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	hartrees
Energy at 0K	-49.898435
Energy at 298.15K	-49.905849
Nuclear repulsion energy	161.557026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3040	0.00
2	A₁	1736	1677	0.00
3	A₁	1205	1164	0.00
4	A₁	888	857	0.00
5	A₁	760	734	0.00
6	A₁	170	165	0.00
7	A₂	3092	2986	0.00
8	A₂	1347	1301	0.00
9	A₂	976	943	0.00
10	A₂	878	848	0.00
11	A₂	212	204	0.00
12	B₁	3111	3005	0.00
13	B₁	1454	1404	0.00
14	B₁	1038	1003	0.00
15	B₁	949	917	0.00
16	B₁	620	599	0.00
17	B₁	231	223	0.00
18	B₂	3130	3022	56.83
19	B₂	1700	1641	1.28
20	B₂	1216	1174	1.94
21	B₂	672	649	133.51
22	B₂	283	273	3.56
23	E	3138	3031	87.30
23	E	3138	3031	87.30
24	E	3102	2996	1.92
24	E	3102	2996	1.92
25	E	1705	1647	4.34
25	E	1705	1647	4.34
26	E	1404	1355	0.29
26	E	1404	1355	0.29
27	E	1223	1181	0.79
27	E	1223	1181	0.79
28	E	976	943	0.72
28	E	976	943	0.72
29	E	954	921	2.18
29	E	954	921	2.18
30	E	791	764	32.10
30	E	791	764	32.10
31	E	620	598	28.19
31	E	620	598	28.19
32	E	324	313	3.40
32	E	324	313	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.684	1.581	0.393
C2	-0.684	1.581	0.393
C3	0.684	-1.581	0.393
C4	-0.684	-1.581	0.393
C5	1.581	0.684	-0.393
C6	-1.581	0.684	-0.393
C7	1.581	-0.684	-0.393
C8	-1.581	-0.684	-0.393
H9	1.190	2.375	0.961
H10	-1.190	2.375	0.961
H11	1.190	-2.375	0.961
H12	-1.190	-2.375	0.961
H13	2.375	1.190	-0.961
H14	-2.375	1.190	-0.961
H15	2.375	-1.190	-0.961
H16	-2.375	-1.190	-0.961

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3681	3.1627	3.4459	1.4927	2.5602	2.5602	3.2987	1.0992	2.1128	4.0288	4.4144	2.2012	3.3681	3.5173	4.3440
C2	1.3681		3.4459	3.1627	2.5602	1.4927	3.2987	2.5602	2.1128	1.0992	4.4144	4.0288	3.3681	2.2012	4.3440	3.5173
C3	3.1627	3.4459		1.3681	2.5602	3.2987	1.4927	2.5602	4.0288	4.4144	1.0992	2.1128	3.5173	4.3440	2.2012	3.3681
C4	3.4459	3.1627	1.3681		3.2987	2.5602	2.5602	1.4927	4.4144	4.0288	2.1128	1.0992	4.3440	3.5173	3.3681	2.2012
C5	1.4927	2.5602	2.5602	3.2987		3.1627	1.3681	3.4459	2.2012	3.5173	3.3681	4.3440	1.0992	4.0288	2.1128	4.4144
C6	2.5602	1.4927	3.2987	2.5602	3.1627		3.4459	1.3681	3.5173	2.2012	4.3440	3.3681	4.0288	1.0992	4.4144	2.1128
C7	2.5602	3.2987	1.4927	2.5602	1.3681	3.4459		3.1627	3.3681	4.3440	2.2012	3.5173	2.1128	4.4144	1.0992	4.0288
C8	3.2987	2.5602	2.5602	1.4927	3.4459	1.3681	3.1627		4.3440	3.3681	3.5173	2.2012	4.4144	2.1128	4.0288	1.0992
H9	1.0992	2.1128	4.0288	4.4144	2.2012	3.5173	3.3681	4.3440		2.3797	4.7501	5.3128	2.5498	4.2196	4.2196	5.3953
H10	2.1128	1.0992	4.4144	4.0288	3.5173	2.2012	4.3440	3.3681	2.3797		5.3128	4.7501	4.2196	2.5498	5.3953	4.2196
H11	4.0288	4.4144	1.0992	2.1128	3.3681	4.3440	2.2012	3.5173	4.7501	5.3128		2.3797	4.2196	5.3953	2.5498	4.2196
H12	4.4144	4.0288	2.1128	1.0992	4.3440	3.3681	3.5173	2.2012	5.3128	4.7501	2.3797		5.3953	4.2196	4.2196	2.5498
H13	2.2012	3.3681	3.5173	4.3440	1.0992	4.0288	2.1128	4.4144	2.5498	4.2196	4.2196	5.3953		4.7501	2.3797	5.3128
H14	3.3681	2.2012	4.3440	3.5173	4.0288	1.0992	4.4144	2.1128	4.2196	2.5498	5.3953	4.2196	4.7501		5.3128	2.3797
H15	3.5173	4.3440	2.2012	3.3681	2.1128	4.4144	1.0992	4.0288	4.2196	5.3953	2.5498	4.2196	2.3797	5.3128		4.7501
H16	4.3440	3.5173	3.3681	2.2012	4.4144	2.1128	4.0288	1.0992	5.3953	4.2196	4.2196	2.5498	5.3128	2.3797	4.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	126.951	C1	C2	H10	117.400
C1	C5	C7	126.951	C1	C5	H13	115.431
C2	C1	C5	126.951	C2	C1	H9	117.400
C2	C6	C8	126.951	C2	C6	H14	115.431
C3	C4	C8	126.951	C3	C4	H12	117.400
C3	C7	C5	126.951	C3	C7	H15	115.431
C4	C3	C7	126.951	C4	C3	H11	117.400
C4	C8	C6	126.951	C4	C8	H16	115.431
C5	C1	H9	115.431	C5	C7	H15	117.400
C6	C2	H10	115.431	C6	C8	H16	117.400
C7	C3	H11	115.431	C7	C5	H13	117.400
C8	C4	H12	115.431	C8	C6	H14	117.400

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B3LYP/CEP-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	-0.243
2	C	-0.243
3	C	-0.243
4	C	-0.243
5	C	-0.243
6	C	-0.243
7	C	-0.243
8	C	-0.243
9	H	0.243
10	H	0.243
11	H	0.243
12	H	0.243
13	H	0.243
14	H	0.243
15	H	0.243
16	H	0.243

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	14.359	0.000	0.000
y	0.000	14.359	0.000
z	0.000	0.000	7.473

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)