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	hartrees
Energy at 0K	-309.581530
Energy at 298.15K	-309.589431
HF Energy	-309.581530
Nuclear repulsion energy	325.628113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3039	0.00
2	A₁	1759	1682	0.00
3	A₁	1247	1193	0.00
4	A₁	902	863	0.00
5	A₁	774	740	0.00
6	A₁	182	174	0.00
7	A₂	3143	3007	0.00
8	A₂	1394	1333	0.00
9	A₂	1029	984	0.00
10	A₂	949	907	0.00
11	A₂	239	229	0.00
12	B₁	3152	3015	0.00
13	B₁	1484	1420	0.00
14	B₁	1056	1010	0.00
15	B₁	998	955	0.00
16	B₁	687	657	0.00
17	B₁	262	250	0.00
18	B₂	3164	3026	25.78
19	B₂	1728	1653	0.66
20	B₂	1249	1195	1.83
21	B₂	678	649	92.66
22	B₂	296	283	1.91
23	E	3171	3033	51.03
23	E	3171	3033	51.03
24	E	3146	3010	1.16
24	E	3146	3010	1.16
25	E	1734	1659	3.74
25	E	1734	1659	3.74
26	E	1441	1378	0.11
26	E	1441	1378	0.11
27	E	1262	1208	1.43
27	E	1262	1208	1.43
28	E	1017	972	0.50
28	E	1017	972	0.50
29	E	971	929	1.20
29	E	971	929	1.20
30	E	820	784	22.37
30	E	820	784	22.37
31	E	650	622	22.27
31	E	650	622	22.27
32	E	370	354	1.67
32	E	370	354	1.67

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		1.3275	3.0835	3.3572	1.4745	2.5035	2.5035	3.2189	1.0864	2.0795	3.9094	4.2927	2.1670	3.4638	3.2814	4.2509
C2	1.3275		3.3572	3.0835	2.5035	3.2189	1.4745	2.5035	2.0795	1.0864	4.2927	3.9094	3.2814	4.2509	2.1670	3.4638
C3	3.0835	3.3572		1.3275	2.5035	1.4745	3.2189	2.5035	3.9094	4.2927	1.0864	2.0795	3.4638	2.1670	4.2509	3.2814
C4	3.3572	3.0835	1.3275		3.2189	2.5035	2.5035	1.4745	4.2927	3.9094	2.0795	1.0864	4.2509	3.2814	3.4638	2.1670
C5	1.4745	2.5035	2.5035	3.2189		1.3275	3.0835	3.3572	2.1670	3.4638	3.2814	4.2509	1.0864	2.0795	3.9094	4.2927
C6	2.5035	3.2189	1.4745	2.5035	1.3275		3.3572	3.0835	3.2814	4.2509	2.1670	3.4638	2.0795	1.0864	4.2927	3.9094
C7	2.5035	1.4745	3.2189	2.5035	3.0835	3.3572		1.3275	3.4638	2.1670	4.2509	3.2814	3.9094	4.2927	1.0864	2.0795
C8	3.2189	2.5035	2.5035	1.4745	3.3572	3.0835	1.3275		4.2509	3.2814	3.4638	2.1670	4.2927	3.9094	2.0795	1.0864
H9	1.0864	2.0795	3.9094	4.2927	2.1670	3.2814	3.4638	4.2509		2.3682	4.5738	5.1505	2.5250	4.1481	4.1481	5.2951
H10	2.0795	1.0864	4.2927	3.9094	3.4638	4.2509	2.1670	3.2814	2.3682		5.1505	4.5738	4.1481	5.2951	2.5250	4.1481
H11	3.9094	4.2927	1.0864	2.0795	3.2814	2.1670	4.2509	3.4638	4.5738	5.1505		2.3682	4.1481	2.5250	5.2951	4.1481
H12	4.2927	3.9094	2.0795	1.0864	4.2509	3.4638	3.2814	2.1670	5.1505	4.5738	2.3682		5.2951	4.1481	4.1481	2.5250
H13	2.1670	3.2814	3.4638	4.2509	1.0864	2.0795	3.9094	4.2927	2.5250	4.1481	4.1481	5.2951		2.3682	4.5738	5.1505
H14	3.4638	4.2509	2.1670	3.2814	2.0795	1.0864	4.2927	3.9094	4.1481	5.2951	2.5250	4.1481	2.3682		5.1505	4.5738
H15	3.2814	2.1670	4.2509	3.4638	3.9094	4.2927	1.0864	2.0795	4.1481	2.5250	5.2951	4.1481	4.5738	5.1505		2.3682
H16	4.2509	3.4638	3.2814	2.1670	4.2927	3.9094	2.0795	1.0864	5.2951	4.1481	4.1481	2.5250	5.1505	4.5738	2.3682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	46.749	C1	C2	H10	118.616
C1	C5	C7	53.454	C1	C5	H13	114.753
C2	C1	C5	126.546	C2	C1	H9	118.616
C2	C6	C8	46.749	C2	C6	H14	158.979
C3	C4	C8	126.546	C3	C4	H12	118.616
C3	C7	C5	46.749	C3	C7	H15	158.979
C4	C3	C7	46.749	C4	C3	H11	118.616
C4	C8	C6	53.454	C4	C8	H16	114.753
C5	C1	H9	114.753	C5	C7	H15	133.302
C6	C2	H10	158.979	C6	C8	H16	133.302
C7	C3	H11	158.979	C7	C5	H13	133.302
C8	C4	H12	114.753	C8	C6	H14	133.302

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: wB97X-D/aug-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	-0.406
2	C	-0.406
3	C	-0.406
4	C	-0.406
5	C	-0.406
6	C	-0.406
7	C	-0.406
8	C	-0.406
9	H	0.406
10	H	0.406
11	H	0.406
12	H	0.406
13	H	0.406
14	H	0.406
15	H	0.406
16	H	0.406

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	15.587	0.000	0.000
y	0.000	15.587	0.000
z	0.000	0.000	10.115

<r²>	233.356
(<r²>)^1/2	15.276

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)