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	hartrees
Energy at 0K	-309.426075
Energy at 298.15K	-309.433852
Nuclear repulsion energy	324.995143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3027	0.00
2	A₁	1776	1686	0.00
3	A₁	1245	1182	0.00
4	A₁	911	865	0.00
5	A₁	789	749	0.00
6	A₁	180	171	0.00
7	A₂	3155	2995	0.00
8	A₂	1391	1320	0.00
9	A₂	1017	966	0.00
10	A₂	940	892	0.00
11	A₂	231	219	0.00
12	B₁	3164	3003	0.00
13	B₁	1495	1420	0.00
14	B₁	1066	1012	0.00
15	B₁	988	938	0.00
16	B₁	676	642	0.00
17	B₁	262	249	0.00
18	B₂	3175	3014	41.03
19	B₂	1743	1655	0.78
20	B₂	1249	1185	0.94
21	B₂	691	656	80.78
22	B₂	289	274	1.56
23	E	3182	3021	73.65
23	E	3182	3021	73.65
24	E	3158	2998	1.30
24	E	3158	2998	1.30
25	E	1748	1659	1.81
25	E	1748	1659	1.81
26	E	1447	1373	0.02
26	E	1447	1373	0.02
27	E	1260	1196	0.85
27	E	1260	1196	0.85
28	E	1006	955	0.38
28	E	1006	955	0.38
29	E	982	933	1.45
29	E	982	933	1.45
30	E	823	781	20.10
30	E	823	781	20.10
31	E	644	611	18.51
31	E	644	611	18.51
32	E	363	345	1.34
32	E	363	345	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.668	1.550	0.387
C2	-0.668	1.550	0.387
C3	0.668	-1.550	0.387
C4	-0.668	-1.550	0.387
C5	1.550	0.668	-0.387
C6	-1.550	0.668	-0.387
C7	1.550	-0.668	-0.387
C8	-1.550	-0.668	-0.387
H9	1.174	2.326	0.959
H10	-1.174	2.326	0.959
H11	1.174	-2.326	0.959
H12	-1.174	-2.326	0.959
H13	2.326	1.174	-0.959
H14	-2.326	1.174	-0.959
H15	2.326	-1.174	-0.959
H16	-2.326	-1.174	-0.959

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3369	3.0995	3.3756	1.4667	2.5090	2.5090	3.2309	1.0891	2.0796	3.9502	4.3294	2.1679	3.3044	3.4608	4.2657
C2	1.3369		3.3756	3.0995	2.5090	1.4667	3.2309	2.5090	2.0796	1.0891	4.3294	3.9502	3.3044	2.1679	4.2657	3.4608
C3	3.0995	3.3756		1.3369	2.5090	3.2309	1.4667	2.5090	3.9502	4.3294	1.0891	2.0796	3.4608	4.2657	2.1679	3.3044
C4	3.3756	3.0995	1.3369		3.2309	2.5090	2.5090	1.4667	4.3294	3.9502	2.0796	1.0891	4.2657	3.4608	3.3044	2.1679
C5	1.4667	2.5090	2.5090	3.2309		3.0995	1.3369	3.3756	2.1679	3.4608	3.3044	4.2657	1.0891	3.9502	2.0796	4.3294
C6	2.5090	1.4667	3.2309	2.5090	3.0995		3.3756	1.3369	3.4608	2.1679	4.2657	3.3044	3.9502	1.0891	4.3294	2.0796
C7	2.5090	3.2309	1.4667	2.5090	1.3369	3.3756		3.0995	3.3044	4.2657	2.1679	3.4608	2.0796	4.3294	1.0891	3.9502
C8	3.2309	2.5090	2.5090	1.4667	3.3756	1.3369	3.0995		4.2657	3.3044	3.4608	2.1679	4.3294	2.0796	3.9502	1.0891
H9	1.0891	2.0796	3.9502	4.3294	2.1679	3.4608	3.3044	4.2657		2.3478	4.6518	5.2107	2.5171	4.1542	4.1542	5.3084
H10	2.0796	1.0891	4.3294	3.9502	3.4608	2.1679	4.2657	3.3044	2.3478		5.2107	4.6518	4.1542	2.5171	5.3084	4.1542
H11	3.9502	4.3294	1.0891	2.0796	3.3044	4.2657	2.1679	3.4608	4.6518	5.2107		2.3478	4.1542	5.3084	2.5171	4.1542
H12	4.3294	3.9502	2.0796	1.0891	4.2657	3.3044	3.4608	2.1679	5.2107	4.6518	2.3478		5.3084	4.1542	4.1542	2.5171
H13	2.1679	3.3044	3.4608	4.2657	1.0891	3.9502	2.0796	4.3294	2.5171	4.1542	4.1542	5.3084		4.6518	2.3478	5.2107
H14	3.3044	2.1679	4.2657	3.4608	3.9502	1.0891	4.3294	2.0796	4.1542	2.5171	5.3084	4.1542	4.6518		5.2107	2.3478
H15	3.4608	4.2657	2.1679	3.3044	2.0796	4.3294	1.0891	3.9502	4.1542	5.3084	2.5171	4.1542	2.3478	5.2107		4.6518
H16	4.2657	3.4608	3.3044	2.1679	4.3294	2.0796	3.9502	1.0891	5.3084	4.1542	4.1542	2.5171	5.2107	2.3478	4.6518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	126.934	C1	C2	H10	117.653
C1	C5	C7	126.934	C1	C5	H13	115.254
C2	C1	C5	126.934	C2	C1	H9	117.653
C2	C6	C8	126.934	C2	C6	H14	115.254
C3	C4	C8	126.934	C3	C4	H12	117.653
C3	C7	C5	126.934	C3	C7	H15	115.254
C4	C3	C7	126.934	C4	C3	H11	117.653
C4	C8	C6	126.934	C4	C8	H16	115.254
C5	C1	H9	115.254	C5	C7	H15	117.653
C6	C2	H10	115.254	C6	C8	H16	117.653
C7	C3	H11	115.254	C7	C5	H13	117.653
C8	C4	H12	115.254	C8	C6	H14	117.653

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B1B95/6-31G*

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	-0.157
2	C	-0.157
3	C	-0.157
4	C	-0.157
5	C	-0.157
6	C	-0.157
7	C	-0.157
8	C	-0.157
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157
13	H	0.157
14	H	0.157
15	H	0.157
16	H	0.157

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	13.611	0.000	0.000
y	0.000	13.611	0.000
z	0.000	0.000	6.765

<r²>	233.409
(<r²>)^1/2	15.278

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)