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	hartrees
Energy at 0K	-49.935448
Energy at 298.15K	-49.943079
Nuclear repulsion energy	162.668399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	3031	0.00
2	A₁	1687	1636	0.00
3	A₁	1227	1190	0.00
4	A₁	877	850	0.00
5	A₁	761	737	0.00
6	A₁	172	167	0.00
7	A₂	3091	2997	0.00
8	A₂	1364	1322	0.00
9	A₂	987	957	0.00
10	A₂	923	895	0.00
11	A₂	224	218	0.00
12	B₁	3101	3006	0.00
13	B₁	1457	1413	0.00
14	B₁	1031	1000	0.00
15	B₁	961	932	0.00
16	B₁	652	632	0.00
17	B₁	258	250	0.00
18	B₂	3112	3017	55.34
19	B₂	1674	1623	0.88
20	B₂	1224	1187	0.89
21	B₂	677	656	105.97
22	B₂	287	278	2.07
23	E	3119	3024	103.61
23	E	3119	3024	103.61
24	E	3095	3000	2.48
24	E	3095	3000	2.48
25	E	1667	1616	3.30
25	E	1667	1616	3.30
26	E	1417	1373	0.02
26	E	1417	1373	0.02
27	E	1241	1203	0.83
27	E	1241	1203	0.83
28	E	979	949	0.70
28	E	979	949	0.70
29	E	946	917	2.59
29	E	946	917	2.59
30	E	799	774	21.22
30	E	799	774	21.22
31	E	638	618	22.17
31	E	638	618	22.17
32	E	347	337	1.67
32	E	347	337	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.675	1.577	0.381
C2	-0.675	1.577	0.381
C3	0.675	-1.577	0.381
C4	-0.675	-1.577	0.381
C5	1.577	0.675	-0.381
C6	-1.577	0.675	-0.381
C7	1.577	-0.675	-0.381
C8	-1.577	-0.675	-0.381
H9	1.178	2.372	0.939
H10	-1.178	2.372	0.939
H11	1.178	-2.372	0.939
H12	-1.178	-2.372	0.939
H13	2.372	1.178	-0.939
H14	-2.372	1.178	-0.939
H15	2.372	-1.178	-0.939
H16	-2.372	-1.178	-0.939

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3507	3.1532	3.4303	1.4854	2.5427	2.5427	3.2748	1.0938	2.0928	4.0194	4.3976	2.1864	3.3449	3.4945	4.3151
C2	1.3507		3.4303	3.1532	2.5427	1.4854	3.2748	2.5427	2.0928	1.0938	4.3976	4.0194	3.3449	2.1864	4.3151	3.4945
C3	3.1532	3.4303		1.3507	2.5427	3.2748	1.4854	2.5427	4.0194	4.3976	1.0938	2.0928	3.4945	4.3151	2.1864	3.3449
C4	3.4303	3.1532	1.3507		3.2748	2.5427	2.5427	1.4854	4.3976	4.0194	2.0928	1.0938	4.3151	3.4945	3.3449	2.1864
C5	1.4854	2.5427	2.5427	3.2748		3.1532	1.3507	3.4303	2.1864	3.4945	3.3449	4.3151	1.0938	4.0194	2.0928	4.3976
C6	2.5427	1.4854	3.2748	2.5427	3.1532		3.4303	1.3507	3.4945	2.1864	4.3151	3.3449	4.0194	1.0938	4.3976	2.0928
C7	2.5427	3.2748	1.4854	2.5427	1.3507	3.4303		3.1532	3.3449	4.3151	2.1864	3.4945	2.0928	4.3976	1.0938	4.0194
C8	3.2748	2.5427	2.5427	1.4854	3.4303	1.3507	3.1532		4.3151	3.3449	3.4945	2.1864	4.3976	2.0928	4.0194	1.0938
H9	1.0938	2.0928	4.0194	4.3976	2.1864	3.4945	3.3449	4.3151		2.3568	4.7442	5.2973	2.5249	4.1900	4.1900	5.3607
H10	2.0928	1.0938	4.3976	4.0194	3.4945	2.1864	4.3151	3.3449	2.3568		5.2973	4.7442	4.1900	2.5249	5.3607	4.1900
H11	4.0194	4.3976	1.0938	2.0928	3.3449	4.3151	2.1864	3.4945	4.7442	5.2973		2.3568	4.1900	5.3607	2.5249	4.1900
H12	4.3976	4.0194	2.0928	1.0938	4.3151	3.3449	3.4945	2.1864	5.2973	4.7442	2.3568		5.3607	4.1900	4.1900	2.5249
H13	2.1864	3.3449	3.4945	4.3151	1.0938	4.0194	2.0928	4.3976	2.5249	4.1900	4.1900	5.3607		4.7442	2.3568	5.2973
H14	3.3449	2.1864	4.3151	3.4945	4.0194	1.0938	4.3976	2.0928	4.1900	2.5249	5.3607	4.1900	4.7442		5.2973	2.3568
H15	3.4945	4.3151	2.1864	3.3449	2.0928	4.3976	1.0938	4.0194	4.1900	5.3607	2.5249	4.1900	2.3568	5.2973		4.7442
H16	4.3151	3.4945	3.3449	2.1864	4.3976	2.0928	4.0194	1.0938	5.3607	4.1900	4.1900	2.5249	5.2973	2.3568	4.7442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	127.353	C1	C2	H10	117.379
C1	C5	C7	127.353	C1	C5	H13	115.081
C2	C1	C5	127.353	C2	C1	H9	117.379
C2	C6	C8	127.353	C2	C6	H14	115.081
C3	C4	C8	127.353	C3	C4	H12	117.379
C3	C7	C5	127.353	C3	C7	H15	115.081
C4	C3	C7	127.353	C4	C3	H11	117.379
C4	C8	C6	127.353	C4	C8	H16	115.081
C5	C1	H9	115.081	C5	C7	H15	117.379
C6	C2	H10	115.081	C6	C8	H16	117.379
C7	C3	H11	115.081	C7	C5	H13	117.379
C8	C4	H12	115.081	C8	C6	H14	117.379

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B3LYP/CEP-121G*

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	-0.174
2	C	-0.174
3	C	-0.174
4	C	-0.174
5	C	-0.174
6	C	-0.174
7	C	-0.174
8	C	-0.174
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174
13	H	0.174
14	H	0.174
15	H	0.174
16	H	0.174

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	15.400	0.000	0.000
y	0.000	15.400	0.000
z	0.000	0.000	8.312

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)