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	hartrees
Energy at 0K	-233.246760
Energy at 298.15K	-233.252996
HF Energy	-233.246760
Nuclear repulsion energy	188.615245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3060	3035	41.55
2	A₁	3036	3012	11.71
3	A₁	2949	2925	13.15
4	A₁	2140	2123	1.02
5	A₁	1486	1474	4.47
6	A₁	1392	1381	1.29
7	A₁	1367	1356	0.42
8	A₁	1091	1083	2.17
9	A₁	1061	1053	0.50
10	A₁	748	742	0.32
11	A₁	462	458	5.00
12	A₁	97	96	1.03
13	A₂	2987	2963	0.00
14	A₂	1471	1460	0.00
15	A₂	1028	1020	0.00
16	A₂	825	819	0.00
17	A₂	602	597	0.00
18	A₂	224	222	0.00
19	A₂	147	146	0.00
20	B₁	2987	2963	53.21
21	B₁	1472	1460	9.24
22	B₁	1024	1015	0.13
23	B₁	680	675	35.71
24	B₁	248	246	0.82
25	B₁	129	128	2.02
26	B₂	3059	3035	14.91
27	B₂	3037	3012	4.21
28	B₂	2948	2924	86.65
29	B₂	1667	1653	4.06
30	B₂	1474	1462	10.53
31	B₂	1389	1378	16.02
32	B₂	1273	1263	24.25
33	B₂	1075	1066	3.09
34	B₂	913	906	35.58
35	B₂	555	551	3.07
36	B₂	220	218	0.58

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.233	1.652
H2	0.887	3.502	0.756
H3	-0.887	3.502	0.756
H4	0.000	-2.233	1.652
H5	0.887	-3.502	0.756
H6	-0.887	-3.502	0.756
C7	0.000	2.843	0.737
C8	0.000	-2.843	0.737
H9	0.000	2.504	-1.470
H10	0.000	-2.504	-1.470
C11	0.000	-0.640	-0.511
C12	0.000	0.640	-0.511
C13	0.000	1.972	-0.508
C14	0.000	-1.972	-0.508

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7890	1.7890	4.4668	5.8729	5.8729	1.0999	5.1583	3.1333	5.6734	3.5965	2.6869	2.1754	4.7272
H2	1.7890		1.7735	5.8729	7.0050	7.2260	1.1052	6.4072	2.5950	6.4665	4.4214	3.2537	2.1737	5.6876
H3	1.7890	1.7735		5.8729	7.2260	7.0050	1.1052	6.4072	2.5950	6.4665	4.4214	3.2537	2.1737	5.6876
H4	4.4668	5.8729	5.8729		1.7890	1.7890	5.1583	1.0999	5.6734	3.1333	2.6869	3.5965	4.7272	2.1754
H5	5.8729	7.0050	7.2260	1.7890		1.7735	6.4072	1.1052	6.4665	2.5950	3.2537	4.4214	5.6876	2.1737
H6	5.8729	7.2260	7.0050	1.7890	1.7735		6.4072	1.1052	6.4665	2.5950	3.2537	4.4214	5.6876	2.1737
C7	1.0999	1.1052	1.1052	5.1583	6.4072	6.4072		5.6861	2.2320	5.7844	3.6996	2.5322	1.5189	4.9729
C8	5.1583	6.4072	6.4072	1.0999	1.1052	1.1052	5.6861		5.7844	2.2320	2.5322	3.6996	4.9729	1.5189
H9	3.1333	2.5950	2.5950	5.6734	6.4665	6.4665	2.2320	5.7844		5.0081	3.2866	2.0962	1.0995	4.5780
H10	5.6734	6.4665	6.4665	3.1333	2.5950	2.5950	5.7844	2.2320	5.0081		2.0962	3.2866	4.5780	1.0995
C11	3.5965	4.4214	4.4214	2.6869	3.2537	3.2537	3.6996	2.5322	3.2866	2.0962		1.2794	2.6114	1.3320
C12	2.6869	3.2537	3.2537	3.5965	4.4214	4.4214	2.5322	3.6996	2.0962	3.2866	1.2794		1.3320	2.6114
C13	2.1754	2.1737	2.1737	4.7272	5.6876	5.6876	1.5189	4.9729	1.0995	4.5780	2.6114	1.3320		3.9434
C14	4.7272	5.6876	5.6876	2.1754	2.1737	2.1737	4.9729	1.5189	4.5780	1.0995	1.3320	2.6114	3.9434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.448	H1	C7	H3	108.448
H1	C7	C13	111.331	H2	C7	H3	106.705
H2	C7	C13	110.875	H3	C7	C13	110.875
H4	C8	H5	108.448	H4	C8	H6	108.448
H4	C8	C14	111.331	H5	C8	H6	106.705
H5	C8	C14	110.875	H6	C8	C14	110.875
C7	C13	H9	116.034	C7	C13	C12	125.167
C8	C14	H10	116.034	C8	C14	C11	125.167
H9	C13	C12	118.799	H10	C14	C11	118.799
C11	C12	C13	179.841	C12	C11	C14	179.841

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

using model chemistry: BLYP/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	0.146
2	H	0.146
3	H	0.146
4	H	0.146
5	H	0.146
6	H	0.146
7	C	-0.425
8	C	-0.425
9	H	0.131
10	H	0.131
11	C	0.239
12	C	0.239
13	C	-0.383
14	C	-0.383

<r²>	269.383
(<r²>)^1/2	16.413

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

using model chemistry: BLYP/6-31G*

States and conformations

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