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	hartrees
Energy at 0K	-307.779207
Energy at 298.15K	-307.787158
HF Energy	-307.779207
Nuclear repulsion energy	325.580790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	3041	0.00
2	A₁	1764	1672	0.00
3	A₁	1292	1224	0.00
4	A₁	903	856	0.00
5	A₁	783	742	0.00
6	A₁	195	184	0.00
7	A₂	3171	3006	0.00
8	A₂	1440	1365	0.00
9	A₂	1055	1000	0.00
10	A₂	965	914	0.00
11	A₂	240	227	0.00
12	B₁	3180	3014	0.00
13	B₁	1501	1423	0.00
14	B₁	1067	1011	0.00
15	B₁	1008	955	0.00
16	B₁	699	662	0.00
17	B₁	257	244	0.00
18	B₂	3193	3026	28.69
19	B₂	1743	1652	2.76
20	B₂	1284	1217	2.38
21	B₂	706	669	113.64
22	B₂	310	294	3.87
23	E	3201	3034	43.40
23	E	3201	3034	43.40
24	E	3175	3009	0.49
24	E	3175	3009	0.49
25	E	1743	1652	0.95
25	E	1743	1652	0.95
26	E	1476	1399	2.17
26	E	1476	1399	2.17
27	E	1304	1236	0.32
27	E	1304	1236	0.32
28	E	1039	984	0.32
28	E	1039	984	0.32
29	E	982	931	2.90
29	E	982	931	2.90
30	E	828	785	25.72
30	E	828	785	25.72
31	E	657	623	26.09
31	E	657	623	26.09
32	E	371	351	2.41
32	E	371	351	2.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.666	1.540	0.407
C2	-0.666	1.540	0.407
C3	0.666	-1.540	0.407
C4	-0.666	-1.540	0.407
C5	1.540	0.666	-0.407
C6	1.540	-0.666	-0.407
C7	-1.540	0.666	-0.407
C8	-1.540	-0.666	-0.407
H9	1.196	2.275	1.012
H10	-1.196	2.275	1.012
H11	1.196	-2.275	1.012
H12	-1.196	-2.275	1.012
H13	2.275	1.196	-1.012
H14	2.275	-1.196	-1.012
H15	-2.275	1.196	-1.012
H16	-2.275	-1.196	-1.012

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3328	3.0806	3.3565	1.4799	2.5091	2.5091	3.2251	1.0892	2.0913	3.8991	4.2884	2.1728	3.4767	3.2841	4.2605
C2	1.3328		3.3565	3.0806	2.5091	3.2251	1.4799	2.5091	2.0913	1.0892	4.2884	3.8991	3.2841	4.2605	2.1728	3.4767
C3	3.0806	3.3565		1.3328	2.5091	1.4799	3.2251	2.5091	3.8991	4.2884	1.0892	2.0913	3.4767	2.1728	4.2605	3.2841
C4	3.3565	3.0806	1.3328		3.2251	2.5091	2.5091	1.4799	4.2884	3.8991	2.0913	1.0892	4.2605	3.2841	3.4767	2.1728
C5	1.4799	2.5091	2.5091	3.2251		1.3328	3.0806	3.3565	2.1728	3.4767	3.2841	4.2605	1.0892	2.0913	3.8991	4.2884
C6	2.5091	3.2251	1.4799	2.5091	1.3328		3.3565	3.0806	3.2841	4.2605	2.1728	3.4767	2.0913	1.0892	4.2884	3.8991
C7	2.5091	1.4799	3.2251	2.5091	3.0806	3.3565		1.3328	3.4767	2.1728	4.2605	3.2841	3.8991	4.2884	1.0892	2.0913
C8	3.2251	2.5091	2.5091	1.4799	3.3565	3.0806	1.3328		4.2605	3.2841	3.4767	2.1728	4.2884	3.8991	2.0913	1.0892
H9	1.0892	2.0913	3.8991	4.2884	2.1728	3.2841	3.4767	4.2605		2.3912	4.5501	5.1401	2.5358	4.1606	4.1606	5.3095
H10	2.0913	1.0892	4.2884	3.8991	3.4767	4.2605	2.1728	3.2841	2.3912		5.1401	4.5501	4.1606	5.3095	2.5358	4.1606
H11	3.8991	4.2884	1.0892	2.0913	3.2841	2.1728	4.2605	3.4767	4.5501	5.1401		2.3912	4.1606	2.5358	5.3095	4.1606
H12	4.2884	3.8991	2.0913	1.0892	4.2605	3.4767	3.2841	2.1728	5.1401	4.5501	2.3912		5.3095	4.1606	4.1606	2.5358
H13	2.1728	3.2841	3.4767	4.2605	1.0892	2.0913	3.8991	4.2884	2.5358	4.1606	4.1606	5.3095		2.3912	4.5501	5.1401
H14	3.4767	4.2605	2.1728	3.2841	2.0913	1.0892	4.2884	3.8991	4.1606	5.3095	2.5358	4.1606	2.3912		5.1401	4.5501
H15	3.2841	2.1728	4.2605	3.4767	3.8991	4.2884	1.0892	2.0913	4.1606	2.5358	5.3095	4.1606	4.5501	5.1401		2.3912
H16	4.2605	3.4767	3.2841	2.1728	4.2884	3.8991	2.0913	1.0892	5.3095	4.1606	4.1606	2.5358	5.1401	4.5501	2.3912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	46.826	C1	C2	H10	119.069
C1	C5	C7	53.805	C1	C5	H13	114.653
C2	C1	C5	126.195	C2	C1	H9	119.069
C2	C6	C8	46.826	C2	C6	H14	159.106
C3	C4	C8	126.195	C3	C4	H12	119.069
C3	C7	C5	46.826	C3	C7	H15	159.106
C4	C3	C7	46.826	C4	C3	H11	119.069
C4	C8	C6	53.805	C4	C8	H16	114.653
C5	C1	H9	114.653	C5	C7	H15	132.417
C6	C2	H10	159.106	C6	C8	H16	132.417
C7	C3	H11	159.106	C7	C5	H13	132.417
C8	C4	H12	114.653	C8	C6	H14	132.417

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: wB97X-D/3-21G*

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	-0.220
2	C	-0.220
3	C	-0.220
4	C	-0.220
5	C	-0.220
6	C	-0.220
7	C	-0.220
8	C	-0.220
9	H	0.220
10	H	0.220
11	H	0.220
12	H	0.220
13	H	0.220
14	H	0.220
15	H	0.220
16	H	0.220

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	12.457	0.000	0.000
y	0.000	12.457	0.000
z	0.000	0.000	6.152

<r²>	231.278
(<r²>)^1/2	15.208

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)