	0.00
18	A₂	230	220	0.00
19	A₂	147	141	0.00
20	B₁	3105	2976	29.03
21	B₁	1454	1393	13.05
22	B₁	1033	990	1.98
23	B₁	704	674	39.75
24	B₁	221	212	3.45
25	B₁	126	121	3.44
26	B₂	3169	3037	9.95
27	B₂	3152	3020	0.11
28	B₂	3043	2916	64.19
29	B₂	1740	1667	1.29
30	B₂	1456	1396	19.55
31	B₂	1380	1323	6.13
32	B₂	1273	1220	21.67
33	B₂	1098	1052	0.11
34	B₂	945	905	47.93
35	B₂	505	484	4.09
36	B₂	181	173	0.30

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.218	1.638
H2	0.883	3.476	0.735
H3	-0.883	3.476	0.735
H4	0.000	-2.218	1.638
H5	0.883	-3.476	0.735
H6	-0.883	-3.476	0.735
C7	0.000	2.821	0.724
C8	0.000	-2.821	0.724
H9	0.000	2.472	-1.467
H10	0.000	-2.472	-1.467
C11	0.000	-0.637	-0.497
C12	0.000	0.637	-0.497
C13	0.000	1.959	-0.500
C14	0.000	-1.959	-0.500

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7825	1.7825	4.4368	5.8332	5.8332	1.0946	5.1215	3.1148	5.6243	3.5653	2.6574	2.1539	4.6924
H2	1.7825		1.7659	5.8332	6.9530	7.1737	1.0998	6.3590	2.5763	6.4036	4.3837	3.2192	2.1471	5.6432
H3	1.7825	1.7659		5.8332	7.1737	6.9530	1.0998	6.3590	2.5763	6.4036	4.3837	3.2192	2.1471	5.6432
H4	4.4368	5.8332	5.8332		1.7825	1.7825	5.1215	1.0946	5.6243	3.1148	2.6574	3.5653	4.6924	2.1539
H5	5.8332	6.9530	7.1737	1.7825		1.7659	6.3590	1.0998	6.4036	2.5763	3.2192	4.3837	5.6432	2.1471
H6	5.8332	7.1737	6.9530	1.7825	1.7659		6.3590	1.0998	6.4036	2.5763	3.2192	4.3837	5.6432	2.1471
C7	1.0946	1.0998	1.0998	5.1215	6.3590	6.3590		5.6418	2.2183	5.7278	3.6670	2.5025	1.4975	4.9337
C8	5.1215	6.3590	6.3590	1.0946	1.0998	1.0998	5.6418		5.7278	2.2183	2.5025	3.6670	4.9337	1.4975
H9	3.1148	2.5763	2.5763	5.6243	6.4036	6.4036	2.2183	5.7278		4.9430	3.2558	2.0750	1.0940	4.5342
H10	5.6243	6.4036	6.4036	3.1148	2.5763	2.5763	5.7278	2.2183	4.9430		2.0750	3.2558	4.5342	1.0940
C11	3.5653	4.3837	4.3837	2.6574	3.2192	3.2192	3.6670	2.5025	3.2558	2.0750		1.2734	2.5952	1.3218
C12	2.6574	3.2192	3.2192	3.5653	4.3837	4.3837	2.5025	3.6670	2.0750	3.2558	1.2734		1.3218	2.5952
C13	2.1539	2.1471	2.1471	4.6924	5.6432	5.6432	1.4975	4.9337	1.0940	4.5342	2.5952	1.3218		3.9171
C14	4.6924	5.6432	5.6432	2.1539	2.1471	2.1471	4.9337	1.4975	4.5342	1.0940	1.3218	2.5952	3.9171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.642	H1	C7	H3	108.642
H1	C7	C13	111.445	H2	C7	H3	106.804
H2	C7	C13	110.582	H3	C7	C13	110.582
H4	C8	H5	108.642	H4	C8	H6	108.642
H4	C8	C14	111.445	H5	C8	H6	106.804
H5	C8	C14	110.582	H6	C8	C14	110.582
C7	C13	H9	116.879	C7	C13	C12	125.039
C8	C14	H10	116.879	C8	C14	C11	125.039
H9	C13	C12	118.082	H10	C14	C11	118.082
C11	C12	C13	179.880	C12	C11	C14	179.880

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.249
2	H	-0.036
3	H	-0.036
4	H	-0.249
5	H	-0.036
6	H	-0.036
7	C	0.174
8	C	0.174
9	H	-0.501
10	H	-0.501
11	C	0.122
12	C	0.122
13	C	0.527
14	C	0.527

<r²>	265.846
(<r²>)^1/2	16.305

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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