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	hartrees
Energy at 0K	-309.451811
Energy at 298.15K	-309.459573
Nuclear repulsion energy	324.604746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3039	0.00
2	A₁	1752	1676	0.00
3	A₁	1228	1175	0.00
4	A₁	903	864	0.00
5	A₁	777	743	0.00
6	A₁	181	173	0.00
7	A₂	3144	3007	0.00
8	A₂	1371	1311	0.00
9	A₂	1009	965	0.00
10	A₂	931	891	0.00
11	A₂	231	221	0.00
12	B₁	3153	3016	0.00
13	B₁	1475	1411	0.00
14	B₁	1055	1009	0.00
15	B₁	981	938	0.00
16	B₁	669	640	0.00
17	B₁	261	250	0.00
18	B₂	3163	3026	31.71
19	B₂	1716	1641	0.57
20	B₂	1232	1179	2.24
21	B₂	684	654	102.60
22	B₂	287	275	2.47
23	E	3170	3033	62.45
23	E	3170	3033	62.45
24	E	3147	3010	0.86
24	E	3147	3010	0.86
25	E	1722	1648	3.42
25	E	1722	1648	3.42
26	E	1424	1363	0.06
26	E	1424	1363	0.06
27	E	1244	1190	0.93
27	E	1244	1190	0.93
28	E	1000	956	0.54
28	E	1000	956	0.54
29	E	972	930	1.53
29	E	972	930	1.53
30	E	815	779	27.33
30	E	815	779	27.33
31	E	639	611	21.77
31	E	639	611	21.77
32	E	359	343	2.30
32	E	359	343	2.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.670	1.551	0.388
C2	-0.670	1.551	0.388
C3	0.670	-1.551	0.388
C4	-0.670	-1.551	0.388
C5	1.551	0.670	-0.388
C6	-1.551	0.670	-0.388
C7	1.551	-0.670	-0.388
C8	-1.551	-0.670	-0.388
H9	1.175	2.328	0.961
H10	-1.175	2.328	0.961
H11	1.175	-2.328	0.961
H12	-1.175	-2.328	0.961
H13	2.328	1.175	-0.961
H14	-2.328	1.175	-0.961
H15	2.328	-1.175	-0.961
H16	-2.328	-1.175	-0.961

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3403	3.1013	3.3785	1.4677	2.5121	2.5121	3.2353	1.0893	2.0821	3.9530	4.3330	2.1704	3.3092	3.4636	4.2705
C2	1.3403		3.3785	3.1013	2.5121	1.4677	3.2353	2.5121	2.0821	1.0893	4.3330	3.9530	3.3092	2.1704	4.2705	3.4636
C3	3.1013	3.3785		1.3403	2.5121	3.2353	1.4677	2.5121	3.9530	4.3330	1.0893	2.0821	3.4636	4.2705	2.1704	3.3092
C4	3.3785	3.1013	1.3403		3.2353	2.5121	2.5121	1.4677	4.3330	3.9530	2.0821	1.0893	4.2705	3.4636	3.3092	2.1704
C5	1.4677	2.5121	2.5121	3.2353		3.1013	1.3403	3.3785	2.1704	3.4636	3.3092	4.2705	1.0893	3.9530	2.0821	4.3330
C6	2.5121	1.4677	3.2353	2.5121	3.1013		3.3785	1.3403	3.4636	2.1704	4.2705	3.3092	3.9530	1.0893	4.3330	2.0821
C7	2.5121	3.2353	1.4677	2.5121	1.3403	3.3785		3.1013	3.3092	4.2705	2.1704	3.4636	2.0821	4.3330	1.0893	3.9530
C8	3.2353	2.5121	2.5121	1.4677	3.3785	1.3403	3.1013		4.2705	3.3092	3.4636	2.1704	4.3330	2.0821	3.9530	1.0893
H9	1.0893	2.0821	3.9530	4.3330	2.1704	3.4636	3.3092	4.2705		2.3493	4.6561	5.2152	2.5207	4.1584	4.1584	5.3133
H10	2.0821	1.0893	4.3330	3.9530	3.4636	2.1704	4.2705	3.3092	2.3493		5.2152	4.6561	4.1584	2.5207	5.3133	4.1584
H11	3.9530	4.3330	1.0893	2.0821	3.3092	4.2705	2.1704	3.4636	4.6561	5.2152		2.3493	4.1584	5.3133	2.5207	4.1584
H12	4.3330	3.9530	2.0821	1.0893	4.2705	3.3092	3.4636	2.1704	5.2152	4.6561	2.3493		5.3133	4.1584	4.1584	2.5207
H13	2.1704	3.3092	3.4636	4.2705	1.0893	3.9530	2.0821	4.3330	2.5207	4.1584	4.1584	5.3133		4.6561	2.3493	5.2152
H14	3.3092	2.1704	4.2705	3.4636	3.9530	1.0893	4.3330	2.0821	4.1584	2.5207	5.3133	4.1584	4.6561		5.2152	2.3493
H15	3.4636	4.2705	2.1704	3.3092	2.0821	4.3330	1.0893	3.9530	4.1584	5.3133	2.5207	4.1584	2.3493	5.2152		4.6561
H16	4.2705	3.4636	3.3092	2.1704	4.3330	2.0821	3.9530	1.0893	5.3133	4.1584	4.1584	2.5207	5.2152	2.3493	4.6561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	126.865	C1	C2	H10	117.590
C1	C5	C7	126.865	C1	C5	H13	115.370
C2	C1	C5	126.865	C2	C1	H9	117.590
C2	C6	C8	126.865	C2	C6	H14	115.370
C3	C4	C8	126.865	C3	C4	H12	117.590
C3	C7	C5	126.865	C3	C7	H15	115.370
C4	C3	C7	126.865	C4	C3	H11	117.590
C4	C8	C6	126.865	C4	C8	H16	115.370
C5	C1	H9	115.370	C5	C7	H15	117.590
C6	C2	H10	115.370	C6	C8	H16	117.590
C7	C3	H11	115.370	C7	C5	H13	117.590
C8	C4	H12	115.370	C8	C6	H14	117.590

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B1B95/6-31+G**

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	-0.145
2	C	-0.145
3	C	-0.145
4	C	-0.145
5	C	-0.145
6	C	-0.145
7	C	-0.145
8	C	-0.145
9	H	0.145
10	H	0.145
11	H	0.145
12	H	0.145
13	H	0.145
14	H	0.145
15	H	0.145
16	H	0.145

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	15.508	0.000	0.000
y	0.000	15.508	0.000
z	0.000	0.000	9.603

<r²>	234.694
(<r²>)^1/2	15.320

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)