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	hartrees
Energy at 0K	-309.602942
Energy at 298.15K	-309.610722
Nuclear repulsion energy	322.339381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3051	0.00
2	A₁	1736	1684	0.00
3	A₁	1230	1193	0.00
4	A₁	890	863	0.00
5	A₁	778	755	0.00
6	A₁	175	170	0.00
7	A₂	3110	3017	0.00
8	A₂	1370	1329	0.00
9	A₂	1005	975	0.00
10	A₂	935	907	0.00
11	A₂	232	225	0.00
12	B₁	3120	3026	0.00
13	B₁	1464	1420	0.00
14	B₁	1047	1015	0.00
15	B₁	978	949	0.00
16	B₁	666	646	0.00
17	B₁	263	255	0.00
18	B₂	3131	3037	34.65
19	B₂	1706	1655	0.54
20	B₂	1230	1193	0.69
21	B₂	681	660	71.93
22	B₂	290	281	1.13
23	E	3139	3045	70.96
23	E	3139	3045	70.96
24	E	3114	3021	1.07
24	E	3114	3021	1.07
25	E	1707	1656	1.47
25	E	1707	1656	1.47
26	E	1420	1377	0.05
26	E	1420	1377	0.05
27	E	1244	1207	1.14
27	E	1244	1207	1.14
28	E	996	966	0.72
28	E	996	966	0.72
29	E	958	929	0.80
29	E	958	929	0.80
30	E	814	789	15.58
30	E	814	789	15.58
31	E	648	628	17.23
31	E	648	628	17.23
32	E	359	348	0.86
32	E	359	348	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.672	1.572	0.373
C2	-0.672	1.572	0.373
C3	0.672	-1.572	0.373
C4	-0.672	-1.572	0.373
C5	1.572	0.672	-0.373
C6	-1.572	0.672	-0.373
C7	1.572	-0.672	-0.373
C8	-1.572	-0.672	-0.373
H9	1.176	2.375	0.926
H10	-1.176	2.375	0.926
H11	1.176	-2.375	0.926
H12	-1.176	-2.375	0.926
H13	2.375	1.176	-0.926
H14	-2.375	1.176	-0.926
H15	2.375	-1.176	-0.926
H16	-2.375	-1.176	-0.926

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3449	3.1436	3.4192	1.4745	2.5302	2.5302	3.2603	1.0975	2.0898	4.0169	4.3930	2.1780	3.3364	3.4837	4.3039
C2	1.3449		3.4192	3.1436	2.5302	1.4745	3.2603	2.5302	2.0898	1.0975	4.3930	4.0169	3.3364	2.1780	4.3039	3.4837
C3	3.1436	3.4192		1.3449	2.5302	3.2603	1.4745	2.5302	4.0169	4.3930	1.0975	2.0898	3.4837	4.3039	2.1780	3.3364
C4	3.4192	3.1436	1.3449		3.2603	2.5302	2.5302	1.4745	4.3930	4.0169	2.0898	1.0975	4.3039	3.4837	3.3364	2.1780
C5	1.4745	2.5302	2.5302	3.2603		3.1436	1.3449	3.4192	2.1780	3.4837	3.3364	4.3039	1.0975	4.0169	2.0898	4.3930
C6	2.5302	1.4745	3.2603	2.5302	3.1436		3.4192	1.3449	3.4837	2.1780	4.3039	3.3364	4.0169	1.0975	4.3930	2.0898
C7	2.5302	3.2603	1.4745	2.5302	1.3449	3.4192		3.1436	3.3364	4.3039	2.1780	3.4837	2.0898	4.3930	1.0975	4.0169
C8	3.2603	2.5302	2.5302	1.4745	3.4192	1.3449	3.1436		4.3039	3.3364	3.4837	2.1780	4.3930	2.0898	4.0169	1.0975
H9	1.0975	2.0898	4.0169	4.3930	2.1780	3.4837	3.3364	4.3039		2.3516	4.7497	5.3000	2.5117	4.1807	4.1807	5.3524
H10	2.0898	1.0975	4.3930	4.0169	3.4837	2.1780	4.3039	3.3364	2.3516		5.3000	4.7497	4.1807	2.5117	5.3524	4.1807
H11	4.0169	4.3930	1.0975	2.0898	3.3364	4.3039	2.1780	3.4837	4.7497	5.3000		2.3516	4.1807	5.3524	2.5117	4.1807
H12	4.3930	4.0169	2.0898	1.0975	4.3039	3.3364	3.4837	2.1780	5.3000	4.7497	2.3516		5.3524	4.1807	4.1807	2.5117
H13	2.1780	3.3364	3.4837	4.3039	1.0975	4.0169	2.0898	4.3930	2.5117	4.1807	4.1807	5.3524		4.7497	2.3516	5.3000
H14	3.3364	2.1780	4.3039	3.4837	4.0169	1.0975	4.3930	2.0898	4.1807	2.5117	5.3524	4.1807	4.7497		5.3000	2.3516
H15	3.4837	4.3039	2.1780	3.3364	2.0898	4.3930	1.0975	4.0169	4.1807	5.3524	2.5117	4.1807	2.3516	5.3000		4.7497
H16	4.3039	3.4837	3.3364	2.1780	4.3930	2.0898	4.0169	1.0975	5.3524	4.1807	4.1807	2.5117	5.3000	2.3516	4.7497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	127.585	C1	C2	H10	117.299
C1	C5	C7	127.585	C1	C5	H13	114.940
C2	C1	C5	127.585	C2	C1	H9	117.299
C2	C6	C8	127.585	C2	C6	H14	114.940
C3	C4	C8	127.585	C3	C4	H12	117.299
C3	C7	C5	127.585	C3	C7	H15	114.940
C4	C3	C7	127.585	C4	C3	H11	117.299
C4	C8	C6	127.585	C4	C8	H16	114.940
C5	C1	H9	114.940	C5	C7	H15	117.299
C6	C2	H10	114.940	C6	C8	H16	117.299
C7	C3	H11	114.940	C7	C5	H13	117.299
C8	C4	H12	114.940	C8	C6	H14	117.299

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B3LYP/cc-pVDZ

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	0.011
2	C	0.011
3	C	0.011
4	C	0.011
5	C	0.011
6	C	0.011
7	C	0.011
8	C	0.011
9	H	-0.011
10	H	-0.011
11	H	-0.011
12	H	-0.011
13	H	-0.011
14	H	-0.011
15	H	-0.011
16	H	-0.011

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	14.676	0.000	0.000
y	0.000	14.676	0.000
z	0.000	0.000	7.264

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)