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	hartrees
Energy at 0K	-309.191350
Energy at 298.15K	-309.198854
Nuclear repulsion energy	322.320570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	3046	0.00
2	A₁	1685	1668	0.00
3	A₁	1189	1177	0.00
4	A₁	870	861	0.00
5	A₁	765	757	0.00
6	A₁	169	167	0.00
7	A₂	3042	3011	0.00
8	A₂	1325	1312	0.00
9	A₂	959	949	0.00
10	A₂	908	898	0.00
11	A₂	217	215	0.00
12	B₁	3052	3021	0.00
13	B₁	1417	1403	0.00
14	B₁	1020	1010	0.00
15	B₁	937	927	0.00
16	B₁	647	640	0.00
17	B₁	250	248	0.00
18	B₂	3063	3032	33.70
19	B₂	1651	1634	0.53
20	B₂	1197	1185	0.93
21	B₂	663	657	64.41
22	B₂	276	273	1.02
23	E	3071	3039	67.89
23	E	3071	3039	67.89
24	E	3046	3015	0.98
24	E	3046	3015	0.98
25	E	1649	1632	1.36
25	E	1649	1632	1.36
26	E	1377	1363	0.04
26	E	1377	1363	0.04
27	E	1208	1195	1.12
27	E	1208	1195	1.12
28	E	954	944	1.10
28	E	954	944	1.10
29	E	935	926	0.87
29	E	935	926	0.87
30	E	792	783	14.80
30	E	792	783	14.80
31	E	628	622	15.07
31	E	628	622	15.07
32	E	336	332	0.71
32	E	336	332	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.674	1.571	0.373
C2	-0.674	1.571	0.373
C3	0.674	-1.571	0.373
C4	-0.674	-1.571	0.373
C5	1.571	0.674	-0.373
C6	-1.571	0.674	-0.373
C7	1.571	-0.674	-0.373
C8	-1.571	-0.674	-0.373
H9	1.178	2.375	0.925
H10	-1.178	2.375	0.925
H11	1.178	-2.375	0.925
H12	-1.178	-2.375	0.925
H13	2.375	1.178	-0.925
H14	-2.375	1.178	-0.925
H15	2.375	-1.178	-0.925
H16	-2.375	-1.178	-0.925

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3481	3.1417	3.4187	1.4713	2.5298	2.5298	3.2612	1.0979	2.0934	4.0162	4.3939	2.1752	3.3370	3.4834	4.3056
C2	1.3481		3.4187	3.1417	2.5298	1.4713	3.2612	2.5298	2.0934	1.0979	4.3939	4.0162	3.3370	2.1752	4.3056	3.4834
C3	3.1417	3.4187		1.3481	2.5298	3.2612	1.4713	2.5298	4.0162	4.3939	1.0979	2.0934	3.4834	4.3056	2.1752	3.3370
C4	3.4187	3.1417	1.3481		3.2612	2.5298	2.5298	1.4713	4.3939	4.0162	2.0934	1.0979	4.3056	3.4834	3.3370	2.1752
C5	1.4713	2.5298	2.5298	3.2612		3.1417	1.3481	3.4187	2.1752	3.4834	3.3370	4.3056	1.0979	4.0162	2.0934	4.3939
C6	2.5298	1.4713	3.2612	2.5298	3.1417		3.4187	1.3481	3.4834	2.1752	4.3056	3.3370	4.0162	1.0979	4.3939	2.0934
C7	2.5298	3.2612	1.4713	2.5298	1.3481	3.4187		3.1417	3.3370	4.3056	2.1752	3.4834	2.0934	4.3939	1.0979	4.0162
C8	3.2612	2.5298	2.5298	1.4713	3.4187	1.3481	3.1417		4.3056	3.3370	3.4834	2.1752	4.3939	2.0934	4.0162	1.0979
H9	1.0979	2.0934	4.0162	4.3939	2.1752	3.4834	3.3370	4.3056		2.3564	4.7504	5.3028	2.5069	4.1807	4.1807	5.3547
H10	2.0934	1.0979	4.3939	4.0162	3.4834	2.1752	4.3056	3.3370	2.3564		5.3028	4.7504	4.1807	2.5069	5.3547	4.1807
H11	4.0162	4.3939	1.0979	2.0934	3.3370	4.3056	2.1752	3.4834	4.7504	5.3028		2.3564	4.1807	5.3547	2.5069	4.1807
H12	4.3939	4.0162	2.0934	1.0979	4.3056	3.3370	3.4834	2.1752	5.3028	4.7504	2.3564		5.3547	4.1807	4.1807	2.5069
H13	2.1752	3.3370	3.4834	4.3056	1.0979	4.0162	2.0934	4.3939	2.5069	4.1807	4.1807	5.3547		4.7504	2.3564	5.3028
H14	3.3370	2.1752	4.3056	3.4834	4.0162	1.0979	4.3939	2.0934	4.1807	2.5069	5.3547	4.1807	4.7504		5.3028	2.3564
H15	3.4834	4.3056	2.1752	3.3370	2.0934	4.3939	1.0979	4.0162	4.1807	5.3547	2.5069	4.1807	2.3564	5.3028		4.7504
H16	4.3056	3.4834	3.3370	2.1752	4.3939	2.0934	4.0162	1.0979	5.3547	4.1807	4.1807	2.5069	5.3028	2.3564	4.7504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	127.555	C1	C2	H10	117.333
C1	C5	C7	127.555	C1	C5	H13	114.921
C2	C1	C5	127.555	C2	C1	H9	117.333
C2	C6	C8	127.555	C2	C6	H14	114.921
C3	C4	C8	127.555	C3	C4	H12	117.333
C3	C7	C5	127.555	C3	C7	H15	114.921
C4	C3	C7	127.555	C4	C3	H11	117.333
C4	C8	C6	127.555	C4	C8	H16	114.921
C5	C1	H9	114.921	C5	C7	H15	117.333
C6	C2	H10	114.921	C6	C8	H16	117.333
C7	C3	H11	114.921	C7	C5	H13	117.333
C8	C4	H12	114.921	C8	C6	H14	117.333

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.075
2	C	-0.075
3	C	-0.075
4	C	-0.075
5	C	-0.075
6	C	-0.075
7	C	-0.075
8	C	-0.075
9	H	0.075
10	H	0.075
11	H	0.075
12	H	0.075
13	H	0.075
14	H	0.075
15	H	0.075
16	H	0.075

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	14.757	0.000	0.000
y	0.000	14.757	0.000
z	0.000	0.000	7.560

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)