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	hartrees
Energy at 0K	-309.631936
Energy at 298.15K	-309.639660
HF Energy	-309.631936
Nuclear repulsion energy	323.569478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3034	0.00
2	A₁	1722	1662	0.00
3	A₁	1229	1186	0.00
4	A₁	893	862	0.00
5	A₁	783	756	0.00
6	A₁	171	165	0.00
7	A₂	3108	2999	0.00
8	A₂	1377	1329	0.00
9	A₂	1004	969	0.00
10	A₂	936	903	0.00
11	A₂	226	218	0.00
12	B₁	3118	3009	0.00
13	B₁	1466	1415	0.00
14	B₁	1043	1007	0.00
15	B₁	976	942	0.00
16	B₁	670	646	0.00
17	B₁	256	247	0.00
18	B₂	3129	3019	42.31
19	B₂	1697	1638	0.80
20	B₂	1237	1193	0.84
21	B₂	690	666	68.61
22	B₂	281	271	0.86
23	E	3137	3027	81.16
23	E	3137	3027	81.16
24	E	3112	3003	1.46
24	E	3112	3003	1.46
25	E	1693	1634	1.78
25	E	1693	1634	1.78
26	E	1429	1379	0.00
26	E	1429	1379	0.00
27	E	1248	1204	1.07
27	E	1248	1204	1.07
28	E	996	961	0.79
28	E	996	961	0.79
29	E	959	926	1.88
29	E	959	926	1.88
30	E	816	787	16.19
30	E	816	787	16.19
31	E	643	621	15.72
31	E	643	621	15.72
32	E	355	342	0.80
32	E	355	342	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	1.553	0.394
C2	-0.669	1.553	0.394
C3	0.669	-1.553	0.394
C4	-0.669	-1.553	0.394
C5	1.553	0.669	-0.394
C6	1.553	-0.669	-0.394
C7	-1.553	0.669	-0.394
C8	-1.553	-0.669	-0.394
H9	1.192	2.305	0.987
H10	-1.192	2.305	0.987
H11	1.192	-2.305	0.987
H12	-1.192	-2.305	0.987
H13	2.305	1.192	-0.987
H14	2.305	-1.192	-0.987
H15	-2.305	1.192	-0.987
H16	-2.305	-1.192	-0.987

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3372	3.1053	3.3809	1.4779	2.5173	2.5173	3.2387	1.0917	2.0929	3.9378	4.3237	2.1715	3.4813	3.2984	4.2759
C2	1.3372		3.3809	3.1053	2.5173	3.2387	1.4779	2.5173	2.0929	1.0917	4.3237	3.9378	3.2984	4.2759	2.1715	3.4813
C3	3.1053	3.3809		1.3372	2.5173	1.4779	3.2387	2.5173	3.9378	4.3237	1.0917	2.0929	3.4813	2.1715	4.2759	3.2984
C4	3.3809	3.1053	1.3372		3.2387	2.5173	2.5173	1.4779	4.3237	3.9378	2.0929	1.0917	4.2759	3.2984	3.4813	2.1715
C5	1.4779	2.5173	2.5173	3.2387		1.3372	3.1053	3.3809	2.1715	3.4813	3.2984	4.2759	1.0917	2.0929	3.9378	4.3237
C6	2.5173	3.2387	1.4779	2.5173	1.3372		3.3809	3.1053	3.2984	4.2759	2.1715	3.4813	2.0929	1.0917	4.3237	3.9378
C7	2.5173	1.4779	3.2387	2.5173	3.1053	3.3809		1.3372	3.4813	2.1715	4.2759	3.2984	3.9378	4.3237	1.0917	2.0929
C8	3.2387	2.5173	2.5173	1.4779	3.3809	3.1053	1.3372		4.2759	3.2984	3.4813	2.1715	4.3237	3.9378	2.0929	1.0917
H9	1.0917	2.0929	3.9378	4.3237	2.1715	3.2984	3.4813	4.2759		2.3842	4.6097	5.1898	2.5250	4.1673	4.1673	5.3251
H10	2.0929	1.0917	4.3237	3.9378	3.4813	4.2759	2.1715	3.2984	2.3842		5.1898	4.6097	4.1673	5.3251	2.5250	4.1673
H11	3.9378	4.3237	1.0917	2.0929	3.2984	2.1715	4.2759	3.4813	4.6097	5.1898		2.3842	4.1673	2.5250	5.3251	4.1673
H12	4.3237	3.9378	2.0929	1.0917	4.2759	3.4813	3.2984	2.1715	5.1898	4.6097	2.3842		5.3251	4.1673	4.1673	2.5250
H13	2.1715	3.2984	3.4813	4.2759	1.0917	2.0929	3.9378	4.3237	2.5250	4.1673	4.1673	5.3251		2.3842	4.6097	5.1898
H14	3.4813	4.2759	2.1715	3.2984	2.0929	1.0917	4.3237	3.9378	4.1673	5.3251	2.5250	4.1673	2.3842		5.1898	4.6097
H15	3.2984	2.1715	4.2759	3.4813	3.9378	4.3237	1.0917	2.0929	4.1673	2.5250	5.3251	4.1673	4.6097	5.1898		2.3842
H16	4.2759	3.4813	3.2984	2.1715	4.3237	3.9378	2.0929	1.0917	5.3251	4.1673	4.1673	2.5250	5.1898	4.6097	2.3842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	46.698	C1	C2	H10	118.655
C1	C5	C7	53.262	C1	C5	H13	114.527
C2	C1	C5	126.738	C2	C1	H9	118.655
C2	C6	C8	46.698	C2	C6	H14	159.019
C3	C4	C8	126.738	C3	C4	H12	118.655
C3	C7	C5	46.698	C3	C7	H15	159.019
C4	C3	C7	46.698	C4	C3	H11	118.655
C4	C8	C6	53.262	C4	C8	H16	114.527
C5	C1	H9	114.527	C5	C7	H15	133.553
C6	C2	H10	159.019	C6	C8	H16	133.553
C7	C3	H11	159.019	C7	C5	H13	133.553
C8	C4	H12	114.527	C8	C6	H14	133.553

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: TPSSh/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 C8H8 (cyclooctatetraene)

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

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)