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	hartrees
Energy at 0K	-233.378884
Energy at 298.15K	-233.385219
Nuclear repulsion energy	189.486678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3038	29.59
2	A₁	3112	3019	4.06
3	A₁	3014	2924	13.38
4	A₁	2206	2140	1.97
5	A₁	1466	1422	6.03
6	A₁	1387	1346	2.02
7	A₁	1373	1332	0.04
8	A₁	1122	1088	1.91
9	A₁	1068	1036	1.20
10	A₁	765	742	0.29
11	A₁	470	456	6.12
12	A₁	96	93	1.32
13	A₂	3065	2973	0.00
14	A₂	1449	1405	0.00
15	A₂	1036	1005	0.00
16	A₂	849	823	0.00
17	A₂	575	558	0.00
18	A₂	231	224	0.00
19	A₂	156	152	0.00
20	B₁	3065	2973	37.71
21	B₁	1449	1406	10.90
22	B₁	1034	1003	0.46
23	B₁	707	686	36.08
24	B₁	245	238	1.34
25	B₁	134	130	2.83
26	B₂	3132	3038	11.57
27	B₂	3113	3019	0.57
28	B₂	3014	2923	75.21
29	B₂	1726	1674	2.59
30	B₂	1451	1407	14.71
31	B₂	1384	1342	12.90
32	B₂	1270	1232	22.50
33	B₂	1094	1061	0.19
34	B₂	936	908	43.92
35	B₂	554	538	3.59
36	B₂	211	204	0.56

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.217	1.647
H2	0.885	3.484	0.748
H3	-0.885	3.484	0.748
H4	0.000	-2.217	1.647
H5	0.885	-3.484	0.748
H6	-0.885	-3.484	0.748
C7	0.000	2.824	0.731
C8	0.000	-2.824	0.731
H9	0.000	2.483	-1.470
H10	0.000	-2.483	-1.470
C11	0.000	-0.638	-0.506
C12	0.000	0.638	-0.506
C13	0.000	1.963	-0.503
C14	0.000	-1.963	-0.503

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7887	1.7887	4.4331	5.8387	5.8387	1.0992	5.1227	3.1290	5.6400	3.5752	2.6701	2.1655	4.7002
H2	1.7887		1.7709	5.8387	6.9682	7.1897	1.1048	6.3695	2.5896	6.4278	4.3982	3.2340	2.1597	5.6584
H3	1.7887	1.7709		5.8387	7.1897	6.9682	1.1048	6.3695	2.5896	6.4278	4.3982	3.2340	2.1597	5.6584
H4	4.4331	5.8387	5.8387		1.7887	1.7887	5.1227	1.0992	5.6400	3.1290	2.6701	3.5752	4.7002	2.1655
H5	5.8387	6.9682	7.1897	1.7887		1.7709	6.3695	1.1048	6.4278	2.5896	3.2340	4.3982	5.6584	2.1597
H6	5.8387	7.1897	6.9682	1.7887	1.7709		6.3695	1.1048	6.4278	2.5896	3.2340	4.3982	5.6584	2.1597
C7	1.0992	1.1048	1.1048	5.1227	6.3695	6.3695		5.6471	2.2273	5.7454	3.6754	2.5116	1.5048	4.9429
C8	5.1227	6.3695	6.3695	1.0992	1.1048	1.1048	5.6471		5.7454	2.2273	2.5116	3.6754	4.9429	1.5048
H9	3.1290	2.5896	2.5896	5.6400	6.4278	6.4278	2.2273	5.7454		4.9669	3.2666	2.0827	1.0983	4.5501
H10	5.6400	6.4278	6.4278	3.1290	2.5896	2.5896	5.7454	2.2273	4.9669		2.0827	3.2666	4.5501	1.0983
C11	3.5752	4.3982	4.3982	2.6701	3.2340	3.2340	3.6754	2.5116	3.2666	2.0827		1.2751	2.6003	1.3252
C12	2.6701	3.2340	3.2340	3.5752	4.3982	4.3982	2.5116	3.6754	2.0827	3.2666	1.2751		1.3252	2.6003
C13	2.1655	2.1597	2.1597	4.7002	5.6584	5.6584	1.5048	4.9429	1.0983	4.5501	2.6003	1.3252		3.9255
C14	4.7002	5.6584	5.6584	2.1655	2.1597	2.1597	4.9429	1.5048	4.5501	1.0983	1.3252	2.6003	3.9255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.497	H1	C7	H3	108.497
H1	C7	C13	111.586	H2	C7	H3	106.535
H2	C7	C13	110.776	H3	C7	C13	110.776
H4	C8	H5	108.497	H4	C8	H6	108.497
H4	C8	C14	111.586	H5	C8	H6	106.535
H5	C8	C14	110.776	H6	C8	C14	110.776
C7	C13	H9	116.801	C7	C13	C12	125.004
C8	C14	H10	116.801	C8	C14	C11	125.004
H9	C13	C12	118.194	H10	C14	C11	118.194
C11	C12	C13	179.890	C12	C11	C14	179.890

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

using model chemistry: B3LYP/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	0.019
2	H	0.037
3	H	0.037
4	H	0.019
5	H	0.037
6	H	0.037
7	C	0.041
8	C	0.041
9	H	0.015
10	H	0.015
11	C	0.138
12	C	0.138
13	C	-0.286
14	C	-0.286

<r²>	266.921
(<r²>)^1/2	16.338

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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