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	hartrees
Energy at 0K	-309.505285
Energy at 298.15K	-309.512813
Nuclear repulsion energy	321.165764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3048	3040	0.00
2	A₁	1645	1641	0.00
3	A₁	1222	1219	0.00
4	A₁	854	852	0.00
5	A₁	751	749	0.00
6	A₁	170	170	0.00
7	A₂	3012	3005	0.00
8	A₂	1362	1358	0.00
9	A₂	959	957	0.00
10	A₂	917	915	0.00
11	A₂	223	223	0.00
12	B₁	3022	3014	0.00
13	B₁	1433	1430	0.00
14	B₁	1013	1011	0.00
15	B₁	930	928	0.00
16	B₁	645	644	0.00
17	B₁	259	259	0.00
18	B₂	3032	3025	54.22
19	B₂	1644	1640	0.79
20	B₂	1214	1211	0.55
21	B₂	656	654	93.87
22	B₂	284	284	2.11
23	E	3040	3033	110.10
23	E	3040	3033	110.10
24	E	3016	3008	3.28
24	E	3016	3008	3.28
25	E	1626	1622	1.39
25	E	1626	1622	1.39
26	E	1401	1397	0.26
26	E	1401	1397	0.26
27	E	1234	1231	0.89
27	E	1234	1231	0.89
28	E	949	947	0.67
28	E	949	947	0.67
29	E	924	922	1.63
29	E	924	922	1.63
30	E	783	781	17.64
30	E	783	781	17.64
31	E	634	632	20.42
31	E	634	632	20.42
32	E	339	338	1.44
32	E	339	338	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.675	1.582	0.368
C2	-0.675	1.582	0.368
C3	0.675	-1.582	0.368
C4	-0.675	-1.582	0.368
C5	1.582	0.675	-0.368
C6	-1.582	0.675	-0.368
C7	1.582	-0.675	-0.368
C8	-1.582	-0.675	-0.368
H9	1.177	2.392	0.912
H10	-1.177	2.392	0.912
H11	1.177	-2.392	0.912
H12	-1.177	-2.392	0.912
H13	2.392	1.177	-0.912
H14	-2.392	1.177	-0.912
H15	2.392	-1.177	-0.912
H16	-2.392	-1.177	-0.912

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3499	3.1634	3.4394	1.4788	2.5410	2.5410	3.2752	1.0974	2.0934	4.0419	4.4176	2.1795	3.3478	3.4926	4.3192
C2	1.3499		3.4394	3.1634	2.5410	1.4788	3.2752	2.5410	2.0934	1.0974	4.4176	4.0419	3.3478	2.1795	4.3192	3.4926
C3	3.1634	3.4394		1.3499	2.5410	3.2752	1.4788	2.5410	4.0419	4.4176	1.0974	2.0934	3.4926	4.3192	2.1795	3.3478
C4	3.4394	3.1634	1.3499		3.2752	2.5410	2.5410	1.4788	4.4176	4.0419	2.0934	1.0974	4.3192	3.4926	3.3478	2.1795
C5	1.4788	2.5410	2.5410	3.2752		3.1634	1.3499	3.4394	2.1795	3.4926	3.3478	4.3192	1.0974	4.0419	2.0934	4.4176
C6	2.5410	1.4788	3.2752	2.5410	3.1634		3.4394	1.3499	3.4926	2.1795	4.3192	3.3478	4.0419	1.0974	4.4176	2.0934
C7	2.5410	3.2752	1.4788	2.5410	1.3499	3.4394		3.1634	3.3478	4.3192	2.1795	3.4926	2.0934	4.4176	1.0974	4.0419
C8	3.2752	2.5410	2.5410	1.4788	3.4394	1.3499	3.1634		4.3192	3.3478	3.4926	2.1795	4.4176	2.0934	4.0419	1.0974
H9	1.0974	2.0934	4.0419	4.4176	2.1795	3.4926	3.3478	4.3192		2.3544	4.7837	5.3317	2.5055	4.1881	4.1881	5.3668
H10	2.0934	1.0974	4.4176	4.0419	3.4926	2.1795	4.3192	3.3478	2.3544		5.3317	4.7837	4.1881	2.5055	5.3668	4.1881
H11	4.0419	4.4176	1.0974	2.0934	3.3478	4.3192	2.1795	3.4926	4.7837	5.3317		2.3544	4.1881	5.3668	2.5055	4.1881
H12	4.4176	4.0419	2.0934	1.0974	4.3192	3.3478	3.4926	2.1795	5.3317	4.7837	2.3544		5.3668	4.1881	4.1881	2.5055
H13	2.1795	3.3478	3.4926	4.3192	1.0974	4.0419	2.0934	4.4176	2.5055	4.1881	4.1881	5.3668		4.7837	2.3544	5.3317
H14	3.3478	2.1795	4.3192	3.4926	4.0419	1.0974	4.4176	2.0934	4.1881	2.5055	5.3668	4.1881	4.7837		5.3317	2.3544
H15	3.4926	4.3192	2.1795	3.3478	2.0934	4.4176	1.0974	4.0419	4.1881	5.3668	2.5055	4.1881	2.3544	5.3317		4.7837
H16	4.3192	3.4926	3.3478	2.1795	4.4176	2.0934	4.0419	1.0974	5.3668	4.1881	4.1881	2.5055	5.3317	2.3544	4.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	127.820	C1	C2	H10	117.238
C1	C5	C7	127.820	C1	C5	H13	114.759
C2	C1	C5	127.820	C2	C1	H9	117.238
C2	C6	C8	127.820	C2	C6	H14	114.759
C3	C4	C8	127.820	C3	C4	H12	117.238
C3	C7	C5	127.820	C3	C7	H15	114.759
C4	C3	C7	127.820	C4	C3	H11	117.238
C4	C8	C6	127.820	C4	C8	H16	114.759
C5	C1	H9	114.759	C5	C7	H15	117.238
C6	C2	H10	114.759	C6	C8	H16	117.238
C7	C3	H11	114.759	C7	C5	H13	117.238
C8	C4	H12	114.759	C8	C6	H14	117.238

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: BLYP/6-311G*

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	-0.177
2	C	-0.177
3	C	-0.177
4	C	-0.177
5	C	-0.177
6	C	-0.177
7	C	-0.177
8	C	-0.177
9	H	0.177
10	H	0.177
11	H	0.177
12	H	0.177
13	H	0.177
14	H	0.177
15	H	0.177
16	H	0.177

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	15.271	0.000	0.000
y	0.000	15.271	0.000
z	0.000	0.000	7.741

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)