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	hartrees
Energy at 0K	-309.219302
Energy at 298.15K	-309.227048
HF Energy	-308.882517
Nuclear repulsion energy	323.560321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3025	0.00
2	A₁	1740	1652	0.00
3	A₁	1262	1198	0.00
4	A₁	905	859	0.00
5	A₁	784	744	0.00
6	A₁	181	171	0.00
7	A₂	3154	2994	0.00
8	A₂	1407	1336	0.00
9	A₂	999	948	0.00
10	A₂	943	895	0.00
11	A₂	228	217	0.00
12	B₁	3163	3002	0.00
13	B₁	1501	1425	0.00
14	B₁	1065	1011	0.00
15	B₁	969	920	0.00
16	B₁	666	632	0.00
17	B₁	254	241	0.00
18	B₂	3174	3013	43.18
19	B₂	1716	1629	1.08
20	B₂	1258	1194	0.56
21	B₂	692	657	77.01
22	B₂	293	278	1.31
23	E	3181	3019	78.33
23	E	3181	3019	78.33
24	E	3158	2997	1.75
24	E	3158	2997	1.75
25	E	1718	1631	1.30
25	E	1718	1631	1.30
26	E	1460	1386	0.01
26	E	1460	1386	0.01
27	E	1275	1210	0.76
27	E	1275	1210	0.76
28	E	992	942	0.13
28	E	992	942	0.13
29	E	977	927	2.22
29	E	977	927	2.22
30	E	822	780	17.07
30	E	822	780	17.07
31	E	648	615	18.06
31	E	648	615	18.06
32	E	359	341	1.24
32	E	359	341	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.672	1.559	0.385
C2	-0.672	1.559	0.385
C3	0.672	-1.559	0.385
C4	-0.672	-1.559	0.385
C5	1.559	0.672	-0.385
C6	1.559	-0.672	-0.385
C7	-1.559	0.672	-0.385
C8	-1.559	-0.672	-0.385
H9	1.176	2.339	0.955
H10	-1.176	2.339	0.955
H11	1.176	-2.339	0.955
H12	-1.176	-2.339	0.955
H13	2.339	1.176	-0.955
H14	2.339	-1.176	-0.955
H15	-2.339	1.176	-0.955
H16	-2.339	-1.176	-0.955

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3439	3.1188	3.3960	1.4721	2.5216	2.5216	3.2480	1.0897	2.0851	3.9722	4.3518	2.1731	3.4723	3.3180	4.2829
C2	1.3439		3.3960	3.1188	2.5216	3.2480	1.4721	2.5216	2.0851	1.0897	4.3518	3.9722	3.3180	4.2829	2.1731	3.4723
C3	3.1188	3.3960		1.3439	2.5216	1.4721	3.2480	2.5216	3.9722	4.3518	1.0897	2.0851	3.4723	2.1731	4.2829	3.3180
C4	3.3960	3.1188	1.3439		3.2480	2.5216	2.5216	1.4721	4.3518	3.9722	2.0851	1.0897	4.2829	3.3180	3.4723	2.1731
C5	1.4721	2.5216	2.5216	3.2480		1.3439	3.1188	3.3960	2.1731	3.4723	3.3180	4.2829	1.0897	2.0851	3.9722	4.3518
C6	2.5216	3.2480	1.4721	2.5216	1.3439		3.3960	3.1188	3.3180	4.2829	2.1731	3.4723	2.0851	1.0897	4.3518	3.9722
C7	2.5216	1.4721	3.2480	2.5216	3.1188	3.3960		1.3439	3.4723	2.1731	4.2829	3.3180	3.9722	4.3518	1.0897	2.0851
C8	3.2480	2.5216	2.5216	1.4721	3.3960	3.1188	1.3439		4.2829	3.3180	3.4723	2.1731	4.3518	3.9722	2.0851	1.0897
H9	1.0897	2.0851	3.9722	4.3518	2.1731	3.3180	3.4723	4.2829		2.3516	4.6782	5.2360	2.5213	4.1663	4.1663	5.3254
H10	2.0851	1.0897	4.3518	3.9722	3.4723	4.2829	2.1731	3.3180	2.3516		5.2360	4.6782	4.1663	5.3254	2.5213	4.1663
H11	3.9722	4.3518	1.0897	2.0851	3.3180	2.1731	4.2829	3.4723	4.6782	5.2360		2.3516	4.1663	2.5213	5.3254	4.1663
H12	4.3518	3.9722	2.0851	1.0897	4.2829	3.4723	3.3180	2.1731	5.2360	4.6782	2.3516		5.3254	4.1663	4.1663	2.5213
H13	2.1731	3.3180	3.4723	4.2829	1.0897	2.0851	3.9722	4.3518	2.5213	4.1663	4.1663	5.3254		2.3516	4.6782	5.2360
H14	3.4723	4.2829	2.1731	3.3180	2.0851	1.0897	4.3518	3.9722	4.1663	5.3254	2.5213	4.1663	2.3516		5.2360	4.6782
H15	3.3180	2.1731	4.2829	3.4723	3.9722	4.3518	1.0897	2.0851	4.1663	2.5213	5.3254	4.1663	4.6782	5.2360		2.3516
H16	4.2829	3.4723	3.3180	2.1731	4.3518	3.9722	2.0851	1.0897	5.3254	4.1663	4.1663	2.5213	5.2360	4.6782	2.3516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	46.608	C1	C2	H10	117.543
C1	C5	C7	52.925	C1	C5	H13	115.230
C2	C1	C5	127.075	C2	C1	H9	117.543
C2	C6	C8	46.608	C2	C6	H14	158.947
C3	C4	C8	127.075	C3	C4	H12	117.543
C3	C7	C5	46.608	C3	C7	H15	158.947
C4	C3	C7	46.608	C4	C3	H11	117.543
C4	C8	C6	52.925	C4	C8	H16	115.230
C5	C1	H9	115.230	C5	C7	H15	135.685
C6	C2	H10	158.947	C6	C8	H16	135.685
C7	C3	H11	158.947	C7	C5	H13	135.685
C8	C4	H12	115.230	C8	C6	H14	135.685

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B2PLYP/6-31G*

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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Number	Element	Mulliken
1	C	-0.156
2	C	-0.156
3	C	-0.156
4	C	-0.156
5	C	-0.156
6	C	-0.156
7	C	-0.156
8	C	-0.156
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156
13	H	0.156
14	H	0.156
15	H	0.156
16	H	0.156

	x	y	z
x	13.475	0.000	0.000
y	0.000	13.475	0.000
z	0.000	0.000	6.668

<r²>	235.873
(<r²>)^1/2	15.358

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)