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	hartrees
Energy at 0K	-309.364862
Energy at 298.15K	-309.372770
Nuclear repulsion energy	324.035825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3037	0.00
2	A₁	1774	1692	0.00
3	A₁	1270	1211	0.00
4	A₁	912	870	0.00
5	A₁	796	759	0.00
6	A₁	180	171	0.00
7	A₂	3144	2998	0.00
8	A₂	1423	1357	0.00
9	A₂	1041	992	0.00
10	A₂	961	916	0.00
11	A₂	235	224	0.00
12	B₁	3154	3008	0.00
13	B₁	1501	1431	0.00
14	B₁	1083	1033	0.00
15	B₁	1012	965	0.00
16	B₁	686	654	0.00
17	B₁	265	253	0.00
18	B₂	3166	3020	46.68
19	B₂	1732	1651	1.30
20	B₂	1267	1209	1.18
21	B₂	705	673	104.23
22	B₂	296	283	2.37
23	E	3175	3028	84.54
23	E	3175	3028	84.54
24	E	3148	3002	0.93
24	E	3148	3002	0.93
25	E	1739	1658	1.91
25	E	1739	1658	1.91
26	E	1466	1398	0.51
26	E	1466	1398	0.51
27	E	1285	1225	0.42
27	E	1285	1225	0.42
28	E	1030	982	0.39
28	E	1030	982	0.39
29	E	986	940	1.86
29	E	986	940	1.86
30	E	836	797	22.04
30	E	836	797	22.04
31	E	661	630	20.11
31	E	661	630	20.11
32	E	366	349	1.44
32	E	366	349	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.671	1.556	0.385
C2	-0.671	1.556	0.385
C3	0.671	-1.556	0.385
C4	-0.671	-1.556	0.385
C5	1.556	0.671	-0.385
C6	-1.556	0.671	-0.385
C7	1.556	-0.671	-0.385
C8	-1.556	-0.671	-0.385
H9	1.178	2.331	0.959
H10	-1.178	2.331	0.959
H11	1.178	-2.331	0.959
H12	-1.178	-2.331	0.959
H13	2.331	1.178	-0.959
H14	-2.331	1.178	-0.959
H15	2.331	-1.178	-0.959
H16	-2.331	-1.178	-0.959

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3425	3.1119	3.3891	1.4694	2.5173	2.5173	3.2426	1.0896	2.0858	3.9619	4.3429	2.1692	3.3113	3.4696	4.2776
C2	1.3425		3.3891	3.1119	2.5173	1.4694	3.2426	2.5173	2.0858	1.0896	4.3429	3.9619	3.3113	2.1692	4.2776	3.4696
C3	3.1119	3.3891		1.3425	2.5173	3.2426	1.4694	2.5173	3.9619	4.3429	1.0896	2.0858	3.4696	4.2776	2.1692	3.3113
C4	3.3891	3.1119	1.3425		3.2426	2.5173	2.5173	1.4694	4.3429	3.9619	2.0858	1.0896	4.2776	3.4696	3.3113	2.1692
C5	1.4694	2.5173	2.5173	3.2426		3.1119	1.3425	3.3891	2.1692	3.4696	3.3113	4.2776	1.0896	3.9619	2.0858	4.3429
C6	2.5173	1.4694	3.2426	2.5173	3.1119		3.3891	1.3425	3.4696	2.1692	4.2776	3.3113	3.9619	1.0896	4.3429	2.0858
C7	2.5173	3.2426	1.4694	2.5173	1.3425	3.3891		3.1119	3.3113	4.2776	2.1692	3.4696	2.0858	4.3429	1.0896	3.9619
C8	3.2426	2.5173	2.5173	1.4694	3.3891	1.3425	3.1119		4.2776	3.3113	3.4696	2.1692	4.3429	2.0858	3.9619	1.0896
H9	1.0896	2.0858	3.9619	4.3429	2.1692	3.4696	3.3113	4.2776		2.3563	4.6627	5.2243	2.5174	4.1622	4.1622	5.3208
H10	2.0858	1.0896	4.3429	3.9619	3.4696	2.1692	4.2776	3.3113	2.3563		5.2243	4.6627	4.1622	2.5174	5.3208	4.1622
H11	3.9619	4.3429	1.0896	2.0858	3.3113	4.2776	2.1692	3.4696	4.6627	5.2243		2.3563	4.1622	5.3208	2.5174	4.1622
H12	4.3429	3.9619	2.0858	1.0896	4.2776	3.3113	3.4696	2.1692	5.2243	4.6627	2.3563		5.3208	4.1622	4.1622	2.5174
H13	2.1692	3.3113	3.4696	4.2776	1.0896	3.9619	2.0858	4.3429	2.5174	4.1622	4.1622	5.3208		4.6627	2.3563	5.2243
H14	3.3113	2.1692	4.2776	3.4696	3.9619	1.0896	4.3429	2.0858	4.1622	2.5174	5.3208	4.1622	4.6627		5.2243	2.3563
H15	3.4696	4.2776	2.1692	3.3113	2.0858	4.3429	1.0896	3.9619	4.1622	5.3208	2.5174	4.1622	2.3563	5.2243		4.6627
H16	4.2776	3.4696	3.3113	2.1692	4.3429	2.0858	3.9619	1.0896	5.3208	4.1622	4.1622	2.5174	5.2243	2.3563	4.6627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	127.019	C1	C2	H10	117.725
C1	C5	C7	127.019	C1	C5	H13	115.114
C2	C1	C5	127.019	C2	C1	H9	117.725
C2	C6	C8	127.019	C2	C6	H14	115.114
C3	C4	C8	127.019	C3	C4	H12	117.725
C3	C7	C5	127.019	C3	C7	H15	115.114
C4	C3	C7	127.019	C4	C3	H11	117.725
C4	C8	C6	127.019	C4	C8	H16	115.114
C5	C1	H9	115.114	C5	C7	H15	117.725
C6	C2	H10	115.114	C6	C8	H16	117.725
C7	C3	H11	115.114	C7	C5	H13	117.725
C8	C4	H12	115.114	C8	C6	H14	117.725

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B1B95/6-31G

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	-0.150
2	C	-0.150
3	C	-0.150
4	C	-0.150
5	C	-0.150
6	C	-0.150
7	C	-0.150
8	C	-0.150
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150
13	H	0.150
14	H	0.150
15	H	0.150
16	H	0.150

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	13.516	0.000	0.000
y	0.000	13.516	0.000
z	0.000	0.000	6.497

<r²>	234.900
(<r²>)^1/2	15.326

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)