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	hartrees
Energy at 0K	-309.375493
Energy at 298.15K	-309.382986
HF Energy	-309.375493
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	3031	0.00
2	A₁	1692	1659	0.00
3	A₁	1227	1203	0.00
4	A₁	876	859	0.00
5	A₁	764	749	0.00
6	A₁	172	169	0.00
7	A₂	3056	2997	0.00
8	A₂	1367	1340	0.00
9	A₂	966	947	0.00
10	A₂	919	901	0.00
11	A₂	216	212	0.00
12	B₁	3066	3006	0.00
13	B₁	1457	1428	0.00
14	B₁	1034	1013	0.00
15	B₁	938	919	0.00
16	B₁	647	634	0.00
17	B₁	249	244	0.00
18	B₂	3077	3016	58.53
19	B₂	1679	1646	0.36
20	B₂	1225	1201	0.51
21	B₂	663	650	75.27
22	B₂	285	279	1.68
23	E	3084	3024	112.25
23	E	3084	3024	112.25
24	E	3060	3000	2.55
24	E	3060	3000	2.55
25	E	1668	1635	2.07
25	E	1668	1635	2.07
26	E	1417	1390	0.00
26	E	1417	1390	0.00
27	E	1241	1216	0.95
27	E	1241	1216	0.95
28	E	958	939	0.29
28	E	958	939	0.29
29	E	947	928	1.81
29	E	947	928	1.81
30	E	794	779	16.05
30	E	794	779	16.05
31	E	631	619	18.52
31	E	631	619	18.52
32	E	331	324	1.25
32	E	331	324	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.675	1.567	0.380
C2	-0.675	1.567	0.380
C3	0.675	-1.567	0.380
C4	-0.675	-1.567	0.380
C5	1.567	0.675	-0.380
C6	1.567	-0.675	-0.380
C7	-1.567	0.675	-0.380
C8	-1.567	-0.675	-0.380
H9	1.180	2.362	0.940
H10	-1.180	2.362	0.940
H11	1.180	-2.362	0.940
H12	-1.180	-2.362	0.940
H13	2.362	1.180	-0.940
H14	2.362	-1.180	-0.940
H15	-2.362	1.180	-0.940
H16	-2.362	-1.180	-0.940

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3494	3.1336	3.4118	1.4732	2.5296	2.5296	3.2600	1.0961	2.0944	4.0009	4.3809	2.1773	3.4838	3.3341	4.3026
C2	1.3494		3.4118	3.1336	2.5296	3.2600	1.4732	2.5296	2.0944	1.0961	4.3809	4.0009	3.3341	4.3026	2.1773	3.4838
C3	3.1336	3.4118		1.3494	2.5296	1.4732	3.2600	2.5296	4.0009	4.3809	1.0961	2.0944	3.4838	2.1773	4.3026	3.3341
C4	3.4118	3.1336	1.3494		3.2600	2.5296	2.5296	1.4732	4.3809	4.0009	2.0944	1.0961	4.3026	3.3341	3.4838	2.1773
C5	1.4732	2.5296	2.5296	3.2600		1.3494	3.1336	3.4118	2.1773	3.4838	3.3341	4.3026	1.0961	2.0944	4.0009	4.3809
C6	2.5296	3.2600	1.4732	2.5296	1.3494		3.4118	3.1336	3.3341	4.3026	2.1773	3.4838	2.0944	1.0961	4.3809	4.0009
C7	2.5296	1.4732	3.2600	2.5296	3.1336	3.4118		1.3494	3.4838	2.1773	4.3026	3.3341	4.0009	4.3809	1.0961	2.0944
C8	3.2600	2.5296	2.5296	1.4732	3.4118	3.1336	1.3494		4.3026	3.3341	3.4838	2.1773	4.3809	4.0009	2.0944	1.0961
H9	1.0961	2.0944	4.0009	4.3809	2.1773	3.3341	3.4838	4.3026		2.3604	4.7247	5.2815	2.5156	4.1810	4.1810	5.3509
H10	2.0944	1.0961	4.3809	4.0009	3.4838	4.3026	2.1773	3.3341	2.3604		5.2815	4.7247	4.1810	5.3509	2.5156	4.1810
H11	4.0009	4.3809	1.0961	2.0944	3.3341	2.1773	4.3026	3.4838	4.7247	5.2815		2.3604	4.1810	2.5156	5.3509	4.1810
H12	4.3809	4.0009	2.0944	1.0961	4.3026	3.4838	3.3341	2.1773	5.2815	4.7247	2.3604		5.3509	4.1810	4.1810	2.5156
H13	2.1773	3.3341	3.4838	4.3026	1.0961	2.0944	4.0009	4.3809	2.5156	4.1810	4.1810	5.3509		2.3604	4.7247	5.2815
H14	3.4838	4.3026	2.1773	3.3341	2.0944	1.0961	4.3809	4.0009	4.1810	5.3509	2.5156	4.1810	2.3604		5.2815	4.7247
H15	3.3341	2.1773	4.3026	3.4838	4.0009	4.3809	1.0961	2.0944	4.1810	2.5156	5.3509	4.1810	4.7247	5.2815		2.3604
H16	4.3026	3.4838	3.3341	2.1773	4.3809	4.0009	2.0944	1.0961	5.3509	4.1810	4.1810	2.5156	5.2815	4.7247	2.3604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	46.696	C1	C2	H10	118.662
C1	C5	C7	53.286	C1	C5	H13	114.553
C2	C1	C5	126.714	C2	C1	H9	118.662
C2	C6	C8	46.696	C2	C6	H14	158.865
C3	C4	C8	126.714	C3	C4	H12	118.662
C3	C7	C5	46.696	C3	C7	H15	158.865
C4	C3	C7	46.696	C4	C3	H11	118.662
C4	C8	C6	53.286	C4	C8	H16	114.553
C5	C1	H9	114.553	C5	C7	H15	133.349
C6	C2	H10	158.865	C6	C8	H16	133.349
C7	C3	H11	158.865	C7	C5	H13	133.349
C8	C4	H12	114.553	C8	C6	H14	133.349

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B97D3/6-31G*

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	-0.136
2	C	-0.136
3	C	-0.136
4	C	-0.136
5	C	-0.136
6	C	-0.136
7	C	-0.136
8	C	-0.136
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136
13	H	0.136
14	H	0.136
15	H	0.136
16	H	0.136

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	14.274	0.000	0.000
y	0.000	14.274	0.000
z	0.000	0.000	6.858

<r²>	237.440
(<r²>)^1/2	15.409

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)