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	hartrees
Energy at 0K	-309.496659
Energy at 298.15K	-309.504489
HF Energy	-309.496659
Nuclear repulsion energy	324.176493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3042	0.00
2	A₁	1770	1686	0.00
3	A₁	1250	1191	0.00
4	A₁	904	861	0.00
5	A₁	773	736	0.00
6	A₁	179	171	0.00
7	A₂	3160	3010	0.00
8	A₂	1386	1320	0.00
9	A₂	1019	971	0.00
10	A₂	939	895	0.00
11	A₂	236	225	0.00
12	B₁	3168	3018	0.00
13	B₁	1486	1416	0.00
14	B₁	1058	1007	0.00
15	B₁	992	945	0.00
16	B₁	679	647	0.00
17	B₁	253	241	0.00
18	B₂	3180	3030	32.12
19	B₂	1735	1652	0.80
20	B₂	1250	1191	2.48
21	B₂	680	648	109.10
22	B₂	290	277	2.69
23	E	3187	3036	61.40
23	E	3187	3036	61.40
24	E	3163	3013	1.33
24	E	3163	3013	1.33
25	E	1744	1661	3.95
25	E	1744	1661	3.95
26	E	1438	1370	0.09
26	E	1438	1370	0.09
27	E	1264	1204	0.81
27	E	1264	1204	0.81
28	E	1009	961	0.34
28	E	1009	961	0.34
29	E	973	927	1.57
29	E	973	927	1.57
30	E	820	781	26.22
30	E	820	781	26.22
31	E	645	614	24.69
31	E	645	614	24.69
32	E	364	347	2.23
32	E	364	347	2.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	1.550	0.399
C2	-0.669	1.550	0.399
C3	0.669	-1.550	0.399
C4	-0.669	-1.550	0.399
C5	1.550	0.669	-0.399
C6	1.550	-0.669	-0.399
C7	-1.550	0.669	-0.399
C8	-1.550	-0.669	-0.399
H9	1.191	2.296	0.998
H10	-1.191	2.296	0.998
H11	1.191	-2.296	0.998
H12	-1.191	-2.296	0.998
H13	2.296	1.191	-0.998
H14	2.296	-1.191	-0.998
H15	-2.296	1.191	-0.998
H16	-2.296	-1.191	-0.998

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3373	3.1005	3.3766	1.4799	2.5172	2.5172	3.2377	1.0904	2.0918	3.9277	4.3143	2.1745	3.4809	3.2969	4.2729
C2	1.3373		3.3766	3.1005	2.5172	3.2377	1.4799	2.5172	2.0918	1.0904	4.3143	3.9277	3.2969	4.2729	2.1745	3.4809
C3	3.1005	3.3766		1.3373	2.5172	1.4799	3.2377	2.5172	3.9277	4.3143	1.0904	2.0918	3.4809	2.1745	4.2729	3.2969
C4	3.3766	3.1005	1.3373		3.2377	2.5172	2.5172	1.4799	4.3143	3.9277	2.0918	1.0904	4.2729	3.2969	3.4809	2.1745
C5	1.4799	2.5172	2.5172	3.2377		1.3373	3.1005	3.3766	2.1745	3.4809	3.2969	4.2729	1.0904	2.0918	3.9277	4.3143
C6	2.5172	3.2377	1.4799	2.5172	1.3373		3.3766	3.1005	3.2969	4.2729	2.1745	3.4809	2.0918	1.0904	4.3143	3.9277
C7	2.5172	1.4799	3.2377	2.5172	3.1005	3.3766		1.3373	3.4809	2.1745	4.2729	3.2969	3.9277	4.3143	1.0904	2.0918
C8	3.2377	2.5172	2.5172	1.4799	3.3766	3.1005	1.3373		4.2729	3.2969	3.4809	2.1745	4.3143	3.9277	2.0918	1.0904
H9	1.0904	2.0918	3.9277	4.3143	2.1745	3.2969	3.4809	4.2729		2.3828	4.5921	5.1735	2.5351	4.1676	4.1676	5.3208
H10	2.0918	1.0904	4.3143	3.9277	3.4809	4.2729	2.1745	3.2969	2.3828		5.1735	4.5921	4.1676	5.3208	2.5351	4.1676
H11	3.9277	4.3143	1.0904	2.0918	3.2969	2.1745	4.2729	3.4809	4.5921	5.1735		2.3828	4.1676	2.5351	5.3208	4.1676
H12	4.3143	3.9277	2.0918	1.0904	4.2729	3.4809	3.2969	2.1745	5.1735	4.5921	2.3828		5.3208	4.1676	4.1676	2.5351
H13	2.1745	3.2969	3.4809	4.2729	1.0904	2.0918	3.9277	4.3143	2.5351	4.1676	4.1676	5.3208		2.3828	4.5921	5.1735
H14	3.4809	4.2729	2.1745	3.2969	2.0918	1.0904	4.3143	3.9277	4.1676	5.3208	2.5351	4.1676	2.3828		5.1735	4.5921
H15	3.2969	2.1745	4.2729	3.4809	3.9277	4.3143	1.0904	2.0918	4.1676	2.5351	5.3208	4.1676	4.5921	5.1735		2.3828
H16	4.2729	3.4809	3.2969	2.1745	4.3143	3.9277	2.0918	1.0904	5.3208	4.1676	4.1676	2.5351	5.1735	4.5921	2.3828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	46.738	C1	C2	H10	118.646
C1	C5	C7	53.435	C1	C5	H13	114.714
C2	C1	C5	126.565	C2	C1	H9	118.646
C2	C6	C8	46.738	C2	C6	H14	158.854
C3	C4	C8	126.565	C3	C4	H12	118.646
C3	C7	C5	46.738	C3	C7	H15	158.854
C4	C3	C7	46.738	C4	C3	H11	118.646
C4	C8	C6	53.435	C4	C8	H16	114.714
C5	C1	H9	114.714	C5	C7	H15	133.150
C6	C2	H10	158.854	C6	C8	H16	133.150
C7	C3	H11	158.854	C7	C5	H13	133.150
C8	C4	H12	114.714	C8	C6	H14	133.150

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: wB97X-D/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	-0.150
2	C	-0.150
3	C	-0.150
4	C	-0.150
5	C	-0.150
6	C	-0.150
7	C	-0.150
8	C	-0.150
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150
13	H	0.150
14	H	0.150
15	H	0.150
16	H	0.150

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	15.319	0.000	0.000
y	0.000	15.319	0.000
z	0.000	0.000	9.556

<r²>	235.126
(<r²>)^1/2	15.334

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)