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	hartrees
Energy at 0K	-232.720538
Energy at 298.15K	-232.726830
HF Energy	-231.796993
Nuclear repulsion energy	190.687405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3038	11.11
2	A₁	3192	3015	4.64
3	A₁	3094	2922	9.17
4	A₁	2198	2076	0.75
5	A₁	1522	1438	5.57
6	A₁	1420	1342	4.82
7	A₁	1393	1316	0.00
8	A₁	1139	1076	1.42
9	A₁	1081	1021	1.14
10	A₁	767	725	0.37
11	A₁	472	446	6.33
12	A₁	93	88	1.10
13	A₂	3169	2993	0.00
14	A₂	1509	1425	0.00
15	A₂	1057	999	0.00
16	A₂	860	812	0.00
17	A₂	541	511	0.00
18	A₂	230	217	0.00
19	A₂	156	147	0.00
20	B₁	3169	2993	19.67
21	B₁	1510	1426	10.37
22	B₁	1054	996	0.39
23	B₁	708	668	34.77
24	B₁	239	226	1.63
25	B₁	135	128	2.13
26	B₂	3216	3038	5.87
27	B₂	3192	3015	0.21
28	B₂	3094	2922	30.58
29	B₂	1713	1618	6.87
30	B₂	1511	1427	11.10
31	B₂	1417	1339	9.60
32	B₂	1290	1219	14.48
33	B₂	1111	1049	1.77
34	B₂	953	900	28.66
35	B₂	543	513	2.94
36	B₂	197	186	0.35

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.147	1.629
H2	0.879	3.431	0.779
H3	-0.879	3.431	0.779
H4	0.000	-2.147	1.629
H5	0.879	-3.431	0.779
H6	-0.879	-3.431	0.779
C7	0.000	2.782	0.744
C8	0.000	-2.782	0.744
H9	0.000	2.487	-1.459
H10	0.000	-2.487	-1.459
C11	0.000	-0.634	-0.522
C12	0.000	0.634	-0.522
C13	0.000	1.955	-0.510
C14	0.000	-1.955	-0.510

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7730	1.7730	4.2941	5.7103	5.7103	1.0892	5.0077	3.1067	5.5688	3.5158	2.6297	2.1478	4.6265
H2	1.7730		1.7582	5.7103	6.8616	7.0833	1.0932	6.2747	2.5830	6.3878	4.3576	3.2073	2.1476	5.6075
H3	1.7730	1.7582		5.7103	7.0833	6.8616	1.0932	6.2747	2.5830	6.3878	4.3576	3.2073	2.1476	5.6075
H4	4.2941	5.7103	5.7103		1.7730	1.7730	5.0077	1.0892	5.5688	3.1067	2.6297	3.5158	4.6265	2.1478
H5	5.7103	6.8616	7.0833	1.7730		1.7582	6.2747	1.0932	6.3878	2.5830	3.2073	4.3576	5.6075	2.1476
H6	5.7103	7.0833	6.8616	1.7730	1.7582		6.2747	1.0932	6.3878	2.5830	3.2073	4.3576	5.6075	2.1476
C7	1.0892	1.0932	1.0932	5.0077	6.2747	6.2747		5.5637	2.2226	5.7110	3.6429	2.4930	1.5020	4.9003
C8	5.0077	6.2747	6.2747	1.0892	1.0932	1.0932	5.5637		5.7110	2.2226	2.4930	3.6429	4.9003	1.5020
H9	3.1067	2.5830	2.5830	5.5688	6.3878	6.3878	2.2226	5.7110		4.9744	3.2589	2.0766	1.0877	4.5426
H10	5.5688	6.3878	6.3878	3.1067	2.5830	2.5830	5.7110	2.2226	4.9744		2.0766	3.2589	4.5426	1.0877
C11	3.5158	4.3576	4.3576	2.6297	3.2073	3.2073	3.6429	2.4930	3.2589	2.0766		1.2682	2.5894	1.3212
C12	2.6297	3.2073	3.2073	3.5158	4.3576	4.3576	2.4930	3.6429	2.0766	3.2589	1.2682		1.3212	2.5894
C13	2.1478	2.1476	2.1476	4.6265	5.6075	5.6075	1.5020	4.9003	1.0877	4.5426	2.5894	1.3212		3.9105
C14	4.6265	5.6075	5.6075	2.1478	2.1476	2.1476	4.9003	1.5020	4.5426	1.0877	1.3212	2.5894	3.9105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.657	H1	C7	H3	108.657
H1	C7	C13	110.961	H2	C7	H3	107.049
H2	C7	C13	110.700	H3	C7	C13	110.700
H4	C8	H5	108.657	H4	C8	H6	108.657
H4	C8	C14	110.961	H5	C8	H6	107.049
H5	C8	C14	110.700	H6	C8	C14	110.700
C7	C13	H9	117.334	C7	C13	C12	123.896
C8	C14	H10	117.334	C8	C14	C11	123.896
H9	C13	C12	118.770	H10	C14	C11	118.770
C11	C12	C13	179.494	C12	C11	C14	179.494

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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