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	hartrees
Energy at 0K	-309.691214
Energy at 298.15K	-309.699048
HF Energy	-309.691214
Nuclear repulsion energy	324.072516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3033	0.00
2	A₁	1715	1656	0.00
3	A₁	1248	1205	0.00
4	A₁	888	857	0.00
5	A₁	775	748	0.00
6	A₁	179	172	0.00
7	A₂	3109	3001	0.00
8	A₂	1396	1347	0.00
9	A₂	1013	978	0.00
10	A₂	946	913	0.00
11	A₂	234	226	0.00
12	B₁	3117	3010	0.00
13	B₁	1474	1423	0.00
14	B₁	1048	1012	0.00
15	B₁	983	949	0.00
16	B₁	674	650	0.00
17	B₁	266	257	0.00
18	B₂	3128	3020	29.92
19	B₂	1701	1642	1.03
20	B₂	1245	1202	1.46
21	B₂	683	660	101.07
22	B₂	293	282	2.08
23	E	3135	3026	59.18
23	E	3135	3026	59.18
24	E	3112	3004	1.07
24	E	3112	3004	1.07
25	E	1694	1635	2.44
25	E	1694	1635	2.44
26	E	1438	1388	0.27
26	E	1438	1388	0.27
27	E	1263	1219	0.87
27	E	1263	1219	0.87
28	E	1003	968	0.51
28	E	1003	968	0.51
29	E	958	925	1.71
29	E	958	925	1.71
30	E	813	785	21.19
30	E	813	785	21.19
31	E	653	630	21.35
31	E	653	630	21.35
32	E	363	351	1.58
32	E	363	351	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.668	1.564	0.372
C2	-0.668	1.564	0.372
C3	0.668	-1.564	0.372
C4	-0.668	-1.564	0.372
C5	1.564	0.668	-0.372
C6	1.564	-0.668	-0.372
C7	-1.564	0.668	-0.372
C8	-1.564	-0.668	-0.372
H9	1.169	2.357	0.924
H10	-1.169	2.357	0.924
H11	1.169	-2.357	0.924
H12	-1.169	-2.357	0.924
H13	2.357	1.169	-0.924
H14	2.357	-1.169	-0.924
H15	-2.357	1.169	-0.924
H16	-2.357	-1.169	-0.924

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3365	3.1284	3.4020	1.4699	2.5183	2.5183	3.2439	1.0879	2.0757	3.9915	4.3655	2.1654	3.4647	3.3151	4.2784
C2	1.3365		3.4020	3.1284	2.5183	3.2439	1.4699	2.5183	2.0757	1.0879	4.3655	3.9915	3.3151	4.2784	2.1654	3.4647
C3	3.1284	3.4020		1.3365	2.5183	1.4699	3.2439	2.5183	3.9915	4.3655	1.0879	2.0757	3.4647	2.1654	4.2784	3.3151
C4	3.4020	3.1284	1.3365		3.2439	2.5183	2.5183	1.4699	4.3655	3.9915	2.0757	1.0879	4.2784	3.3151	3.4647	2.1654
C5	1.4699	2.5183	2.5183	3.2439		1.3365	3.1284	3.4020	2.1654	3.4647	3.3151	4.2784	1.0879	2.0757	3.9915	4.3655
C6	2.5183	3.2439	1.4699	2.5183	1.3365		3.4020	3.1284	3.3151	4.2784	2.1654	3.4647	2.0757	1.0879	4.3655	3.9915
C7	2.5183	1.4699	3.2439	2.5183	3.1284	3.4020		1.3365	3.4647	2.1654	4.2784	3.3151	3.9915	4.3655	1.0879	2.0757
C8	3.2439	2.5183	2.5183	1.4699	3.4020	3.1284	1.3365		4.2784	3.3151	3.4647	2.1654	4.3655	3.9915	2.0757	1.0879
H9	1.0879	2.0757	3.9915	4.3655	2.1654	3.3151	3.4647	4.2784		2.3383	4.7144	5.2624	2.4972	4.1545	4.1545	5.3182
H10	2.0757	1.0879	4.3655	3.9915	3.4647	4.2784	2.1654	3.3151	2.3383		5.2624	4.7144	4.1545	5.3182	2.4972	4.1545
H11	3.9915	4.3655	1.0879	2.0757	3.3151	2.1654	4.2784	3.4647	4.7144	5.2624		2.3383	4.1545	2.4972	5.3182	4.1545
H12	4.3655	3.9915	2.0757	1.0879	4.2784	3.4647	3.3151	2.1654	5.2624	4.7144	2.3383		5.3182	4.1545	4.1545	2.4972
H13	2.1654	3.3151	3.4647	4.2784	1.0879	2.0757	3.9915	4.3655	2.4972	4.1545	4.1545	5.3182		2.3383	4.7144	5.2624
H14	3.4647	4.2784	2.1654	3.3151	2.0757	1.0879	4.3655	3.9915	4.1545	5.3182	2.4972	4.1545	2.3383		5.2624	4.7144
H15	3.3151	2.1654	4.2784	3.4647	3.9915	4.3655	1.0879	2.0757	4.1545	2.4972	5.3182	4.1545	4.7144	5.2624		2.3383
H16	4.2784	3.4647	3.3151	2.1654	4.3655	3.9915	2.0757	1.0879	5.3182	4.1545	4.1545	2.4972	5.2624	4.7144	2.3383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	46.512	C1	C2	H10	117.414
C1	C5	C7	52.443	C1	C5	H13	114.864
C2	C1	C5	127.557	C2	C1	H9	117.414
C2	C6	C8	46.512	C2	C6	H14	159.204
C3	C4	C8	127.557	C3	C4	H12	117.414
C3	C7	C5	46.512	C3	C7	H15	159.204
C4	C3	C7	46.512	C4	C3	H11	117.414
C4	C8	C6	52.443	C4	C8	H16	114.864
C5	C1	H9	114.864	C5	C7	H15	136.793
C6	C2	H10	159.204	C6	C8	H16	136.793
C7	C3	H11	159.204	C7	C5	H13	136.793
C8	C4	H12	114.864	C8	C6	H14	136.793

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B3LYP/TZVP

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	-0.123
2	C	-0.123
3	C	-0.123
4	C	-0.123
5	C	-0.123
6	C	-0.123
7	C	-0.123
8	C	-0.123
9	H	0.123
10	H	0.123
11	H	0.123
12	H	0.123
13	H	0.123
14	H	0.123
15	H	0.123
16	H	0.123

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	15.411	0.000	0.000
y	0.000	15.411	0.000
z	0.000	0.000	8.880

<r²>	236.691
(<r²>)^1/2	15.385

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)