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	hartrees
Energy at 0K	-231.794445
Energy at 298.15K	-231.801061
Nuclear repulsion energy	190.827577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3299	3004	21.49
2	A₁	3265	2973	13.32
3	A₁	3162	2879	16.40
4	A₁	2358	2147	2.41
5	A₁	1590	1447	8.07
6	A₁	1517	1382	3.86
7	A₁	1486	1353	0.01
8	A₁	1198	1091	2.04
9	A₁	1148	1046	2.10
10	A₁	812	740	0.51
11	A₁	501	457	10.17
12	A₁	105	96	2.02
13	A₂	3215	2927	0.00
14	A₂	1573	1433	0.00
15	A₂	1142	1040	0.00
16	A₂	933	850	0.00
17	A₂	526	479	0.00
18	A₂	249	227	0.00
19	A₂	166	151	0.00
20	B₁	3215	2928	54.97
21	B₁	1574	1434	11.06
22	B₁	1143	1041	5.77
23	B₁	780	710	38.83
24	B₁	247	225	5.08
25	B₁	142	130	3.58
26	B₂	3300	3005	13.83
27	B₂	3264	2972	8.21
28	B₂	3161	2878	100.15
29	B₂	1854	1688	0.07
30	B₂	1577	1436	11.39
31	B₂	1507	1373	23.80
32	B₂	1372	1249	29.35
33	B₂	1176	1071	0.42
34	B₂	992	903	32.38
35	B₂	577	526	2.98
36	B₂	222	202	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.208	1.634
H2	0.880	3.457	0.738
H3	-0.880	3.457	0.738
H4	0.000	-2.208	1.634
H5	0.880	-3.457	0.738
H6	-0.880	-3.457	0.738
C7	0.000	2.810	0.728
C8	0.000	-2.810	0.728
H9	0.000	2.452	-1.461
H10	0.000	-2.452	-1.461
C11	0.000	-0.635	-0.500
C12	0.000	0.635	-0.500
C13	0.000	1.945	-0.503
C14	0.000	-1.945	-0.503

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7712	1.7712	4.4151	5.8018	5.8018	1.0875	5.0988	3.1046	5.5938	3.5542	2.6507	2.1528	4.6698
H2	1.7712		1.7601	5.8018	6.9134	7.1339	1.0920	6.3285	2.5730	6.3658	4.3644	3.2046	2.1448	5.6115
H3	1.7712	1.7601		5.8018	7.1339	6.9134	1.0920	6.3285	2.5730	6.3658	4.3644	3.2046	2.1448	5.6115
H4	4.4151	5.8018	5.8018		1.7712	1.7712	5.0988	1.0875	5.5938	3.1046	2.6507	3.5542	4.6698	2.1528
H5	5.8018	6.9134	7.1339	1.7712		1.7601	6.3285	1.0920	6.3658	2.5730	3.2046	4.3644	5.6115	2.1448
H6	5.8018	7.1339	6.9134	1.7712	1.7601		6.3285	1.0920	6.3658	2.5730	3.2046	4.3644	5.6115	2.1448
C7	1.0875	1.0920	1.0920	5.0988	6.3285	6.3285		5.6206	2.2189	5.6997	3.6577	2.4984	1.5053	4.9119
C8	5.0988	6.3285	6.3285	1.0875	1.0920	1.0920	5.6206		5.6997	2.2189	2.4984	3.6577	4.9119	1.5053
H9	3.1046	2.5730	2.5730	5.5938	6.3658	6.3658	2.2189	5.6997		4.9040	3.2331	2.0557	1.0843	4.4999
H10	5.5938	6.3658	6.3658	3.1046	2.5730	2.5730	5.6997	2.2189	4.9040		2.0557	3.2331	4.4999	1.0843
C11	3.5542	4.3644	4.3644	2.6507	3.2046	3.2046	3.6577	2.4984	3.2331	2.0557		1.2698	2.5796	1.3098
C12	2.6507	3.2046	3.2046	3.5542	4.3644	4.3644	2.4984	3.6577	2.0557	3.2331	1.2698		1.3098	2.5796
C13	2.1528	2.1448	2.1448	4.6698	5.6115	5.6115	1.5053	4.9119	1.0843	4.4999	2.5796	1.3098		3.8894
C14	4.6698	5.6115	5.6115	2.1528	2.1448	2.1448	4.9119	1.5053	4.4999	1.0843	1.3098	2.5796	3.8894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.719	H1	C7	H3	108.719
H1	C7	C13	111.238	H2	C7	H3	107.402
H2	C7	C13	110.329	H3	C7	C13	110.329
H4	C8	H5	108.719	H4	C8	H6	108.719
H4	C8	C14	111.238	H5	C8	H6	107.402
H5	C8	C14	110.329	H6	C8	C14	110.329
C7	C13	H9	117.002	C7	C13	C12	124.975
C8	C14	H10	117.002	C8	C14	C11	124.975
H9	C13	C12	118.023	H10	C14	C11	118.023
C11	C12	C13	179.872	C12	C11	C14	179.872

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

using model chemistry: HF/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	-0.183
2	H	0.020
3	H	0.020
4	H	-0.183
5	H	0.020
6	H	0.020
7	C	0.201
8	C	0.201
9	H	-0.325
10	H	-0.325
11	C	0.011
12	C	0.011
13	C	0.255
14	C	0.255

<r²>	264.079
(<r²>)^1/2	16.250

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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