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	hartrees
Energy at 0K	-233.361691
Energy at 298.15K	-233.367983
HF Energy	-233.361691
Nuclear repulsion energy	191.246209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3024	20.41
2	A₁	3140	3004	4.01
3	A₁	3042	2910	13.72
4	A₁	2229	2133	2.39
5	A₁	1493	1428	9.07
6	A₁	1413	1351	6.72
7	A₁	1403	1342	0.05
8	A₁	1129	1080	1.70
9	A₁	1087	1040	1.41
10	A₁	773	739	0.43
11	A₁	475	455	8.27
12	A₁	101	96	1.93
13	A₂	3097	2963	0.00
14	A₂	1488	1423	0.00
15	A₂	1062	1016	0.00
16	A₂	861	824	0.00
17	A₂	561	537	0.00
18	A₂	246	236	0.00
19	A₂	120	114	0.00
20	B₁	3098	2963	28.90
21	B₁	1489	1424	13.45
22	B₁	1061	1015	1.98
23	B₁	717	686	40.23
24	B₁	227	217	4.81
25	B₁	95	91	2.93
26	B₂	3162	3024	7.75
27	B₂	3140	3004	4.08
28	B₂	3041	2909	60.12
29	B₂	1747	1672	0.38
30	B₂	1480	1415	19.52
31	B₂	1410	1348	6.36
32	B₂	1301	1245	19.66
33	B₂	1107	1059	0.30
34	B₂	945	904	44.36
35	B₂	577	552	2.88
36	B₂	225	216	0.59

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.147	1.634
H2	0.878	3.419	0.770
H3	-0.878	3.419	0.770
H4	0.000	-2.147	1.634
H5	0.878	-3.419	0.770
H6	-0.878	-3.419	0.770
C7	0.000	2.771	0.742
C8	0.000	-2.771	0.742
H9	0.000	2.467	-1.453
H10	0.000	-2.467	-1.453
C11	0.000	-0.631	-0.524
C12	0.000	0.631	-0.524
C13	0.000	1.940	-0.505
C14	0.000	-1.940	-0.505

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7706	1.7706	4.2941	5.7006	5.7006	1.0880	4.9978	3.1034	5.5516	3.5180	2.6368	2.1485	4.6127
H2	1.7706		1.7564	5.7006	6.8378	7.0598	1.0919	6.2516	2.5728	6.3529	4.3418	3.1962	2.1408	5.5780
H3	1.7706	1.7564		5.7006	7.0598	6.8378	1.0919	6.2516	2.5728	6.3529	4.3418	3.1962	2.1408	5.5780
H4	4.2941	5.7006	5.7006		1.7706	1.7706	4.9978	1.0880	5.5516	3.1034	2.6368	3.5180	4.6127	2.1485
H5	5.7006	6.8378	7.0598	1.7706		1.7564	6.2516	1.0919	6.3529	2.5728	3.1962	4.3418	5.5780	2.1408
H6	5.7006	7.0598	6.8378	1.7706	1.7564		6.2516	1.0919	6.3529	2.5728	3.1962	4.3418	5.5780	2.1408
C7	1.0880	1.0919	1.0919	4.9978	6.2516	6.2516		5.5412	2.2162	5.6792	3.6301	2.4858	1.4982	4.8729
C8	4.9978	6.2516	6.2516	1.0880	1.0919	1.0919	5.5412		5.6792	2.2162	2.4858	3.6301	4.8729	1.4982
H9	3.1034	2.5728	2.5728	5.5516	6.3529	6.3529	2.2162	5.6792		4.9343	3.2349	2.0574	1.0851	4.5081
H10	5.5516	6.3529	6.3529	3.1034	2.5728	2.5728	5.6792	2.2162	4.9343		2.0574	3.2349	4.5081	1.0851
C11	3.5180	4.3418	4.3418	2.6368	3.1962	3.1962	3.6301	2.4858	3.2349	2.0574		1.2629	2.5716	1.3087
C12	2.6368	3.1962	3.1962	3.5180	4.3418	4.3418	2.4858	3.6301	2.0574	3.2349	1.2629		1.3087	2.5716
C13	2.1485	2.1408	2.1408	4.6127	5.5780	5.5780	1.4982	4.8729	1.0851	4.5081	2.5716	1.3087		3.8801
C14	4.6127	5.5780	5.5780	2.1485	2.1408	2.1408	4.8729	1.4982	4.5081	1.0851	1.3087	2.5716	3.8801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.628	H1	C7	H3	108.628
H1	C7	C13	111.363	H2	C7	H3	107.079
H2	C7	C13	110.508	H3	C7	C13	110.508
H4	C8	H5	108.628	H4	C8	H6	108.628
H4	C8	C14	111.363	H5	C8	H6	107.079
H5	C8	C14	110.508	H6	C8	C14	110.508
C7	C13	H9	117.267	C7	C13	C12	124.514
C8	C14	H10	117.267	C8	C14	C11	124.514
H9	C13	C12	118.219	H10	C14	C11	118.219
C11	C12	C13	179.154	C12	C11	C14	179.154

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.248
2	H	0.259
3	H	0.259
4	H	0.248
5	H	0.259
6	H	0.259
7	C	-0.777
8	C	-0.777
9	H	0.262
10	H	0.262
11	C	0.323
12	C	0.323
13	C	-0.575
14	C	-0.575

<r²>	262.106
(<r²>)^1/2	16.190

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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