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	hartrees
Energy at 0K	-309.462328
Energy at 298.15K	-309.470057
Nuclear repulsion energy	323.677088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3029	0.00
2	A₁	1753	1677	0.00
3	A₁	1247	1193	0.00
4	A₁	901	862	0.00
5	A₁	785	751	0.00
6	A₁	177	170	0.00
7	A₂	3132	2997	0.00
8	A₂	1391	1331	0.00
9	A₂	1008	964	0.00
10	A₂	938	898	0.00
11	A₂	229	220	0.00
12	B₁	3141	3005	0.00
13	B₁	1488	1423	0.00
14	B₁	1060	1014	0.00
15	B₁	979	937	0.00
16	B₁	671	642	0.00
17	B₁	257	246	0.00
18	B₂	3152	3016	41.84
19	B₂	1727	1652	0.76
20	B₂	1248	1194	0.88
21	B₂	686	656	84.67
22	B₂	288	276	1.74
23	E	3159	3023	80.18
23	E	3159	3023	80.18
24	E	3136	3000	1.49
24	E	3136	3000	1.49
25	E	1726	1651	1.72
25	E	1726	1651	1.72
26	E	1444	1381	0.09
26	E	1444	1381	0.09
27	E	1262	1208	0.77
27	E	1262	1208	0.77
28	E	998	955	0.47
28	E	998	955	0.47
29	E	972	930	1.38
29	E	972	930	1.38
30	E	818	783	18.70
30	E	818	783	18.70
31	E	646	618	19.40
31	E	646	618	19.40
32	E	357	342	1.22
32	E	357	342	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.671	1.562	0.379
C2	-0.671	1.562	0.379
C3	0.671	-1.562	0.379
C4	-0.671	-1.562	0.379
C5	1.562	0.671	-0.379
C6	-1.562	0.671	-0.379
C7	1.562	-0.671	-0.379
C8	-1.562	-0.671	-0.379
H9	1.174	2.351	0.941
H10	-1.174	2.351	0.941
H11	1.174	-2.351	0.941
H12	-1.174	-2.351	0.941
H13	2.351	1.174	-0.941
H14	-2.351	1.174	-0.941
H15	2.351	-1.174	-0.941
H16	-2.351	-1.174	-0.941

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3414	3.1233	3.3991	1.4700	2.5200	2.5200	3.2465	1.0918	2.0839	3.9843	4.3618	2.1708	3.3194	3.4710	4.2841
C2	1.3414		3.3991	3.1233	2.5200	1.4700	3.2465	2.5200	2.0839	1.0918	4.3618	3.9843	3.3194	2.1708	4.2841	3.4710
C3	3.1233	3.3991		1.3414	2.5200	3.2465	1.4700	2.5200	3.9843	4.3618	1.0918	2.0839	3.4710	4.2841	2.1708	3.3194
C4	3.3991	3.1233	1.3414		3.2465	2.5200	2.5200	1.4700	4.3618	3.9843	2.0839	1.0918	4.2841	3.4710	3.3194	2.1708
C5	1.4700	2.5200	2.5200	3.2465		3.1233	1.3414	3.3991	2.1708	3.4710	3.3194	4.2841	1.0918	3.9843	2.0839	4.3618
C6	2.5200	1.4700	3.2465	2.5200	3.1233		3.3991	1.3414	3.4710	2.1708	4.2841	3.3194	3.9843	1.0918	4.3618	2.0839
C7	2.5200	3.2465	1.4700	2.5200	1.3414	3.3991		3.1233	3.3194	4.2841	2.1708	3.4710	2.0839	4.3618	1.0918	3.9843
C8	3.2465	2.5200	2.5200	1.4700	3.3991	1.3414	3.1233		4.2841	3.3194	3.4710	2.1708	4.3618	2.0839	3.9843	1.0918
H9	1.0918	2.0839	3.9843	4.3618	2.1708	3.4710	3.3194	4.2841		2.3487	4.7011	5.2552	2.5112	4.1651	4.1651	5.3281
H10	2.0839	1.0918	4.3618	3.9843	3.4710	2.1708	4.2841	3.3194	2.3487		5.2552	4.7011	4.1651	2.5112	5.3281	4.1651
H11	3.9843	4.3618	1.0918	2.0839	3.3194	4.2841	2.1708	3.4710	4.7011	5.2552		2.3487	4.1651	5.3281	2.5112	4.1651
H12	4.3618	3.9843	2.0839	1.0918	4.2841	3.3194	3.4710	2.1708	5.2552	4.7011	2.3487		5.3281	4.1651	4.1651	2.5112
H13	2.1708	3.3194	3.4710	4.2841	1.0918	3.9843	2.0839	4.3618	2.5112	4.1651	4.1651	5.3281		4.7011	2.3487	5.2552
H14	3.3194	2.1708	4.2841	3.4710	3.9843	1.0918	4.3618	2.0839	4.1651	2.5112	5.3281	4.1651	4.7011		5.2552	2.3487
H15	3.4710	4.2841	2.1708	3.3194	2.0839	4.3618	1.0918	3.9843	4.1651	5.3281	2.5112	4.1651	2.3487	5.2552		4.7011
H16	4.2841	3.4710	3.3194	2.1708	4.3618	2.0839	3.9843	1.0918	5.3281	4.1651	4.1651	2.5112	5.2552	2.3487	4.7011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	127.308	C1	C2	H10	117.470
C1	C5	C7	127.308	C1	C5	H13	115.059
C2	C1	C5	127.308	C2	C1	H9	117.470
C2	C6	C8	127.308	C2	C6	H14	115.059
C3	C4	C8	127.308	C3	C4	H12	117.470
C3	C7	C5	127.308	C3	C7	H15	115.059
C4	C3	C7	127.308	C4	C3	H11	117.470
C4	C8	C6	127.308	C4	C8	H16	115.059
C5	C1	H9	115.059	C5	C7	H15	117.470
C6	C2	H10	115.059	C6	C8	H16	117.470
C7	C3	H11	115.059	C7	C5	H13	117.470
C8	C4	H12	115.059	C8	C6	H14	117.470

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B3PW91/6-31G*

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	-0.162
2	C	-0.162
3	C	-0.162
4	C	-0.162
5	C	-0.162
6	C	-0.162
7	C	-0.162
8	C	-0.162
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162
13	H	0.162
14	H	0.162
15	H	0.162
16	H	0.162

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	13.852	0.000	0.000
y	0.000	13.852	0.000
z	0.000	0.000	6.704

<r²>	235.655
(<r²>)^1/2	15.351

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)