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	hartrees
Energy at 0K	-233.331523
Energy at 298.15K	-233.337795
Nuclear repulsion energy	188.496435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3038	53.12
2	A₁	3139	3017	3.25
3	A₁	3027	2910	15.91
4	A₁	2203	2118	1.34
5	A₁	1516	1457	10.54
6	A₁	1434	1379	15.41
7	A₁	1386	1332	0.04
8	A₁	1132	1088	4.20
9	A₁	1090	1048	0.59
10	A₁	757	728	0.08
11	A₁	469	451	7.29
12	A₁	93	89	2.84
13	A₂	3094	2974	0.00
14	A₂	1506	1448	0.00
15	A₂	1067	1025	0.00
16	A₂	873	840	0.00
17	A₂	564	542	0.00
18	A₂	233	224	0.00
19	A₂	138	133	0.00
20	B₁	3094	2974	58.87
21	B₁	1507	1449	26.27
22	B₁	1065	1023	0.03
23	B₁	729	701	65.76
24	B₁	236	227	5.18
25	B₁	124	119	3.49
26	B₂	3160	3037	19.45
27	B₂	3140	3018	0.09
28	B₂	3026	2909	78.46
29	B₂	1703	1637	0.84
30	B₂	1506	1448	24.05
31	B₂	1433	1377	0.30
32	B₂	1291	1241	10.98
33	B₂	1110	1067	4.51
34	B₂	946	909	44.98
35	B₂	563	542	3.92
36	B₂	209	201	0.64

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.239	1.647
H2	0.884	3.499	0.752
H3	-0.884	3.499	0.752
H4	0.000	-2.239	1.647
H5	0.884	-3.499	0.752
H6	-0.884	-3.499	0.752
C7	0.000	2.845	0.736
C8	0.000	-2.845	0.736
H9	0.000	2.502	-1.466
H10	0.000	-2.502	-1.466
C11	0.000	-0.642	-0.509
C12	0.000	0.642	-0.509
C13	0.000	1.977	-0.508
C14	0.000	-1.977	-0.508

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7806	1.7806	4.4787	5.8748	5.8748	1.0945	5.1657	3.1245	5.6725	3.5988	2.6842	2.1710	4.7355
H2	1.7806		1.7686	5.8748	6.9983	7.2183	1.0999	6.4057	2.5876	6.4592	4.4180	3.2465	2.1645	5.6887
H3	1.7806	1.7686		5.8748	7.2183	6.9983	1.0999	6.4057	2.5876	6.4592	4.4180	3.2465	2.1645	5.6887
H4	4.4787	5.8748	5.8748		1.7806	1.7806	5.1657	1.0945	5.6725	3.1245	2.6842	3.5988	4.7355	2.1710
H5	5.8748	6.9983	7.2183	1.7806		1.7686	6.4057	1.0999	6.4592	2.5876	3.2465	4.4180	5.6887	2.1645
H6	5.8748	7.2183	6.9983	1.7806	1.7686		6.4057	1.0999	6.4592	2.5876	3.2465	4.4180	5.6887	2.1645
C7	1.0945	1.0999	1.0999	5.1657	6.4057	6.4057		5.6905	2.2284	5.7832	3.7025	2.5313	1.5165	4.9803
C8	5.1657	6.4057	6.4057	1.0945	1.0999	1.0999	5.6905		5.7832	2.2284	2.5313	3.7025	4.9803	1.5165
H9	3.1245	2.5876	2.5876	5.6725	6.4592	6.4592	2.2284	5.7832		5.0048	3.2862	2.0923	1.0927	4.5811
H10	5.6725	6.4592	6.4592	3.1245	2.5876	2.5876	5.7832	2.2284	5.0048		2.0923	3.2862	4.5811	1.0927
C11	3.5988	4.4180	4.4180	2.6842	3.2465	3.2465	3.7025	2.5313	3.2862	2.0923		1.2830	2.6189	1.3358
C12	2.6842	3.2465	3.2465	3.5988	4.4180	4.4180	2.5313	3.7025	2.0923	3.2862	1.2830		1.3358	2.6189
C13	2.1710	2.1645	2.1645	4.7355	5.6887	5.6887	1.5165	4.9803	1.0927	4.5811	2.6189	1.3358		3.9547
C14	4.7355	5.6887	5.6887	2.1710	2.1645	2.1645	4.9803	1.5165	4.5811	1.0927	1.3358	2.6189	3.9547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.467	H1	C7	H3	108.467
H1	C7	C13	111.475	H2	C7	H3	107.023
H2	C7	C13	110.633	H3	C7	C13	110.633
H4	C8	H5	108.467	H4	C8	H6	108.467
H4	C8	C14	111.475	H5	C8	H6	107.023
H5	C8	C14	110.633	H6	C8	C14	110.633
C7	C13	H9	116.369	C7	C13	C12	124.987
C8	C14	H10	116.369	C8	C14	C11	124.987
H9	C13	C12	118.644	H10	C14	C11	118.644
C11	C12	C13	179.925	C12	C11	C14	179.925

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

using model chemistry: B3LYP/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	0.220
2	H	0.210
3	H	0.210
4	H	0.220
5	H	0.210
6	H	0.210
7	C	-0.667
8	C	-0.667
9	H	0.218
10	H	0.218
11	C	-0.001
12	C	-0.001
13	C	-0.190
14	C	-0.190

<r²>	269.801
(<r²>)^1/2	16.426

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

using model chemistry: B3LYP/SDD

States and conformations

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