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	hartrees
Energy at 0K	-309.440427
Energy at 298.15K	-309.448190
Nuclear repulsion energy	324.811601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3032	0.00
2	A₁	1764	1684	0.00
3	A₁	1232	1177	0.00
4	A₁	906	865	0.00
5	A₁	785	749	0.00
6	A₁	179	171	0.00
7	A₂	3141	2999	0.00
8	A₂	1375	1313	0.00
9	A₂	1011	965	0.00
10	A₂	934	892	0.00
11	A₂	230	219	0.00
12	B₁	3150	3008	0.00
13	B₁	1481	1414	0.00
14	B₁	1058	1010	0.00
15	B₁	982	938	0.00
16	B₁	673	642	0.00
17	B₁	261	249	0.00
18	B₂	3161	3018	39.13
19	B₂	1730	1652	0.66
20	B₂	1236	1181	0.90
21	B₂	687	656	77.81
22	B₂	287	274	1.43
23	E	3168	3025	68.28
23	E	3168	3025	68.28
24	E	3145	3003	0.98
24	E	3145	3003	0.98
25	E	1736	1657	1.76
25	E	1736	1657	1.76
26	E	1431	1366	0.03
26	E	1431	1366	0.03
27	E	1248	1191	0.96
27	E	1248	1191	0.96
28	E	1000	955	0.45
28	E	1000	955	0.45
29	E	976	932	1.27
29	E	976	932	1.27
30	E	818	781	19.48
30	E	818	781	19.48
31	E	641	612	17.87
31	E	641	612	17.87
32	E	360	344	1.22
32	E	360	344	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	1.551	0.387
C2	-0.669	1.551	0.387
C3	0.669	-1.551	0.387
C4	-0.669	-1.551	0.387
C5	1.551	0.669	-0.387
C6	-1.551	0.669	-0.387
C7	1.551	-0.669	-0.387
C8	-1.551	-0.669	-0.387
H9	1.174	2.328	0.959
H10	-1.174	2.328	0.959
H11	1.174	-2.328	0.959
H12	-1.174	-2.328	0.959
H13	2.328	1.174	-0.959
H14	-2.328	1.174	-0.959
H15	2.328	-1.174	-0.959
H16	-2.328	-1.174	-0.959

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3381	3.1012	3.3776	1.4672	2.5104	2.5104	3.2329	1.0894	2.0806	3.9527	4.3320	2.1690	3.3066	3.4622	4.2680
C2	1.3381		3.3776	3.1012	2.5104	1.4672	3.2329	2.5104	2.0806	1.0894	4.3320	3.9527	3.3066	2.1690	4.2680	3.4622
C3	3.1012	3.3776		1.3381	2.5104	3.2329	1.4672	2.5104	3.9527	4.3320	1.0894	2.0806	3.4622	4.2680	2.1690	3.3066
C4	3.3776	3.1012	1.3381		3.2329	2.5104	2.5104	1.4672	4.3320	3.9527	2.0806	1.0894	4.2680	3.4622	3.3066	2.1690
C5	1.4672	2.5104	2.5104	3.2329		3.1012	1.3381	3.3776	2.1690	3.4622	3.3066	4.2680	1.0894	3.9527	2.0806	4.3320
C6	2.5104	1.4672	3.2329	2.5104	3.1012		3.3776	1.3381	3.4622	2.1690	4.2680	3.3066	3.9527	1.0894	4.3320	2.0806
C7	2.5104	3.2329	1.4672	2.5104	1.3381	3.3776		3.1012	3.3066	4.2680	2.1690	3.4622	2.0806	4.3320	1.0894	3.9527
C8	3.2329	2.5104	2.5104	1.4672	3.3776	1.3381	3.1012		4.2680	3.3066	3.4622	2.1690	4.3320	2.0806	3.9527	1.0894
H9	1.0894	2.0806	3.9527	4.3320	2.1690	3.4622	3.3066	4.2680		2.3482	4.6554	5.2141	2.5184	4.1562	4.1562	5.3109
H10	2.0806	1.0894	4.3320	3.9527	3.4622	2.1690	4.2680	3.3066	2.3482		5.2141	4.6554	4.1562	2.5184	5.3109	4.1562
H11	3.9527	4.3320	1.0894	2.0806	3.3066	4.2680	2.1690	3.4622	4.6554	5.2141		2.3482	4.1562	5.3109	2.5184	4.1562
H12	4.3320	3.9527	2.0806	1.0894	4.2680	3.3066	3.4622	2.1690	5.2141	4.6554	2.3482		5.3109	4.1562	4.1562	2.5184
H13	2.1690	3.3066	3.4622	4.2680	1.0894	3.9527	2.0806	4.3320	2.5184	4.1562	4.1562	5.3109		4.6554	2.3482	5.2141
H14	3.3066	2.1690	4.2680	3.4622	3.9527	1.0894	4.3320	2.0806	4.1562	2.5184	5.3109	4.1562	4.6554		5.2141	2.3482
H15	3.4622	4.2680	2.1690	3.3066	2.0806	4.3320	1.0894	3.9527	4.1562	5.3109	2.5184	4.1562	2.3482	5.2141		4.6554
H16	4.2680	3.4622	3.3066	2.1690	4.3320	2.0806	3.9527	1.0894	5.3109	4.1562	4.1562	2.5184	5.2141	2.3482	4.6554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	126.932	C1	C2	H10	117.622
C1	C5	C7	126.932	C1	C5	H13	115.283
C2	C1	C5	126.932	C2	C1	H9	117.622
C2	C6	C8	126.932	C2	C6	H14	115.283
C3	C4	C8	126.932	C3	C4	H12	117.622
C3	C7	C5	126.932	C3	C7	H15	115.283
C4	C3	C7	126.932	C4	C3	H11	117.622
C4	C8	C6	126.932	C4	C8	H16	115.283
C5	C1	H9	115.283	C5	C7	H15	117.622
C6	C2	H10	115.283	C6	C8	H16	117.622
C7	C3	H11	115.283	C7	C5	H13	117.622
C8	C4	H12	115.283	C8	C6	H14	117.622

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	-0.113
2	C	-0.113
3	C	-0.113
4	C	-0.113
5	C	-0.113
6	C	-0.113
7	C	-0.113
8	C	-0.113
9	H	0.113
10	H	0.113
11	H	0.113
12	H	0.113
13	H	0.113
14	H	0.113
15	H	0.113
16	H	0.113

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	13.762	0.000	0.000
y	0.000	13.762	0.000
z	0.000	0.000	6.869

<r²>	233.674
(<r²>)^1/2	15.286

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)