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	hartrees
Energy at 0K	-307.885219
Energy at 298.15K	-307.893055
Nuclear repulsion energy	324.160035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3044	0.00
2	A₁	1715	1654	0.00
3	A₁	1286	1241	0.00
4	A₁	887	856	0.00
5	A₁	776	749	0.00
6	A₁	181	175	0.00
7	A₂	3118	3008	0.00
8	A₂	1441	1391	0.00
9	A₂	1032	996	0.00
10	A₂	958	924	0.00
11	A₂	234	226	0.00
12	B₁	3127	3017	0.00
13	B₁	1491	1439	0.00
14	B₁	1051	1014	0.00
15	B₁	986	951	0.00
16	B₁	682	658	0.00
17	B₁	259	250	0.00
18	B₂	3139	3028	37.06
19	B₂	1711	1651	1.84
20	B₂	1277	1232	1.00
21	B₂	695	671	101.01
22	B₂	299	288	2.73
23	E	3147	3036	62.70
23	E	3147	3036	62.70
24	E	3121	3011	0.85
24	E	3121	3011	0.85
25	E	1699	1639	1.10
25	E	1699	1639	1.10
26	E	1472	1420	1.03
26	E	1472	1420	1.03
27	E	1299	1253	0.48
27	E	1299	1253	0.48
28	E	1017	981	0.57
28	E	1017	981	0.57
29	E	965	931	2.59
29	E	965	931	2.59
30	E	815	786	19.77
30	E	815	786	19.77
31	E	655	632	22.38
31	E	655	632	22.38
32	E	354	341	1.60
32	E	354	341	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.670	1.550	0.397
C2	-0.670	1.550	0.397
C3	0.670	-1.550	0.397
C4	-0.670	-1.550	0.397
C5	1.550	0.670	-0.397
C6	-1.550	0.670	-0.397
C7	1.550	-0.670	-0.397
C8	-1.550	-0.670	-0.397
H9	1.184	2.313	0.980
H10	-1.184	2.313	0.980
H11	1.184	-2.313	0.980
H12	-1.184	-2.313	0.980
H13	2.313	1.184	-0.980
H14	-2.313	1.184	-0.980
H15	2.313	-1.184	-0.980
H16	-2.313	-1.184	-0.980

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3390	3.1005	3.3773	1.4767	2.5164	2.5164	3.2379	1.0899	2.0880	3.9411	4.3248	2.1752	3.3055	3.4751	4.2745
C2	1.3390		3.3773	3.1005	2.5164	1.4767	3.2379	2.5164	2.0880	1.0899	4.3248	3.9411	3.3055	2.1752	4.2745	3.4751
C3	3.1005	3.3773		1.3390	2.5164	3.2379	1.4767	2.5164	3.9411	4.3248	1.0899	2.0880	3.4751	4.2745	2.1752	3.3055
C4	3.3773	3.1005	1.3390		3.2379	2.5164	2.5164	1.4767	4.3248	3.9411	2.0880	1.0899	4.2745	3.4751	3.3055	2.1752
C5	1.4767	2.5164	2.5164	3.2379		3.1005	1.3390	3.3773	2.1752	3.4751	3.3055	4.2745	1.0899	3.9411	2.0880	4.3248
C6	2.5164	1.4767	3.2379	2.5164	3.1005		3.3773	1.3390	3.4751	2.1752	4.2745	3.3055	3.9411	1.0899	4.3248	2.0880
C7	2.5164	3.2379	1.4767	2.5164	1.3390	3.3773		3.1005	3.3055	4.2745	2.1752	3.4751	2.0880	4.3248	1.0899	3.9411
C8	3.2379	2.5164	2.5164	1.4767	3.3773	1.3390	3.1005		4.2745	3.3055	3.4751	2.1752	4.3248	2.0880	3.9411	1.0899
H9	1.0899	2.0880	3.9411	4.3248	2.1752	3.4751	3.3055	4.2745		2.3689	4.6265	5.1977	2.5282	4.1655	4.1655	5.3208
H10	2.0880	1.0899	4.3248	3.9411	3.4751	2.1752	4.2745	3.3055	2.3689		5.1977	4.6265	4.1655	2.5282	5.3208	4.1655
H11	3.9411	4.3248	1.0899	2.0880	3.3055	4.2745	2.1752	3.4751	4.6265	5.1977		2.3689	4.1655	5.3208	2.5282	4.1655
H12	4.3248	3.9411	2.0880	1.0899	4.2745	3.3055	3.4751	2.1752	5.1977	4.6265	2.3689		5.3208	4.1655	4.1655	2.5282
H13	2.1752	3.3055	3.4751	4.2745	1.0899	3.9411	2.0880	4.3248	2.5282	4.1655	4.1655	5.3208		4.6265	2.3689	5.1977
H14	3.3055	2.1752	4.2745	3.4751	3.9411	1.0899	4.3248	2.0880	4.1655	2.5282	5.3208	4.1655	4.6265		5.1977	2.3689
H15	3.4751	4.2745	2.1752	3.3055	2.0880	4.3248	1.0899	3.9411	4.1655	5.3208	2.5282	4.1655	2.3689	5.1977		4.6265
H16	4.2745	3.4751	3.3055	2.1752	4.3248	2.0880	3.9411	1.0899	5.3208	4.1655	4.1655	2.5282	5.1977	2.3689	4.6265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	126.613	C1	C2	H10	118.195
C1	C5	C7	126.613	C1	C5	H13	115.048
C2	C1	C5	126.613	C2	C1	H9	118.195
C2	C6	C8	126.613	C2	C6	H14	115.048
C3	C4	C8	126.613	C3	C4	H12	118.195
C3	C7	C5	126.613	C3	C7	H15	115.048
C4	C3	C7	126.613	C4	C3	H11	118.195
C4	C8	C6	126.613	C4	C8	H16	115.048
C5	C1	H9	115.048	C5	C7	H15	118.195
C6	C2	H10	115.048	C6	C8	H16	118.195
C7	C3	H11	115.048	C7	C5	H13	118.195
C8	C4	H12	115.048	C8	C6	H14	118.195

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B3LYP/3-21G

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	-0.191
2	C	-0.191
3	C	-0.191
4	C	-0.191
5	C	-0.191
6	C	-0.191
7	C	-0.191
8	C	-0.191
9	H	0.191
10	H	0.191
11	H	0.191
12	H	0.191
13	H	0.191
14	H	0.191
15	H	0.191
16	H	0.191

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	12.928	0.000	0.000
y	0.000	12.928	0.000
z	0.000	0.000	6.054

<r²>	234.466
(<r²>)^1/2	15.312

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)