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	hartrees
Energy at 0K	-309.486471
Energy at 298.15K	-309.494091
HF Energy	-309.486471
Nuclear repulsion energy	323.873366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	3042	0.00
2	A₁	1672	1648	0.00
3	A₁	1215	1198	0.00
4	A₁	872	860	0.00
5	A₁	759	749	0.00
6	A₁	175	173	0.00
7	A₂	3052	3009	0.00
8	A₂	1361	1342	0.00
9	A₂	976	962	0.00
10	A₂	924	911	0.00
11	A₂	221	217	0.00
12	B₁	3061	3018	0.00
13	B₁	1442	1421	0.00
14	B₁	1026	1012	0.00
15	B₁	948	935	0.00
16	B₁	654	645	0.00
17	B₁	255	251	0.00
18	B₂	3072	3029	42.50
19	B₂	1660	1636	0.64
20	B₂	1213	1196	0.94
21	B₂	664	654	82.31
22	B₂	285	281	1.59
23	E	3079	3036	81.74
23	E	3079	3036	81.74
24	E	3055	3012	2.00
24	E	3055	3012	2.00
25	E	1649	1626	2.29
25	E	1649	1626	2.29
26	E	1404	1384	0.11
26	E	1404	1384	0.11
27	E	1230	1212	1.34
27	E	1230	1212	1.34
28	E	970	956	0.92
28	E	970	956	0.92
29	E	941	928	1.42
29	E	941	928	1.42
30	E	794	783	19.01
30	E	794	783	19.01
31	E	634	625	18.76
31	E	634	625	18.76
32	E	339	334	1.41
32	E	339	334	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.671	1.559	0.381
C2	-0.671	1.559	0.381
C3	0.671	-1.559	0.381
C4	-0.671	-1.559	0.381
C5	1.559	0.671	-0.381
C6	1.559	-0.671	-0.381
C7	-1.559	0.671	-0.381
C8	-1.559	-0.671	-0.381
H9	1.175	2.350	0.939
H10	-1.175	2.350	0.939
H11	1.175	-2.350	0.939
H12	-1.175	-2.350	0.939
H13	2.350	1.175	-0.939
H14	2.350	-1.175	-0.939
H15	-2.350	1.175	-0.939
H16	-2.350	-1.175	-0.939

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3422	3.1176	3.3942	1.4684	2.5181	2.5181	3.2442	1.0912	2.0842	3.9804	4.3585	2.1697	3.4687	3.3190	4.2825
C2	1.3422		3.3942	3.1176	2.5181	3.2442	1.4684	2.5181	2.0842	1.0912	4.3585	3.9804	3.3190	4.2825	2.1697	3.4687
C3	3.1176	3.3942		1.3422	2.5181	1.4684	3.2442	2.5181	3.9804	4.3585	1.0912	2.0842	3.4687	2.1697	4.2825	3.3190
C4	3.3942	3.1176	1.3422		3.2442	2.5181	2.5181	1.4684	4.3585	3.9804	2.0842	1.0912	4.2825	3.3190	3.4687	2.1697
C5	1.4684	2.5181	2.5181	3.2442		1.3422	3.1176	3.3942	2.1697	3.4687	3.3190	4.2825	1.0912	2.0842	3.9804	4.3585
C6	2.5181	3.2442	1.4684	2.5181	1.3422		3.3942	3.1176	3.3190	4.2825	2.1697	3.4687	2.0842	1.0912	4.3585	3.9804
C7	2.5181	1.4684	3.2442	2.5181	3.1176	3.3942		1.3422	3.4687	2.1697	4.2825	3.3190	3.9804	4.3585	1.0912	2.0842
C8	3.2442	2.5181	2.5181	1.4684	3.3942	3.1176	1.3422		4.2825	3.3190	3.4687	2.1697	4.3585	3.9804	2.0842	1.0912
H9	1.0912	2.0842	3.9804	4.3585	2.1697	3.3190	3.4687	4.2825		2.3493	4.6999	5.2544	2.5076	4.1629	4.1629	5.3264
H10	2.0842	1.0912	4.3585	3.9804	3.4687	4.2825	2.1697	3.3190	2.3493		5.2544	4.6999	4.1629	5.3264	2.5076	4.1629
H11	3.9804	4.3585	1.0912	2.0842	3.3190	2.1697	4.2825	3.4687	4.6999	5.2544		2.3493	4.1629	2.5076	5.3264	4.1629
H12	4.3585	3.9804	2.0842	1.0912	4.2825	3.4687	3.3190	2.1697	5.2544	4.6999	2.3493		5.3264	4.1629	4.1629	2.5076
H13	2.1697	3.3190	3.4687	4.2825	1.0912	2.0842	3.9804	4.3585	2.5076	4.1629	4.1629	5.3264		2.3493	4.6999	5.2544
H14	3.4687	4.2825	2.1697	3.3190	2.0842	1.0912	4.3585	3.9804	4.1629	5.3264	2.5076	4.1629	2.3493		5.2544	4.6999
H15	3.3190	2.1697	4.2825	3.4687	3.9804	4.3585	1.0912	2.0842	4.1629	2.5076	5.3264	4.1629	4.6999	5.2544		2.3493
H16	4.2825	3.4687	3.3190	2.1697	4.3585	3.9804	2.0842	1.0912	5.3264	4.1629	4.1629	2.5076	5.2544	4.6999	2.3493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	46.711	C1	C2	H10	118.646
C1	C5	C7	53.326	C1	C5	H13	114.594
C2	C1	C5	126.674	C2	C1	H9	118.646
C2	C6	C8	46.711	C2	C6	H14	159.028
C3	C4	C8	126.674	C3	C4	H12	118.646
C3	C7	C5	46.711	C3	C7	H15	159.028
C4	C3	C7	46.711	C4	C3	H11	118.646
C4	C8	C6	53.326	C4	C8	H16	114.594
C5	C1	H9	114.594	C5	C7	H15	133.513
C6	C2	H10	159.028	C6	C8	H16	133.513
C7	C3	H11	159.028	C7	C5	H13	133.513
C8	C4	H12	114.594	C8	C6	H14	133.513

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B97D3/cc-pVTZ

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	-0.099
2	C	-0.099
3	C	-0.099
4	C	-0.099
5	C	-0.099
6	C	-0.099
7	C	-0.099
8	C	-0.099
9	H	0.099
10	H	0.099
11	H	0.099
12	H	0.099
13	H	0.099
14	H	0.099
15	H	0.099
16	H	0.099

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	15.637	0.000	0.000
y	0.000	15.637	0.000
z	0.000	0.000	8.789

<r²>	236.159
(<r²>)^1/2	15.367

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)