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	hartrees
Energy at 0K	-309.578643
Energy at 298.15K	-309.586548
HF Energy	-309.578643
Nuclear repulsion energy	325.629388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3038	0.00
2	A₁	1761	1684	0.00
3	A₁	1249	1194	0.00
4	A₁	902	862	0.00
5	A₁	775	741	0.00
6	A₁	182	174	0.00
7	A₂	3143	3005	0.00
8	A₂	1393	1332	0.00
9	A₂	1027	982	0.00
10	A₂	949	907	0.00
11	A₂	239	229	0.00
12	B₁	3152	3014	0.00
13	B₁	1485	1419	0.00
14	B₁	1057	1010	0.00
15	B₁	998	954	0.00
16	B₁	688	658	0.00
17	B₁	262	250	0.00
18	B₂	3165	3025	29.31
19	B₂	1731	1655	1.10
20	B₂	1250	1195	1.56
21	B₂	680	650	90.61
22	B₂	296	283	1.81
23	E	3172	3032	52.89
23	E	3172	3032	52.89
24	E	3147	3008	1.32
24	E	3147	3008	1.32
25	E	1737	1661	2.47
25	E	1737	1661	2.47
26	E	1441	1378	0.25
26	E	1441	1378	0.25
27	E	1264	1209	1.28
27	E	1264	1209	1.28
28	E	1017	972	0.51
28	E	1017	972	0.51
29	E	972	929	1.25
29	E	972	929	1.25
30	E	821	785	21.22
30	E	821	785	21.22
31	E	650	622	21.51
31	E	650	622	21.51
32	E	371	355	1.56
32	E	371	355	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.664	1.542	0.398
C2	-0.664	1.542	0.398
C3	0.664	-1.542	0.398
C4	-0.664	-1.542	0.398
C5	1.542	0.664	-0.398
C6	1.542	-0.664	-0.398
C7	-1.542	0.664	-0.398
C8	-1.542	-0.664	-0.398
H9	1.184	2.287	0.993
H10	-1.184	2.287	0.993
H11	1.184	-2.287	0.993
H12	-1.184	-2.287	0.993
H13	2.287	1.184	-0.993
H14	2.287	-1.184	-0.993
H15	-2.287	1.184	-0.993
H16	-2.287	-1.184	-0.993

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3274	3.0836	3.3572	1.4746	2.5036	2.5036	3.2189	1.0865	2.0796	3.9095	4.2928	2.1670	3.4641	3.2813	4.2510
C2	1.3274		3.3572	3.0836	2.5036	3.2189	1.4746	2.5036	2.0796	1.0865	4.2928	3.9095	3.2813	4.2510	2.1670	3.4641
C3	3.0836	3.3572		1.3274	2.5036	1.4746	3.2189	2.5036	3.9095	4.2928	1.0865	2.0796	3.4641	2.1670	4.2510	3.2813
C4	3.3572	3.0836	1.3274		3.2189	2.5036	2.5036	1.4746	4.2928	3.9095	2.0796	1.0865	4.2510	3.2813	3.4641	2.1670
C5	1.4746	2.5036	2.5036	3.2189		1.3274	3.0836	3.3572	2.1670	3.4641	3.2813	4.2510	1.0865	2.0796	3.9095	4.2928
C6	2.5036	3.2189	1.4746	2.5036	1.3274		3.3572	3.0836	3.2813	4.2510	2.1670	3.4641	2.0796	1.0865	4.2928	3.9095
C7	2.5036	1.4746	3.2189	2.5036	3.0836	3.3572		1.3274	3.4641	2.1670	4.2510	3.2813	3.9095	4.2928	1.0865	2.0796
C8	3.2189	2.5036	2.5036	1.4746	3.3572	3.0836	1.3274		4.2510	3.2813	3.4641	2.1670	4.2928	3.9095	2.0796	1.0865
H9	1.0865	2.0796	3.9095	4.2928	2.1670	3.2813	3.4641	4.2510		2.3686	4.5737	5.1506	2.5248	4.1482	4.1482	5.2954
H10	2.0796	1.0865	4.2928	3.9095	3.4641	4.2510	2.1670	3.2813	2.3686		5.1506	4.5737	4.1482	5.2954	2.5248	4.1482
H11	3.9095	4.2928	1.0865	2.0796	3.2813	2.1670	4.2510	3.4641	4.5737	5.1506		2.3686	4.1482	2.5248	5.2954	4.1482
H12	4.2928	3.9095	2.0796	1.0865	4.2510	3.4641	3.2813	2.1670	5.1506	4.5737	2.3686		5.2954	4.1482	4.1482	2.5248
H13	2.1670	3.2813	3.4641	4.2510	1.0865	2.0796	3.9095	4.2928	2.5248	4.1482	4.1482	5.2954		2.3686	4.5737	5.1506
H14	3.4641	4.2510	2.1670	3.2813	2.0796	1.0865	4.2928	3.9095	4.1482	5.2954	2.5248	4.1482	2.3686		5.1506	4.5737
H15	3.2813	2.1670	4.2510	3.4641	3.9095	4.2928	1.0865	2.0796	4.1482	2.5248	5.2954	4.1482	4.5737	5.1506		2.3686
H16	4.2510	3.4641	3.2813	2.1670	4.2928	3.9095	2.0796	1.0865	5.2954	4.1482	4.1482	2.5248	5.1506	4.5737	2.3686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	46.749	C1	C2	H10	118.628
C1	C5	C7	53.453	C1	C5	H13	114.740
C2	C1	C5	126.547	C2	C1	H9	118.628
C2	C6	C8	46.749	C2	C6	H14	158.987
C3	C4	C8	126.547	C3	C4	H12	118.628
C3	C7	C5	46.749	C3	C7	H15	158.987
C4	C3	C7	46.749	C4	C3	H11	118.628
C4	C8	C6	53.453	C4	C8	H16	114.740
C5	C1	H9	114.740	C5	C7	H15	133.292
C6	C2	H10	158.987	C6	C8	H16	133.292
C7	C3	H11	158.987	C7	C5	H13	133.292
C8	C4	H12	114.740	C8	C6	H14	133.292

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.121
2	C	-0.121
3	C	-0.121
4	C	-0.121
5	C	-0.121
6	C	-0.121
7	C	-0.121
8	C	-0.121
9	H	0.121
10	H	0.121
11	H	0.121
12	H	0.121
13	H	0.121
14	H	0.121
15	H	0.121
16	H	0.121

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	14.771	0.000	0.000
y	0.000	14.771	0.000
z	0.000	0.000	8.543

<r²>	233.156
(<r²>)^1/2	15.269

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)