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	hartrees
Energy at 0K	-309.514751
Energy at 298.15K	-309.522644
Nuclear repulsion energy	322.181000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3040	0.00
2	A₁	1745	1679	0.00
3	A₁	1282	1233	0.00
4	A₁	899	865	0.00
5	A₁	790	760	0.00
6	A₁	176	169	0.00
7	A₂	3119	3001	0.00
8	A₂	1434	1379	0.00
9	A₂	1033	994	0.00
10	A₂	964	928	0.00
11	A₂	235	226	0.00
12	B₁	3130	3011	0.00
13	B₁	1498	1441	0.00
14	B₁	1075	1034	0.00
15	B₁	1004	966	0.00
16	B₁	680	654	0.00
17	B₁	267	257	0.00
18	B₂	3142	3022	50.72
19	B₂	1718	1653	1.09
20	B₂	1274	1226	0.61
21	B₂	701	674	97.44
22	B₂	300	289	1.93
23	E	3151	3031	100.42
23	E	3151	3031	100.42
24	E	3123	3004	1.17
24	E	3123	3004	1.17
25	E	1715	1650	1.66
25	E	1715	1650	1.66
26	E	1471	1415	0.26
26	E	1471	1415	0.26
27	E	1296	1247	0.39
27	E	1296	1247	0.39
28	E	1024	985	0.45
28	E	1024	985	0.45
29	E	973	936	1.87
29	E	973	936	1.87
30	E	830	799	16.21
30	E	830	799	16.21
31	E	669	644	19.10
31	E	669	644	19.10
32	E	363	349	0.89
32	E	363	349	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.673	1.576	0.370
C2	-0.673	1.576	0.370
C3	0.673	-1.576	0.370
C4	-0.673	-1.576	0.370
C5	1.576	0.673	-0.370
C6	-1.576	0.673	-0.370
C7	1.576	-0.673	-0.370
C8	-1.576	-0.673	-0.370
H9	1.176	2.372	0.921
H10	-1.176	2.372	0.921
H11	1.176	-2.372	0.921
H12	-1.176	-2.372	0.921
H13	2.372	1.176	-0.921
H14	-2.372	1.176	-0.921
H15	2.372	-1.176	-0.921
H16	-2.372	-1.176	-0.921

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3467	3.1520	3.4277	1.4753	2.5340	2.5340	3.2659	1.0913	2.0877	4.0183	4.3948	2.1710	3.3321	3.4824	4.3031
C2	1.3467		3.4277	3.1520	2.5340	1.4753	3.2659	2.5340	2.0877	1.0913	4.3948	4.0183	3.3321	2.1710	4.3031	3.4824
C3	3.1520	3.4277		1.3467	2.5340	3.2659	1.4753	2.5340	4.0183	4.3948	1.0913	2.0877	3.4824	4.3031	2.1710	3.3321
C4	3.4277	3.1520	1.3467		3.2659	2.5340	2.5340	1.4753	4.3948	4.0183	2.0877	1.0913	4.3031	3.4824	3.3321	2.1710
C5	1.4753	2.5340	2.5340	3.2659		3.1520	1.3467	3.4277	2.1710	3.4824	3.3321	4.3031	1.0913	4.0183	2.0877	4.3948
C6	2.5340	1.4753	3.2659	2.5340	3.1520		3.4277	1.3467	3.4824	2.1710	4.3031	3.3321	4.0183	1.0913	4.3948	2.0877
C7	2.5340	3.2659	1.4753	2.5340	1.3467	3.4277		3.1520	3.3321	4.3031	2.1710	3.4824	2.0877	4.3948	1.0913	4.0183
C8	3.2659	2.5340	2.5340	1.4753	3.4277	1.3467	3.1520		4.3031	3.3321	3.4824	2.1710	4.3948	2.0877	4.0183	1.0913
H9	1.0913	2.0877	4.0183	4.3948	2.1710	3.4824	3.3321	4.3031		2.3520	4.7448	5.2958	2.5014	4.1733	4.1733	5.3457
H10	2.0877	1.0913	4.3948	4.0183	3.4824	2.1710	4.3031	3.3321	2.3520		5.2958	4.7448	4.1733	2.5014	5.3457	4.1733
H11	4.0183	4.3948	1.0913	2.0877	3.3321	4.3031	2.1710	3.4824	4.7448	5.2958		2.3520	4.1733	5.3457	2.5014	4.1733
H12	4.3948	4.0183	2.0877	1.0913	4.3031	3.3321	3.4824	2.1710	5.2958	4.7448	2.3520		5.3457	4.1733	4.1733	2.5014
H13	2.1710	3.3321	3.4824	4.3031	1.0913	4.0183	2.0877	4.3948	2.5014	4.1733	4.1733	5.3457		4.7448	2.3520	5.2958
H14	3.3321	2.1710	4.3031	3.4824	4.0183	1.0913	4.3948	2.0877	4.1733	2.5014	5.3457	4.1733	4.7448		5.2958	2.3520
H15	3.4824	4.3031	2.1710	3.3321	2.0877	4.3948	1.0913	4.0183	4.1733	5.3457	2.5014	4.1733	2.3520	5.2958		4.7448
H16	4.3031	3.4824	3.3321	2.1710	4.3948	2.0877	4.0183	1.0913	5.3457	4.1733	4.1733	2.5014	5.2958	2.3520	4.7448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	127.723	C1	C2	H10	117.426
C1	C5	C7	127.723	C1	C5	H13	114.706
C2	C1	C5	127.723	C2	C1	H9	117.426
C2	C6	C8	127.723	C2	C6	H14	114.706
C3	C4	C8	127.723	C3	C4	H12	117.426
C3	C7	C5	127.723	C3	C7	H15	114.706
C4	C3	C7	127.723	C4	C3	H11	117.426
C4	C8	C6	127.723	C4	C8	H16	114.706
C5	C1	H9	114.706	C5	C7	H15	117.426
C6	C2	H10	114.706	C6	C8	H16	117.426
C7	C3	H11	114.706	C7	C5	H13	117.426
C8	C4	H12	114.706	C8	C6	H14	117.426

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B3LYP/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	-0.124
2	C	-0.124
3	C	-0.124
4	C	-0.124
5	C	-0.124
6	C	-0.124
7	C	-0.124
8	C	-0.124
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124
13	H	0.124
14	H	0.124
15	H	0.124
16	H	0.124

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	13.835	0.000	0.000
y	0.000	13.835	0.000
z	0.000	0.000	6.296

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)