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	hartrees
Energy at 0K	-232.028530
Energy at 298.15K	-232.034824
Nuclear repulsion energy	190.536335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3097	3039	12.27
2	A₁	3061	3003	8.06
3	A₁	2971	2915	8.21
4	A₁	2209	2167	1.82
5	A₁	1440	1413	8.35
6	A₁	1355	1329	2.89
7	A₁	1333	1308	7.02
8	A₁	1125	1104	1.44
9	A₁	1037	1018	1.07
10	A₁	759	745	0.01
11	A₁	465	456	5.05
12	A₁	96	94	1.36
13	A₂	3033	2976	0.00
14	A₂	1418	1391	0.00
15	A₂	997	978	0.00
16	A₂	827	811	0.00
17	A₂	609	598	0.00
18	A₂	227	223	0.00
19	A₂	156	153	0.00
20	B₁	3033	2976	17.92
21	B₁	1419	1392	17.82
22	B₁	995	976	0.00
23	B₁	687	674	47.44
24	B₁	253	248	0.83
25	B₁	135	132	3.19
26	B₂	3097	3039	3.36
27	B₂	3061	3004	0.12
28	B₂	2970	2915	39.24
29	B₂	1722	1690	3.80
30	B₂	1421	1394	18.04
31	B₂	1342	1316	0.94
32	B₂	1231	1208	19.50
33	B₂	1088	1068	0.00
34	B₂	929	912	59.24
35	B₂	569	558	4.84
36	B₂	220	216	1.05

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.190	1.635
H2	0.884	3.466	0.745
H3	-0.884	3.466	0.745
H4	0.000	-2.190	1.635
H5	0.884	-3.466	0.745
H6	-0.884	-3.466	0.745
C7	0.000	2.803	0.721
C8	0.000	-2.803	0.721
H9	0.000	2.479	-1.467
H10	0.000	-2.479	-1.467
C11	0.000	-0.635	-0.499
C12	0.000	0.635	-0.499
C13	0.000	1.956	-0.499
C14	0.000	-1.956	-0.499

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7892	1.7892	4.3808	5.7941	5.7941	1.1001	5.0761	3.1161	5.6065	3.5410	2.6411	2.1467	4.6636
H2	1.7892		1.7679	5.7941	6.9326	7.1545	1.1056	6.3311	2.5791	6.4052	4.3761	3.2166	2.1468	5.6332
H3	1.7892	1.7679		5.7941	7.1545	6.9326	1.1056	6.3311	2.5791	6.4052	4.3761	3.2166	2.1468	5.6332
H4	4.3808	5.7941	5.7941		1.7892	1.7892	5.0761	1.1001	5.6065	3.1161	2.6411	3.5410	4.6636	2.1467
H5	5.7941	6.9326	7.1545	1.7892		1.7679	6.3311	1.1056	6.4052	2.5791	3.2166	4.3761	5.6332	2.1468
H6	5.7941	7.1545	6.9326	1.7892	1.7679		6.3311	1.1056	6.4052	2.5791	3.2166	4.3761	5.6332	2.1468
C7	1.1001	1.1056	1.1056	5.0761	6.3311	6.3311		5.6054	2.2125	5.7174	3.6479	2.4877	1.4848	4.9129
C8	5.0761	6.3311	6.3311	1.1001	1.1056	1.1056	5.6054		5.7174	2.2125	2.4877	3.6479	4.9129	1.4848
H9	3.1161	2.5791	2.5791	5.6065	6.4052	6.4052	2.2125	5.7174		4.9584	3.2612	2.0830	1.1009	4.5401
H10	5.6065	6.4052	6.4052	3.1161	2.5791	2.5791	5.7174	2.2125	4.9584		2.0830	3.2612	4.5401	1.1009
C11	3.5410	4.3761	4.3761	2.6411	3.2166	3.2166	3.6479	2.4877	3.2612	2.0830		1.2699	2.5912	1.3213
C12	2.6411	3.2166	3.2166	3.5410	4.3761	4.3761	2.4877	3.6479	2.0830	3.2612	1.2699		1.3213	2.5912
C13	2.1467	2.1468	2.1468	4.6636	5.6332	5.6332	1.4848	4.9129	1.1009	4.5401	2.5912	1.3213		3.9126
C14	4.6636	5.6332	5.6332	2.1467	2.1468	2.1468	4.9129	1.4848	4.5401	1.1009	1.3213	2.5912	3.9126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.420	H1	C7	H3	108.420
H1	C7	C13	111.428	H2	C7	H3	106.173
H2	C7	C13	111.102	H3	C7	C13	111.102
H4	C8	H5	108.420	H4	C8	H6	108.420
H4	C8	C14	111.428	H5	C8	H6	106.173
H5	C8	C14	111.102	H6	C8	C14	111.102
C7	C13	H9	116.886	C7	C13	C12	124.779
C8	C14	H10	116.886	C8	C14	C11	124.779
H9	C13	C12	118.334	H10	C14	C11	118.334
C11	C12	C13	179.975	C12	C11	C14	179.975

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

using model chemistry: LSDA/6-31G**

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	0.155
2	H	0.159
3	H	0.159
4	H	0.155
5	H	0.159
6	H	0.159
7	C	-0.451
8	C	-0.451
9	H	0.144
10	H	0.144
11	C	0.199
12	C	0.199
13	C	-0.366
14	C	-0.366

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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