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	hartrees
Energy at 0K	-232.209953
Energy at 298.15K	-232.216069
HF Energy	-231.694448
Nuclear repulsion energy	186.569960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3028	53.26
2	A₁	3129	3013	0.02
3	A₁	3012	2901	22.75
4	A₁	2128	2050	0.77
5	A₁	1538	1481	7.09
6	A₁	1455	1401	10.30
7	A₁	1395	1344	0.01
8	A₁	1128	1086	3.91
9	A₁	1090	1049	0.01
10	A₁	741	713	0.34
11	A₁	464	447	7.96
12	A₁	92	88	2.45
13	A₂	3098	2984	0.00
14	A₂	1519	1463	0.00
15	A₂	1083	1043	0.00
16	A₂	844	813	0.00
17	A₂	502	483	0.00
18	A₂	226	218	0.00
19	A₂	141	136	0.00
20	B₁	3098	2984	57.16
21	B₁	1520	1464	17.54
22	B₁	1080	1040	0.45
23	B₁	691	665	59.53
24	B₁	224	216	4.02
25	B₁	125	120	3.00
26	B₂	3144	3028	25.50
27	B₂	3129	3014	4.87
28	B₂	3011	2900	61.66
29	B₂	1646	1585	1.70
30	B₂	1530	1473	17.01
31	B₂	1454	1400	1.37
32	B₂	1310	1261	7.24
33	B₂	1112	1071	5.93
34	B₂	938	904	23.65
35	B₂	528	508	3.01
36	B₂	187	180	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.221	1.656
H2	0.893	3.511	0.786
H3	-0.893	3.511	0.786
H4	0.000	-2.221	1.656
H5	0.893	-3.511	0.786
H6	-0.893	-3.511	0.786
C7	0.000	2.859	0.757
C8	0.000	-2.859	0.757
H9	0.000	2.541	-1.478
H10	0.000	-2.541	-1.478
C11	0.000	-0.649	-0.529
C12	0.000	0.649	-0.529
C13	0.000	2.003	-0.519
C14	0.000	-2.003	-0.519

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7943	1.7943	4.4414	5.8659	5.8659	1.1030	5.1589	3.1503	5.7004	3.6068	2.6916	2.1862	4.7505
H2	1.7943		1.7862	5.8659	7.0224	7.2460	1.1062	6.4328	2.6204	6.5232	4.4536	3.2742	2.1860	5.7362
H3	1.7943	1.7862		5.8659	7.2460	7.0224	1.1062	6.4328	2.6204	6.5232	4.4536	3.2742	2.1860	5.7362
H4	4.4414	5.8659	5.8659		1.7943	1.7943	5.1589	1.1030	5.7004	3.1503	2.6916	3.6068	4.7505	2.1862
H5	5.8659	7.0224	7.2460	1.7943		1.7862	6.4328	1.1062	6.5232	2.6204	3.2742	4.4536	5.7362	2.1860
H6	5.8659	7.2460	7.0224	1.7943	1.7862		6.4328	1.1062	6.5232	2.6204	3.2742	4.4536	5.7362	2.1860
C7	1.1030	1.1062	1.1062	5.1589	6.4328	6.4328		5.7184	2.2571	5.8442	3.7363	2.5570	1.5369	5.0264
C8	5.1589	6.4328	6.4328	1.1030	1.1062	1.1062	5.7184		5.8442	2.2571	2.5570	3.7363	5.0264	1.5369
H9	3.1503	2.6204	2.6204	5.7004	6.5232	6.5232	2.2571	5.8442		5.0818	3.3280	2.1166	1.0995	4.6434
H10	5.7004	6.5232	6.5232	3.1503	2.6204	2.6204	5.8442	2.2571	5.0818		2.1166	3.3280	4.6434	1.0995
C11	3.6068	4.4536	4.4536	2.6916	3.2742	3.2742	3.7363	2.5570	3.3280	2.1166		1.2979	2.6515	1.3536
C12	2.6916	3.2742	3.2742	3.6068	4.4536	4.4536	2.5570	3.7363	2.1166	3.3280	1.2979		1.3536	2.6515
C13	2.1862	2.1860	2.1860	4.7505	5.7362	5.7362	1.5369	5.0264	1.0995	4.6434	2.6515	1.3536		4.0050
C14	4.7505	5.7362	5.7362	2.1862	2.1860	2.1860	5.0264	1.5369	4.6434	1.0995	1.3536	2.6515	4.0050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.621	H1	C7	H3	108.621
H1	C7	C13	110.748	H2	C7	H3	107.683
H2	C7	C13	110.540	H3	C7	C13	110.540
H4	C8	H5	108.621	H4	C8	H6	108.621
H4	C8	C14	110.748	H5	C8	H6	107.683
H5	C8	C14	110.540	H6	C8	C14	110.540
C7	C13	H9	116.804	C7	C13	C12	124.290
C8	C14	H10	116.804	C8	C14	C11	124.290
H9	C13	C12	118.906	H10	C14	C11	118.906
C11	C12	C13	179.588	C12	C11	C14	179.588

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

using model chemistry: MP2/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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All results from a given calculation for C6H8 ((Z)-hexa-2,3,4-triene)

using model chemistry: MP2/LANL2DZ

States and conformations

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