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	hartrees
Energy at 0K	-232.589702
Energy at 298.15K	-232.595934
HF Energy	-231.784700
Nuclear repulsion energy	188.784126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3047	15.63
2	A₁	3175	3024	6.24
3	A₁	3072	2926	14.41
4	A₁	2167	2064	1.43
5	A₁	1490	1420	6.11
6	A₁	1403	1336	2.91
7	A₁	1376	1311	0.15
8	A₁	1137	1083	1.27
9	A₁	1067	1017	1.08
10	A₁	764	727	0.32
11	A₁	468	446	6.44
12	A₁	93	89	1.27
13	A₂	3154	3004	0.00
14	A₂	1476	1406	0.00
15	A₂	1042	992	0.00
16	A₂	836	797	0.00
17	A₂	518	493	0.00
18	A₂	227	216	0.00
19	A₂	152	145	0.00
20	B₁	3154	3004	28.18
21	B₁	1477	1407	11.12
22	B₁	1038	989	0.70
23	B₁	690	657	39.41
24	B₁	233	222	1.59
25	B₁	133	127	2.44
26	B₂	3199	3047	10.79
27	B₂	3176	3025	0.08
28	B₂	3072	2926	50.12
29	B₂	1704	1623	6.00
30	B₂	1478	1408	12.47
31	B₂	1395	1329	12.09
32	B₂	1272	1212	15.07
33	B₂	1107	1054	0.45
34	B₂	949	904	29.03
35	B₂	539	513	2.90
36	B₂	199	189	0.41

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.176	1.642
H2	0.889	3.469	0.778
H3	-0.889	3.469	0.778
H4	0.000	-2.176	1.642
H5	0.889	-3.469	0.778
H6	-0.889	-3.469	0.778
C7	0.000	2.814	0.745
C8	0.000	-2.814	0.745
H9	0.000	2.509	-1.476
H10	0.000	-2.509	-1.476
C11	0.000	-0.643	-0.520
C12	0.000	0.643	-0.520
C13	0.000	1.981	-0.512
C14	0.000	-1.981	-0.512

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7915	1.7915	4.3518	5.7797	5.7797	1.1005	5.0700	3.1353	5.6273	3.5525	2.6503	2.1620	4.6811
H2	1.7915		1.7776	5.7797	6.9387	7.1628	1.1046	6.3463	2.6059	6.4505	4.4030	3.2347	2.1607	5.6704
H3	1.7915	1.7776		5.7797	7.1628	6.9387	1.1046	6.3463	2.6059	6.4505	4.4030	3.2347	2.1607	5.6704
H4	4.3518	5.7797	5.7797		1.7915	1.7915	5.0700	1.1005	5.6273	3.1353	2.6503	3.5525	4.6811	2.1620
H5	5.7797	6.9387	7.1628	1.7915		1.7776	6.3463	1.1046	6.4505	2.6059	3.2347	4.4030	5.6704	2.1607
H6	5.7797	7.1628	6.9387	1.7915	1.7776		6.3463	1.1046	6.4505	2.6059	3.2347	4.4030	5.6704	2.1607
C7	1.1005	1.1046	1.1046	5.0700	6.3463	6.3463		5.6286	2.2420	5.7680	3.6817	2.5132	1.5082	4.9569
C8	5.0700	6.3463	6.3463	1.1005	1.1046	1.1046	5.6286		5.7680	2.2420	2.5132	3.6817	4.9569	1.5082
H9	3.1353	2.6059	2.6059	5.6273	6.4505	6.4505	2.2420	5.7680		5.0179	3.2936	2.0964	1.0996	4.5919
H10	5.6273	6.4505	6.4505	3.1353	2.6059	2.6059	5.7680	2.2420	5.0179		2.0964	3.2936	4.5919	1.0996
C11	3.5525	4.4030	4.4030	2.6503	3.2347	3.2347	3.6817	2.5132	3.2936	2.0964		1.2860	2.6236	1.3376
C12	2.6503	3.2347	3.2347	3.5525	4.4030	4.4030	2.5132	3.6817	2.0964	3.2936	1.2860		1.3376	2.6236
C13	2.1620	2.1607	2.1607	4.6811	5.6704	5.6704	1.5082	4.9569	1.0996	4.5919	2.6236	1.3376		3.9612
C14	4.6811	5.6704	5.6704	2.1620	2.1607	2.1607	4.9569	1.5082	4.5919	1.0996	1.3376	2.6236	3.9612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.669	H1	C7	H3	108.669
H1	C7	C13	110.983	H2	C7	H3	107.152
H2	C7	C13	110.628	H3	C7	C13	110.628
H4	C8	H5	108.669	H4	C8	H6	108.669
H4	C8	C14	110.983	H5	C8	H6	107.152
H5	C8	C14	110.628	H6	C8	C14	110.628
C7	C13	H9	117.722	C7	C13	C12	123.938
C8	C14	H10	117.722	C8	C14	C11	123.938
H9	C13	C12	118.340	H10	C14	C11	118.340
C11	C12	C13	179.621	C12	C11	C14	179.621

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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