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	hartrees
Energy at 0K	-309.620458
Energy at 298.15K	-309.628225
Nuclear repulsion energy	322.483422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3055	0.00
2	A₁	1722	1671	0.00
3	A₁	1237	1200	0.00
4	A₁	884	858	0.00
5	A₁	770	747	0.00
6	A₁	175	170	0.00
7	A₂	3117	3024	0.00
8	A₂	1377	1336	0.00
9	A₂	994	965	0.00
10	A₂	931	903	0.00
11	A₂	232	225	0.00
12	B₁	3126	3033	0.00
13	B₁	1460	1417	0.00
14	B₁	1047	1016	0.00
15	B₁	968	939	0.00
16	B₁	663	644	0.00
17	B₁	260	253	0.00
18	B₂	3136	3043	28.22
19	B₂	1694	1644	0.50
20	B₂	1235	1199	1.24
21	B₂	678	658	93.85
22	B₂	288	280	1.67
23	E	3143	3050	61.57
23	E	3143	3050	61.57
24	E	3120	3027	0.81
24	E	3120	3027	0.81
25	E	1693	1643	3.18
25	E	1693	1643	3.18
26	E	1423	1381	0.10
26	E	1423	1381	0.10
27	E	1251	1214	1.49
27	E	1251	1214	1.49
28	E	988	959	0.66
28	E	988	959	0.66
29	E	955	926	1.19
29	E	955	926	1.19
30	E	809	785	20.64
30	E	809	785	20.64
31	E	644	625	20.32
31	E	644	625	20.32
32	E	356	345	1.31
32	E	356	345	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.673	1.571	0.374
C2	-0.673	1.571	0.374
C3	0.673	-1.571	0.374
C4	-0.673	-1.571	0.374
C5	1.571	0.673	-0.374
C6	-1.571	0.673	-0.374
C7	1.571	-0.673	-0.374
C8	-1.571	-0.673	-0.374
H9	1.174	2.370	0.930
H10	-1.174	2.370	0.930
H11	1.174	-2.370	0.930
H12	-1.174	-2.370	0.930
H13	2.370	1.174	-0.930
H14	-2.370	1.174	-0.930
H15	2.370	-1.174	-0.930
H16	-2.370	-1.174	-0.930

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3452	3.1415	3.4174	1.4743	2.5297	2.5297	3.2597	1.0951	2.0878	4.0110	4.3872	2.1769	3.3338	3.4810	4.3004
C2	1.3452		3.4174	3.1415	2.5297	1.4743	3.2597	2.5297	2.0878	1.0951	4.3872	4.0110	3.3338	2.1769	4.3004	3.4810
C3	3.1415	3.4174		1.3452	2.5297	3.2597	1.4743	2.5297	4.0110	4.3872	1.0951	2.0878	3.4810	4.3004	2.1769	3.3338
C4	3.4174	3.1415	1.3452		3.2597	2.5297	2.5297	1.4743	4.3872	4.0110	2.0878	1.0951	4.3004	3.4810	3.3338	2.1769
C5	1.4743	2.5297	2.5297	3.2597		3.1415	1.3452	3.4174	2.1769	3.4810	3.3338	4.3004	1.0951	4.0110	2.0878	4.3872
C6	2.5297	1.4743	3.2597	2.5297	3.1415		3.4174	1.3452	3.4810	2.1769	4.3004	3.3338	4.0110	1.0951	4.3872	2.0878
C7	2.5297	3.2597	1.4743	2.5297	1.3452	3.4174		3.1415	3.3338	4.3004	2.1769	3.4810	2.0878	4.3872	1.0951	4.0110
C8	3.2597	2.5297	2.5297	1.4743	3.4174	1.3452	3.1415		4.3004	3.3338	3.4810	2.1769	4.3872	2.0878	4.0110	1.0951
H9	1.0951	2.0878	4.0110	4.3872	2.1769	3.4810	3.3338	4.3004		2.3488	4.7395	5.2896	2.5136	4.1774	4.1774	5.3462
H10	2.0878	1.0951	4.3872	4.0110	3.4810	2.1769	4.3004	3.3338	2.3488		5.2896	4.7395	4.1774	2.5136	5.3462	4.1774
H11	4.0110	4.3872	1.0951	2.0878	3.3338	4.3004	2.1769	3.4810	4.7395	5.2896		2.3488	4.1774	5.3462	2.5136	4.1774
H12	4.3872	4.0110	2.0878	1.0951	4.3004	3.3338	3.4810	2.1769	5.2896	4.7395	2.3488		5.3462	4.1774	4.1774	2.5136
H13	2.1769	3.3338	3.4810	4.3004	1.0951	4.0110	2.0878	4.3872	2.5136	4.1774	4.1774	5.3462		4.7395	2.3488	5.2896
H14	3.3338	2.1769	4.3004	3.4810	4.0110	1.0951	4.3872	2.0878	4.1774	2.5136	5.3462	4.1774	4.7395		5.2896	2.3488
H15	3.4810	4.3004	2.1769	3.3338	2.0878	4.3872	1.0951	4.0110	4.1774	5.3462	2.5136	4.1774	2.3488	5.2896		4.7395
H16	4.3004	3.4810	3.3338	2.1769	4.3872	2.0878	4.0110	1.0951	5.3462	4.1774	4.1774	2.5136	5.2896	2.3488	4.7395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	127.531	C1	C2	H10	117.273
C1	C5	C7	127.531	C1	C5	H13	115.027
C2	C1	C5	127.531	C2	C1	H9	117.273
C2	C6	C8	127.531	C2	C6	H14	115.027
C3	C4	C8	127.531	C3	C4	H12	117.273
C3	C7	C5	127.531	C3	C7	H15	115.027
C4	C3	C7	127.531	C4	C3	H11	117.273
C4	C8	C6	127.531	C4	C8	H16	115.027
C5	C1	H9	115.027	C5	C7	H15	117.273
C6	C2	H10	115.027	C6	C8	H16	117.273
C7	C3	H11	115.027	C7	C5	H13	117.273
C8	C4	H12	115.027	C8	C6	H14	117.273

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B3LYP/aug-cc-pVDZ

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	0.748
2	C	0.748
3	C	0.748
4	C	0.748
5	C	0.748
6	C	0.748
7	C	0.748
8	C	0.748
9	H	-0.748
10	H	-0.748
11	H	-0.748
12	H	-0.748
13	H	-0.748
14	H	-0.748
15	H	-0.748
16	H	-0.748

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	16.432	0.000	0.000
y	0.000	16.432	0.000
z	0.000	0.000	10.369

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)