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	hartrees
Energy at 0K	-307.726719
Energy at 298.15K	-307.734565
Nuclear repulsion energy	326.534134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3044	0.00
2	A₁	1738	1663	0.00
3	A₁	1270	1215	0.00
4	A₁	905	866	0.00
5	A₁	780	747	0.00
6	A₁	191	182	0.00
7	A₂	3145	3008	0.00
8	A₂	1425	1364	0.00
9	A₂	1038	993	0.00
10	A₂	951	910	0.00
11	A₂	231	221	0.00
12	B₁	3153	3017	0.00
13	B₁	1489	1425	0.00
14	B₁	1058	1012	0.00
15	B₁	992	949	0.00
16	B₁	689	659	0.00
17	B₁	241	231	0.00
18	B₂	3166	3029	33.46
19	B₂	1721	1646	2.30
20	B₂	1267	1212	1.91
21	B₂	707	676	105.78
22	B₂	299	286	3.14
23	E	3174	3036	50.21
23	E	3174	3036	50.21
24	E	3148	3011	0.59
24	E	3148	3011	0.59
25	E	1718	1644	1.27
25	E	1718	1644	1.27
26	E	1463	1399	1.59
26	E	1463	1399	1.59
27	E	1283	1228	0.54
27	E	1283	1228	0.54
28	E	1022	977	0.54
28	E	1022	977	0.54
29	E	981	938	2.86
29	E	981	938	2.86
30	E	822	787	28.57
30	E	822	787	28.57
31	E	645	617	23.77
31	E	645	617	23.77
32	E	357	342	2.70
32	E	357	342	2.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.668	1.520	0.422
C2	-0.668	1.520	0.422
C3	0.668	-1.520	0.422
C4	-0.668	-1.520	0.422
C5	1.520	0.668	-0.422
C6	-1.520	0.668	-0.422
C7	1.520	-0.668	-0.422
C8	-1.520	-0.668	-0.422
H9	1.191	2.250	1.037
H10	-1.191	2.250	1.037
H11	1.191	-2.250	1.037
H12	-1.191	-2.250	1.037
H13	2.250	1.191	-1.037
H14	-2.250	1.191	-1.037
H15	2.250	-1.191	-1.037
H16	-2.250	-1.191	-1.037

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3354	3.0406	3.3209	1.4712	2.4950	2.4950	3.2071	1.0885	2.0892	3.8556	4.2480	2.1771	3.2784	3.4613	4.2413
C2	1.3354		3.3209	3.0406	2.4950	1.4712	3.2071	2.4950	2.0892	1.0885	4.2480	3.8556	3.2784	2.1771	4.2413	3.4613
C3	3.0406	3.3209		1.3354	2.4950	3.2071	1.4712	2.4950	3.8556	4.2480	1.0885	2.0892	3.4613	4.2413	2.1771	3.2784
C4	3.3209	3.0406	1.3354		3.2071	2.4950	2.4950	1.4712	4.2480	3.8556	2.0892	1.0885	4.2413	3.4613	3.2784	2.1771
C5	1.4712	2.4950	2.4950	3.2071		3.0406	1.3354	3.3209	2.1771	3.4613	3.2784	4.2413	1.0885	3.8556	2.0892	4.2480
C6	2.4950	1.4712	3.2071	2.4950	3.0406		3.3209	1.3354	3.4613	2.1771	4.2413	3.2784	3.8556	1.0885	4.2480	2.0892
C7	2.4950	3.2071	1.4712	2.4950	1.3354	3.3209		3.0406	3.2784	4.2413	2.1771	3.4613	2.0892	4.2480	1.0885	3.8556
C8	3.2071	2.4950	2.4950	1.4712	3.3209	1.3354	3.0406		4.2413	3.2784	3.4613	2.1771	4.2480	2.0892	3.8556	1.0885
H9	1.0885	2.0892	3.8556	4.2480	2.1771	3.4613	3.2784	4.2413		2.3814	4.4995	5.0908	2.5588	4.1548	4.1548	5.2893
H10	2.0892	1.0885	4.2480	3.8556	3.4613	2.1771	4.2413	3.2784	2.3814		5.0908	4.4995	4.1548	2.5588	5.2893	4.1548
H11	3.8556	4.2480	1.0885	2.0892	3.2784	4.2413	2.1771	3.4613	4.4995	5.0908		2.3814	4.1548	5.2893	2.5588	4.1548
H12	4.2480	3.8556	2.0892	1.0885	4.2413	3.2784	3.4613	2.1771	5.0908	4.4995	2.3814		5.2893	4.1548	4.1548	2.5588
H13	2.1771	3.2784	3.4613	4.2413	1.0885	3.8556	2.0892	4.2480	2.5588	4.1548	4.1548	5.2893		4.4995	2.3814	5.0908
H14	3.2784	2.1771	4.2413	3.4613	3.8556	1.0885	4.2480	2.0892	4.1548	2.5588	5.2893	4.1548	4.4995		5.0908	2.3814
H15	3.4613	4.2413	2.1771	3.2784	2.0892	4.2480	1.0885	3.8556	4.1548	5.2893	2.5588	4.1548	2.3814	5.0908		4.4995
H16	4.2413	3.4613	3.2784	2.1771	4.2480	2.0892	3.8556	1.0885	5.2893	4.1548	4.1548	2.5588	5.0908	2.3814	4.4995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	125.417	C1	C2	H10	118.716
C1	C5	C7	125.417	C1	C5	H13	115.727
C2	C1	C5	125.417	C2	C1	H9	118.716
C2	C6	C8	125.417	C2	C6	H14	115.727
C3	C4	C8	125.417	C3	C4	H12	118.716
C3	C7	C5	125.417	C3	C7	H15	115.727
C4	C3	C7	125.417	C4	C3	H11	118.716
C4	C8	C6	125.417	C4	C8	H16	115.727
C5	C1	H9	115.727	C5	C7	H15	118.716
C6	C2	H10	115.727	C6	C8	H16	118.716
C7	C3	H11	115.727	C7	C5	H13	118.716
C8	C4	H12	115.727	C8	C6	H14	118.716

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B1B95/3-21G

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	-0.214
2	C	-0.214
3	C	-0.214
4	C	-0.214
5	C	-0.214
6	C	-0.214
7	C	-0.214
8	C	-0.214
9	H	0.214
10	H	0.214
11	H	0.214
12	H	0.214
13	H	0.214
14	H	0.214
15	H	0.214
16	H	0.214

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	12.560	0.000	0.000
y	0.000	12.560	0.000
z	0.000	0.000	6.396

<r²>	229.436
(<r²>)^1/2	15.147

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)