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	hartrees
Energy at 0K	-307.719214
Energy at 298.15K	-307.726868
Nuclear repulsion energy	324.219631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	3030	0.00
2	A₁	1750	1715	0.00
3	A₁	1220	1196	0.00
4	A₁	900	882	0.00
5	A₁	781	765	0.00
6	A₁	179	175	0.00
7	A₂	3055	2993	0.00
8	A₂	1367	1339	0.00
9	A₂	990	970	0.00
10	A₂	933	914	0.00
11	A₂	224	219	0.00
12	B₁	3064	3002	0.00
13	B₁	1457	1427	0.00
14	B₁	1065	1043	0.00
15	B₁	968	949	0.00
16	B₁	664	650	0.00
17	B₁	245	240	0.00
18	B₂	3076	3014	32.93
19	B₂	1692	1658	1.19
20	B₂	1224	1200	1.44
21	B₂	679	665	106.77
22	B₂	286	281	3.18
23	E	3084	3022	62.17
23	E	3084	3022	62.17
24	E	3058	2996	0.35
24	E	3058	2996	0.35
25	E	1705	1670	0.97
25	E	1705	1670	0.97
26	E	1414	1385	1.65
26	E	1414	1385	1.65
27	E	1237	1212	0.70
27	E	1237	1212	0.70
28	E	985	965	0.47
28	E	985	965	0.47
29	E	968	948	1.30
29	E	968	948	1.30
30	E	815	799	22.62
30	E	815	799	22.62
31	E	644	631	20.50
31	E	644	631	20.50
32	E	337	331	1.62
32	E	337	331	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.673	1.551	0.383
C2	-0.673	1.551	0.383
C3	0.673	-1.551	0.383
C4	-0.673	-1.551	0.383
C5	1.551	0.673	-0.383
C6	-1.551	0.673	-0.383
C7	1.551	-0.673	-0.383
C8	-1.551	-0.673	-0.383
H9	1.183	2.340	0.957
H10	-1.183	2.340	0.957
H11	1.183	-2.340	0.957
H12	-1.183	-2.340	0.957
H13	2.340	1.183	-0.957
H14	-2.340	1.183	-0.957
H15	2.340	-1.183	-0.957
H16	-2.340	-1.183	-0.957

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3461	3.1016	3.3811	1.4588	2.5106	2.5106	3.2370	1.1013	2.0969	3.9661	4.3491	2.1709	3.3186	3.4712	4.2837
C2	1.3461		3.3811	3.1016	2.5106	1.4588	3.2370	2.5106	2.0969	1.1013	4.3491	3.9661	3.3186	2.1709	4.2837	3.4712
C3	3.1016	3.3811		1.3461	2.5106	3.2370	1.4588	2.5106	3.9661	4.3491	1.1013	2.0969	3.4712	4.2837	2.1709	3.3186
C4	3.3811	3.1016	1.3461		3.2370	2.5106	2.5106	1.4588	4.3491	3.9661	2.0969	1.1013	4.2837	3.4712	3.3186	2.1709
C5	1.4588	2.5106	2.5106	3.2370		3.1016	1.3461	3.3811	2.1709	3.4712	3.3186	4.2837	1.1013	3.9661	2.0969	4.3491
C6	2.5106	1.4588	3.2370	2.5106	3.1016		3.3811	1.3461	3.4712	2.1709	4.2837	3.3186	3.9661	1.1013	4.3491	2.0969
C7	2.5106	3.2370	1.4588	2.5106	1.3461	3.3811		3.1016	3.3186	4.2837	2.1709	3.4712	2.0969	4.3491	1.1013	3.9661
C8	3.2370	2.5106	2.5106	1.4588	3.3811	1.3461	3.1016		4.2837	3.3186	3.4712	2.1709	4.3491	2.0969	3.9661	1.1013
H9	1.1013	2.0969	3.9661	4.3491	2.1709	3.4712	3.3186	4.2837		2.3654	4.6806	5.2444	2.5193	4.1736	4.1736	5.3376
H10	2.0969	1.1013	4.3491	3.9661	3.4712	2.1709	4.2837	3.3186	2.3654		5.2444	4.6806	4.1736	2.5193	5.3376	4.1736
H11	3.9661	4.3491	1.1013	2.0969	3.3186	4.2837	2.1709	3.4712	4.6806	5.2444		2.3654	4.1736	5.3376	2.5193	4.1736
H12	4.3491	3.9661	2.0969	1.1013	4.2837	3.3186	3.4712	2.1709	5.2444	4.6806	2.3654		5.3376	4.1736	4.1736	2.5193
H13	2.1709	3.3186	3.4712	4.2837	1.1013	3.9661	2.0969	4.3491	2.5193	4.1736	4.1736	5.3376		4.6806	2.3654	5.2444
H14	3.3186	2.1709	4.2837	3.4712	3.9661	1.1013	4.3491	2.0969	4.1736	2.5193	5.3376	4.1736	4.6806		5.2444	2.3654
H15	3.4712	4.2837	2.1709	3.3186	2.0969	4.3491	1.1013	3.9661	4.1736	5.3376	2.5193	4.1736	2.3654	5.2444		4.6806
H16	4.2837	3.4712	3.3186	2.1709	4.3491	2.0969	3.9661	1.1013	5.3376	4.1736	4.1736	2.5193	5.2444	2.3654	4.6806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	126.989	C1	C2	H10	117.567
C1	C5	C7	126.989	C1	C5	H13	115.267
C2	C1	C5	126.989	C2	C1	H9	117.567
C2	C6	C8	126.989	C2	C6	H14	115.267
C3	C4	C8	126.989	C3	C4	H12	117.567
C3	C7	C5	126.989	C3	C7	H15	115.267
C4	C3	C7	126.989	C4	C3	H11	117.567
C4	C8	C6	126.989	C4	C8	H16	115.267
C5	C1	H9	115.267	C5	C7	H15	117.567
C6	C2	H10	115.267	C6	C8	H16	117.567
C7	C3	H11	115.267	C7	C5	H13	117.567
C8	C4	H12	115.267	C8	C6	H14	117.567

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: LSDA/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	-0.151
2	C	-0.151
3	C	-0.151
4	C	-0.151
5	C	-0.151
6	C	-0.151
7	C	-0.151
8	C	-0.151
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151
13	H	0.151
14	H	0.151
15	H	0.151
16	H	0.151

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	13.972	0.000	0.000
y	0.000	13.972	0.000
z	0.000	0.000	6.722

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)