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	hartrees
Energy at 0K	-231.702844
Energy at 298.15K	-231.709630
Nuclear repulsion energy	190.314474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3338	3006	47.56
2	A₁	3308	2979	19.58
3	A₁	3192	2875	23.91
4	A₁	2378	2141	1.19
5	A₁	1644	1480	9.00
6	A₁	1568	1412	8.93
7	A₁	1514	1364	0.12
8	A₁	1220	1098	4.47
9	A₁	1177	1060	0.33
10	A₁	815	734	0.38
11	A₁	509	459	11.33
12	A₁	107	96	3.26
13	A₂	3258	2934	0.00
14	A₂	1634	1472	0.00
15	A₂	1187	1069	0.00
16	A₂	978	880	0.00
17	A₂	639	576	0.00
18	A₂	256	230	0.00
19	A₂	156	140	0.00
20	B₁	3258	2934	81.87
21	B₁	1635	1472	21.10
22	B₁	1187	1069	2.27
23	B₁	820	738	56.56
24	B₁	259	233	8.79
25	B₁	140	126	3.69
26	B₂	3338	3006	17.00
27	B₂	3308	2978	11.23
28	B₂	3191	2874	134.44
29	B₂	1846	1662	0.22
30	B₂	1636	1473	16.96
31	B₂	1566	1410	6.29
32	B₂	1409	1269	15.96
33	B₂	1211	1090	4.40
34	B₂	1009	908	31.03
35	B₂	647	583	2.88
36	B₂	253	228	0.62

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.228	1.633
H2	0.875	3.467	0.742
H3	-0.875	3.467	0.742
H4	0.000	-2.228	1.633
H5	0.875	-3.467	0.742
H6	-0.875	-3.467	0.742
C7	0.000	2.824	0.731
C8	0.000	-2.824	0.731
H9	0.000	2.463	-1.455
H10	0.000	-2.463	-1.455
C11	0.000	-0.636	-0.502
C12	0.000	0.636	-0.502
C13	0.000	1.953	-0.506
C14	0.000	-1.953	-0.506

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7587	1.7587	4.4563	5.8300	5.8300	1.0813	5.1322	3.0967	5.6165	3.5727	2.6632	2.1566	4.6964
H2	1.7587		1.7505	5.8300	6.9331	7.1506	1.0858	6.3512	2.5690	6.3842	4.3759	3.2132	2.1484	5.6297
H3	1.7587	1.7505		5.8300	7.1506	6.9331	1.0858	6.3512	2.5690	6.3842	4.3759	3.2132	2.1484	5.6297
H4	4.4563	5.8300	5.8300		1.7587	1.7587	5.1322	1.0813	5.6165	3.0967	2.6632	3.5727	4.6964	2.1566
H5	5.8300	6.9331	7.1506	1.7587		1.7505	6.3512	1.0858	6.3842	2.5690	3.2132	4.3759	5.6297	2.1484
H6	5.8300	7.1506	6.9331	1.7587	1.7505		6.3512	1.0858	6.3842	2.5690	3.2132	4.3759	5.6297	2.1484
C7	1.0813	1.0858	1.0858	5.1322	6.3512	6.3512		5.6482	2.2150	5.7214	3.6735	2.5111	1.5128	4.9344
C8	5.1322	6.3512	6.3512	1.0813	1.0858	1.0858	5.6482		5.7214	2.2150	2.5111	3.6735	4.9344	1.5128
H9	3.0967	2.5690	2.5690	5.6165	6.3842	6.3842	2.2150	5.7214		4.9269	3.2429	2.0605	1.0775	4.5171
H10	5.6165	6.3842	6.3842	3.0967	2.5690	2.5690	5.7214	2.2150	4.9269		2.0605	3.2429	4.5171	1.0775
C11	3.5727	4.3759	4.3759	2.6632	3.2132	3.2132	3.6735	2.5111	3.2429	2.0605		1.2727	2.5892	1.3165
C12	2.6632	3.2132	3.2132	3.5727	4.3759	4.3759	2.5111	3.6735	2.0605	3.2429	1.2727		1.3165	2.5892
C13	2.1566	2.1484	2.1484	4.6964	5.6297	5.6297	1.5128	4.9344	1.0775	4.5171	2.5892	1.3165		3.9057
C14	4.6964	5.6297	5.6297	2.1566	2.1484	2.1484	4.9344	1.5128	4.5171	1.0775	1.3165	2.5892	3.9057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.491	H1	C7	H3	108.491
H1	C7	C13	111.393	H2	C7	H3	107.431
H2	C7	C13	110.458	H3	C7	C13	110.458
H4	C8	H5	108.491	H4	C8	H6	108.491
H4	C8	C14	111.393	H5	C8	H6	107.431
H5	C8	C14	110.458	H6	C8	C14	110.458
C7	C13	H9	116.549	C7	C13	C12	124.995
C8	C14	H10	116.549	C8	C14	C11	124.995
H9	C13	C12	118.455	H10	C14	C11	118.455
C11	C12	C13	179.831	C12	C11	C14	179.831

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

using model chemistry: HF/SDD

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	0.198
2	H	0.189
3	H	0.189
4	H	0.198
5	H	0.189
6	H	0.189
7	C	-0.609
8	C	-0.609
9	H	0.209
10	H	0.209
11	C	-0.013
12	C	-0.013
13	C	-0.162
14	C	-0.162

<r²>	265.952
(<r²>)^1/2	16.308

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

using model chemistry: HF/SDD

States and conformations

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