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	hartrees
Energy at 0K	-307.638342
Energy at 298.15K	-307.646778
HF Energy	-307.638342
Nuclear repulsion energy	326.071374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	2995	0.00
2	A₁	1871	1696	0.00
3	A₁	1335	1210	0.00
4	A₁	962	872	0.00
5	A₁	829	751	0.00
6	A₁	198	179	0.00
7	A₂	3265	2959	0.00
8	A₂	1501	1360	0.00
9	A₂	1136	1030	0.00
10	A₂	1016	921	0.00
11	A₂	265	240	0.00
12	B₁	3276	2970	0.00
13	B₁	1593	1444	0.00
14	B₁	1144	1037	0.00
15	B₁	1075	974	0.00
16	B₁	740	671	0.00
17	B₁	290	263	0.00
18	B₂	3288	2981	34.82
19	B₂	1841	1669	1.92
20	B₂	1332	1208	1.17
21	B₂	756	686	106.03
22	B₂	318	288	1.32
23	E	3297	2988	68.39
23	E	3297	2988	68.39
24	E	3269	2963	1.93
24	E	3269	2963	1.93
25	E	1852	1678	5.66
25	E	1852	1678	5.66
26	E	1551	1406	0.06
26	E	1551	1406	0.06
27	E	1350	1224	1.28
27	E	1350	1224	1.28
28	E	1128	1022	0.05
28	E	1128	1022	0.05
29	E	1031	935	4.25
29	E	1031	935	4.25
30	E	883	800	20.58
30	E	883	800	20.58
31	E	701	636	23.17
31	E	701	636	23.17
32	E	433	393	0.89
32	E	433	393	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.659	1.545	0.392
C2	-0.659	1.545	0.392
C3	0.659	-1.545	0.392
C4	-0.659	-1.545	0.392
C5	1.545	0.659	-0.392
C6	1.545	-0.659	-0.392
C7	-1.545	0.659	-0.392
C8	-1.545	-0.659	-0.392
H9	1.169	2.288	0.980
H10	-1.169	2.288	0.980
H11	1.169	-2.288	0.980
H12	-1.169	-2.288	0.980
H13	2.288	1.169	-0.980
H14	2.288	-1.169	-0.980
H15	-2.288	1.169	-0.980
H16	-2.288	-1.169	-0.980

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3182	3.0907	3.3600	1.4783	2.5019	2.5019	3.2146	1.0764	2.0596	3.9120	4.2880	2.1631	3.4508	3.2729	4.2357
C2	1.3182		3.3600	3.0907	2.5019	3.2146	1.4783	2.5019	2.0596	1.0764	4.2880	3.9120	3.2729	4.2357	2.1631	3.4508
C3	3.0907	3.3600		1.3182	2.5019	1.4783	3.2146	2.5019	3.9120	4.2880	1.0764	2.0596	3.4508	2.1631	4.2357	3.2729
C4	3.3600	3.0907	1.3182		3.2146	2.5019	2.5019	1.4783	4.2880	3.9120	2.0596	1.0764	4.2357	3.2729	3.4508	2.1631
C5	1.4783	2.5019	2.5019	3.2146		1.3182	3.0907	3.3600	2.1631	3.4508	3.2729	4.2357	1.0764	2.0596	3.9120	4.2880
C6	2.5019	3.2146	1.4783	2.5019	1.3182		3.3600	3.0907	3.2729	4.2357	2.1631	3.4508	2.0596	1.0764	4.2880	3.9120
C7	2.5019	1.4783	3.2146	2.5019	3.0907	3.3600		1.3182	3.4508	2.1631	4.2357	3.2729	3.9120	4.2880	1.0764	2.0596
C8	3.2146	2.5019	2.5019	1.4783	3.3600	3.0907	1.3182		4.2357	3.2729	3.4508	2.1631	4.2880	3.9120	2.0596	1.0764
H9	1.0764	2.0596	3.9120	4.2880	2.1631	3.2729	3.4508	4.2357		2.3389	4.5767	5.1397	2.5196	4.1295	4.1295	5.2685
H10	2.0596	1.0764	4.2880	3.9120	3.4508	4.2357	2.1631	3.2729	2.3389		5.1397	4.5767	4.1295	5.2685	2.5196	4.1295
H11	3.9120	4.2880	1.0764	2.0596	3.2729	2.1631	4.2357	3.4508	4.5767	5.1397		2.3389	4.1295	2.5196	5.2685	4.1295
H12	4.2880	3.9120	2.0596	1.0764	4.2357	3.4508	3.2729	2.1631	5.1397	4.5767	2.3389		5.2685	4.1295	4.1295	2.5196
H13	2.1631	3.2729	3.4508	4.2357	1.0764	2.0596	3.9120	4.2880	2.5196	4.1295	4.1295	5.2685		2.3389	4.5767	5.1397
H14	3.4508	4.2357	2.1631	3.2729	2.0596	1.0764	4.2880	3.9120	4.1295	5.2685	2.5196	4.1295	2.3389		5.1397	4.5767
H15	3.2729	2.1631	4.2357	3.4508	3.9120	4.2880	1.0764	2.0596	4.1295	2.5196	5.2685	4.1295	4.5767	5.1397		2.3389
H16	4.2357	3.4508	3.2729	2.1631	4.2880	3.9120	2.0596	1.0764	5.2685	4.1295	4.1295	2.5196	5.1397	4.5767	2.3389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	46.705	C1	C2	H10	118.301
C1	C5	C7	53.167	C1	C5	H13	114.801
C2	C1	C5	126.833	C2	C1	H9	118.301
C2	C6	C8	46.705	C2	C6	H14	158.714
C3	C4	C8	126.833	C3	C4	H12	118.301
C3	C7	C5	46.705	C3	C7	H15	158.714
C4	C3	C7	46.705	C4	C3	H11	118.301
C4	C8	C6	53.167	C4	C8	H16	114.801
C5	C1	H9	114.801	C5	C7	H15	133.652
C6	C2	H10	158.714	C6	C8	H16	133.652
C7	C3	H11	158.714	C7	C5	H13	133.652
C8	C4	H12	114.801	C8	C6	H14	133.652

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: HF/Def2TZVPP

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	14.754	0.000	0.000
y	0.000	14.754	0.000
z	0.000	0.000	8.816

<r²>	233.898
(<r²>)^1/2	15.294

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)