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	hartrees
Energy at 0K	-233.331332
Energy at 298.15K	-233.337601
Nuclear repulsion energy	188.507704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3037	52.71
2	A₁	3139	3017	3.63
3	A₁	3027	2909	15.72
4	A₁	2204	2119	1.30
5	A₁	1516	1457	10.57
6	A₁	1434	1378	15.42
7	A₁	1386	1332	0.04
8	A₁	1132	1088	4.22
9	A₁	1090	1048	0.58
10	A₁	757	728	0.08
11	A₁	469	451	7.31
12	A₁	93	90	2.85
13	A₂	3094	2974	0.00
14	A₂	1507	1448	0.00
15	A₂	1067	1025	0.00
16	A₂	873	839	0.00
17	A₂	564	543	0.00
18	A₂	233	224	0.00
19	A₂	138	133	0.00
20	B₁	3094	2974	58.86
21	B₁	1508	1449	26.18
22	B₁	1065	1023	0.03
23	B₁	729	701	66.24
24	B₁	236	226	5.17
25	B₁	124	119	3.53
26	B₂	3159	3037	19.17
27	B₂	3139	3017	0.06
28	B₂	3026	2909	78.17
29	B₂	1704	1638	0.81
30	B₂	1507	1448	24.10
31	B₂	1433	1377	0.28
32	B₂	1291	1241	10.88
33	B₂	1110	1067	4.49
34	B₂	946	909	44.93
35	B₂	564	542	3.96
36	B₂	209	201	0.65

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.241	1.647
H2	0.884	3.500	0.751
H3	-0.884	3.500	0.751
H4	0.000	-2.241	1.647
H5	0.884	-3.500	0.751
H6	-0.884	-3.500	0.751
C7	0.000	2.846	0.735
C8	0.000	-2.846	0.735
H9	0.000	2.502	-1.466
H10	0.000	-2.502	-1.466
C11	0.000	-0.641	-0.509
C12	0.000	0.641	-0.509
C13	0.000	1.977	-0.507
C14	0.000	-1.977	-0.507

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7806	1.7806	4.4811	5.8766	5.8766	1.0945	5.1674	3.1244	5.6730	3.5993	2.6844	2.1709	4.7362
H2	1.7806		1.7686	5.8766	6.9992	7.2192	1.0999	6.4067	2.5873	6.4586	4.4179	3.2463	2.1643	5.6886
H3	1.7806	1.7686		5.8766	7.2192	6.9992	1.0999	6.4067	2.5873	6.4586	4.4179	3.2463	2.1643	5.6886
H4	4.4811	5.8766	5.8766		1.7806	1.7806	5.1674	1.0945	5.6730	3.1244	2.6844	3.5993	4.7362	2.1709
H5	5.8766	6.9992	7.2192	1.7806		1.7686	6.4067	1.0999	6.4586	2.5873	3.2463	4.4179	5.6886	2.1643
H6	5.8766	7.2192	6.9992	1.7806	1.7686		6.4067	1.0999	6.4586	2.5873	3.2463	4.4179	5.6886	2.1643
C7	1.0945	1.0999	1.0999	5.1674	6.4067	6.4067		5.6915	2.2282	5.7829	3.7025	2.5311	1.5164	4.9804
C8	5.1674	6.4067	6.4067	1.0945	1.0999	1.0999	5.6915		5.7829	2.2282	2.5311	3.7025	4.9804	1.5164
H9	3.1244	2.5873	2.5873	5.6730	6.4586	6.4586	2.2282	5.7829		5.0033	3.2857	2.0921	1.0928	4.5802
H10	5.6730	6.4586	6.4586	3.1244	2.5873	2.5873	5.7829	2.2282	5.0033		2.0921	3.2857	4.5802	1.0928
C11	3.5993	4.4179	4.4179	2.6844	3.2463	3.2463	3.7025	2.5311	3.2857	2.0921		1.2829	2.6185	1.3356
C12	2.6844	3.2463	3.2463	3.5993	4.4179	4.4179	2.5311	3.7025	2.0921	3.2857	1.2829		1.3356	2.6185
C13	2.1709	2.1643	2.1643	4.7362	5.6886	5.6886	1.5164	4.9804	1.0928	4.5802	2.6185	1.3356		3.9541
C14	4.7362	5.6886	5.6886	2.1709	2.1643	2.1643	4.9804	1.5164	4.5802	1.0928	1.3356	2.6185	3.9541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.469	H1	C7	H3	108.469
H1	C7	C13	111.483	H2	C7	H3	107.023
H2	C7	C13	110.626	H3	C7	C13	110.626
H4	C8	H5	108.469	H4	C8	H6	108.469
H4	C8	C14	111.483	H5	C8	H6	107.023
H5	C8	C14	110.626	H6	C8	C14	110.626
C7	C13	H9	116.361	C7	C13	C12	125.002
C8	C14	H10	116.361	C8	C14	C11	125.002
H9	C13	C12	118.637	H10	C14	C11	118.637
C11	C12	C13	179.947	C12	C11	C14	179.947

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

using model chemistry: B3LYP/LANL2DZ

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	0.221
2	H	0.211
3	H	0.211
4	H	0.221
5	H	0.211
6	H	0.211
7	C	-0.670
8	C	-0.670
9	H	0.219
10	H	0.219
11	C	-0.002
12	C	-0.002
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/LANL2DZ

States and conformations

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