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	hartrees
Energy at 0K	-231.016772
Energy at 298.15K	-231.023106
HF Energy	-230.480771
Nuclear repulsion energy	189.050483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3015	25.48
2	A₁	3150	2997	3.71
3	A₁	3073	2923	10.41
4	A₁	2171	2065	0.21
5	A₁	1596	1519	4.48
6	A₁	1487	1415	6.90
7	A₁	1428	1358	0.11
8	A₁	1141	1086	2.64
9	A₁	1087	1034	0.38
10	A₁	761	724	0.32
11	A₁	476	453	5.37
12	A₁	89	84	1.46
13	A₂	3132	2979	0.00
14	A₂	1585	1507	0.00
15	A₂	1117	1062	0.00
16	A₂	883	840	0.00
17	A₂	240	229	0.00
18	A₂	141	134	0.00
19	B₁	3132	2980	34.66
20	B₁	1585	1508	13.10
21	B₁	1115	1061	0.04
22	B₁	730	694	52.94
23	B₁	167	159	1.79
24	B₁	110	105	1.69
25	B₂	3169	3015	12.13
26	B₂	3151	2997	0.03
27	B₂	3073	2923	32.48
28	B₂	1675	1593	2.24
29	B₂	1585	1508	9.21
30	B₂	1481	1409	5.90
31	B₂	1353	1287	10.46
32	B₂	1125	1071	14.85
33	B₂	930	884	13.78
34	B₂	537	510	3.07
35	B₂	161	153	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.179	1.636
H2	0.887	3.464	0.778
H3	-0.887	3.464	0.778
H4	0.000	-2.179	1.636
H5	0.887	-3.464	0.778
H6	-0.887	-3.464	0.778
C7	0.000	2.819	0.749
C8	0.000	-2.819	0.749
H9	0.000	2.510	-1.462
H10	0.000	-2.510	-1.462
C11	0.000	-0.638	-0.521
C12	0.000	0.638	-0.521
C13	0.000	1.968	-0.516
C14	0.000	-1.968	-0.516

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7819	1.7819	4.3575	5.7762	5.7762	1.0941	5.0762	3.1159	5.6200	3.5474	2.6509	2.1621	4.6716
H2	1.7819		1.7741	5.7762	6.9281	7.1516	1.0969	6.3458	2.5914	6.4417	4.3929	3.2346	2.1678	5.6538
H3	1.7819	1.7741		5.7762	7.1516	6.9281	1.0969	6.3458	2.5914	6.4417	4.3929	3.2346	2.1678	5.6538
H4	4.3575	5.7762	5.7762		1.7819	1.7819	5.0762	1.0941	5.6200	3.1159	2.6509	3.5474	4.6716	2.1621
H5	5.7762	6.9281	7.1516	1.7819		1.7741	6.3458	1.0969	6.4417	2.5914	3.2346	4.3929	5.6538	2.1678
H6	5.7762	7.1516	6.9281	1.7819	1.7741		6.3458	1.0969	6.4417	2.5914	3.2346	4.3929	5.6538	2.1678
C7	1.0941	1.0969	1.0969	5.0762	6.3458	6.3458		5.6388	2.2329	5.7701	3.6829	2.5245	1.5249	4.9515
C8	5.0762	6.3458	6.3458	1.0941	1.0969	1.0969	5.6388		5.7701	2.2329	2.5245	3.6829	4.9515	1.5249
H9	3.1159	2.5914	2.5914	5.6200	6.4417	6.4417	2.2329	5.7701		5.0202	3.2854	2.0958	1.0908	4.5768
H10	5.6200	6.4417	6.4417	3.1159	2.5914	2.5914	5.7701	2.2329	5.0202		2.0958	3.2854	4.5768	1.0908
C11	3.5474	4.3929	4.3929	2.6509	3.2346	3.2346	3.6829	2.5245	3.2854	2.0958		1.2752	2.6054	1.3302
C12	2.6509	3.2346	3.2346	3.5474	4.3929	4.3929	2.5245	3.6829	2.0958	3.2854	1.2752		1.3302	2.6054
C13	2.1621	2.1678	2.1678	4.6716	5.6538	5.6538	1.5249	4.9515	1.0908	4.5768	2.6054	1.3302		3.9355
C14	4.6716	5.6538	5.6538	2.1621	2.1678	2.1678	4.9515	1.5249	4.5768	1.0908	1.3302	2.6054	3.9355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.834	H1	C7	H3	108.834
H1	C7	C13	110.203	H2	C7	H3	107.933
H2	C7	C13	110.488	H3	C7	C13	110.488
H4	C8	H5	108.834	H4	C8	H6	108.834
H4	C8	C14	110.203	H5	C8	H6	107.933
H5	C8	C14	110.488	H6	C8	C14	110.488
C7	C13	H9	116.233	C7	C13	C12	124.173
C8	C14	H10	116.233	C8	C14	C11	124.173
H9	C13	C12	119.594	H10	C14	C11	119.594
C11	C12	C13	179.780	C12	C11	C14	179.780

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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