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	hartrees
Energy at 0K	-309.608705
Energy at 298.15K	-309.616494
Nuclear repulsion energy	323.645306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3033	0.00
2	A₁	1730	1669	0.00
3	A₁	1236	1192	0.00
4	A₁	892	860	0.00
5	A₁	784	757	0.00
6	A₁	175	169	0.00
7	A₂	3106	2998	0.00
8	A₂	1379	1331	0.00
9	A₂	1006	970	0.00
10	A₂	939	906	0.00
11	A₂	229	221	0.00
12	B₁	3117	3008	0.00
13	B₁	1463	1412	0.00
14	B₁	1044	1008	0.00
15	B₁	980	946	0.00
16	B₁	672	649	0.00
17	B₁	264	255	0.00
18	B₂	3128	3019	37.69
19	B₂	1704	1645	0.76
20	B₂	1240	1197	0.59
21	B₂	690	666	63.73
22	B₂	290	280	0.74
23	E	3136	3026	75.05
23	E	3136	3026	75.05
24	E	3111	3002	1.29
24	E	3111	3002	1.29
25	E	1701	1641	1.38
25	E	1701	1641	1.38
26	E	1428	1378	0.01
26	E	1428	1378	0.01
27	E	1253	1209	1.16
27	E	1253	1209	1.16
28	E	999	964	0.76
28	E	999	964	0.76
29	E	957	923	1.22
29	E	957	923	1.22
30	E	818	789	13.03
30	E	818	789	13.03
31	E	652	629	15.18
31	E	652	629	15.18
32	E	362	349	0.54
32	E	362	349	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	1.568	0.369
C2	-0.669	1.568	0.369
C3	0.669	-1.568	0.369
C4	-0.669	-1.568	0.369
C5	1.568	0.669	-0.369
C6	-1.568	0.669	-0.369
C7	1.568	-0.669	-0.369
C8	-1.568	-0.669	-0.369
H9	1.170	2.365	0.917
H10	-1.170	2.365	0.917
H11	1.170	-2.365	0.917
H12	-1.170	-2.365	0.917
H13	2.365	1.170	-0.917
H14	-2.365	1.170	-0.917
H15	2.365	-1.170	-0.917
H16	-2.365	-1.170	-0.917

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3378	3.1367	3.4101	1.4708	2.5218	2.5218	3.2489	1.0892	2.0777	4.0031	4.3767	2.1657	3.3194	3.4685	4.2848
C2	1.3378		3.4101	3.1367	2.5218	1.4708	3.2489	2.5218	2.0777	1.0892	4.3767	4.0031	3.3194	2.1657	4.2848	3.4685
C3	3.1367	3.4101		1.3378	2.5218	3.2489	1.4708	2.5218	4.0031	4.3767	1.0892	2.0777	3.4685	4.2848	2.1657	3.3194
C4	3.4101	3.1367	1.3378		3.2489	2.5218	2.5218	1.4708	4.3767	4.0031	2.0777	1.0892	4.2848	3.4685	3.3194	2.1657
C5	1.4708	2.5218	2.5218	3.2489		3.1367	1.3378	3.4101	2.1657	3.4685	3.3194	4.2848	1.0892	4.0031	2.0777	4.3767
C6	2.5218	1.4708	3.2489	2.5218	3.1367		3.4101	1.3378	3.4685	2.1657	4.2848	3.3194	4.0031	1.0892	4.3767	2.0777
C7	2.5218	3.2489	1.4708	2.5218	1.3378	3.4101		3.1367	3.3194	4.2848	2.1657	3.4685	2.0777	4.3767	1.0892	4.0031
C8	3.2489	2.5218	2.5218	1.4708	3.4101	1.3378	3.1367		4.2848	3.3194	3.4685	2.1657	4.3767	2.0777	4.0031	1.0892
H9	1.0892	2.0777	4.0031	4.3767	2.1657	3.4685	3.3194	4.2848		2.3402	4.7306	5.2778	2.4939	4.1581	4.1581	5.3255
H10	2.0777	1.0892	4.3767	4.0031	3.4685	2.1657	4.2848	3.3194	2.3402		5.2778	4.7306	4.1581	2.4939	5.3255	4.1581
H11	4.0031	4.3767	1.0892	2.0777	3.3194	4.2848	2.1657	3.4685	4.7306	5.2778		2.3402	4.1581	5.3255	2.4939	4.1581
H12	4.3767	4.0031	2.0777	1.0892	4.2848	3.3194	3.4685	2.1657	5.2778	4.7306	2.3402		5.3255	4.1581	4.1581	2.4939
H13	2.1657	3.3194	3.4685	4.2848	1.0892	4.0031	2.0777	4.3767	2.4939	4.1581	4.1581	5.3255		4.7306	2.3402	5.2778
H14	3.3194	2.1657	4.2848	3.4685	4.0031	1.0892	4.3767	2.0777	4.1581	2.4939	5.3255	4.1581	4.7306		5.2778	2.3402
H15	3.4685	4.2848	2.1657	3.3194	2.0777	4.3767	1.0892	4.0031	4.1581	5.3255	2.4939	4.1581	2.3402	5.2778		4.7306
H16	4.2848	3.4685	3.3194	2.1657	4.3767	2.0777	4.0031	1.0892	5.3255	4.1581	4.1581	2.4939	5.2778	2.3402	4.7306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	127.704	C1	C2	H10	117.398
C1	C5	C7	127.704	C1	C5	H13	114.738
C2	C1	C5	127.704	C2	C1	H9	117.398
C2	C6	C8	127.704	C2	C6	H14	114.738
C3	C4	C8	127.704	C3	C4	H12	117.398
C3	C7	C5	127.704	C3	C7	H15	114.738
C4	C3	C7	127.704	C4	C3	H11	117.398
C4	C8	C6	127.704	C4	C8	H16	114.738
C5	C1	H9	114.738	C5	C7	H15	117.398
C6	C2	H10	114.738	C6	C8	H16	117.398
C7	C3	H11	114.738	C7	C5	H13	117.398
C8	C4	H12	114.738	C8	C6	H14	117.398

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.071
2	C	-0.071
3	C	-0.071
4	C	-0.071
5	C	-0.071
6	C	-0.071
7	C	-0.071
8	C	-0.071
9	H	0.071
10	H	0.071
11	H	0.071
12	H	0.071
13	H	0.071
14	H	0.071
15	H	0.071
16	H	0.071

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	14.316	0.000	0.000
y	0.000	14.316	0.000
z	0.000	0.000	7.316

<r²>	236.665
(<r²>)^1/2	15.384

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)