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	hartrees
Energy at 0K	-49.856615
Energy at 298.15K	-49.864384
Nuclear repulsion energy	161.824535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	3042	0.00
2	A₁	1707	1663	0.00
3	A₁	1245	1214	0.00
4	A₁	880	858	0.00
5	A₁	767	747	0.00
6	A₁	170	165	0.00
7	A₂	3075	2997	0.00
8	A₂	1386	1350	0.00
9	A₂	1007	982	0.00
10	A₂	935	911	0.00
11	A₂	225	220	0.00
12	B₁	3088	3009	0.00
13	B₁	1463	1426	0.00
14	B₁	1051	1024	0.00
15	B₁	983	958	0.00
16	B₁	658	641	0.00
17	B₁	257	250	0.00
18	B₂	3102	3023	64.34
19	B₂	1662	1620	1.03
20	B₂	1239	1208	1.42
21	B₂	690	672	124.98
22	B₂	292	285	2.69
23	E	3112	3032	120.58
23	E	3112	3032	120.58
24	E	3080	3001	1.60
24	E	3080	3001	1.60
25	E	1668	1626	3.95
25	E	1668	1626	3.95
26	E	1430	1394	0.45
26	E	1430	1394	0.45
27	E	1260	1228	0.35
27	E	1260	1228	0.35
28	E	1003	977	0.72
28	E	1003	977	0.72
29	E	950	926	2.59
29	E	950	926	2.59
30	E	810	789	22.93
30	E	810	789	22.93
31	E	650	634	22.20
31	E	650	634	22.20
32	E	350	341	1.71
32	E	350	341	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.681	1.588	0.380
C2	-0.681	1.588	0.380
C3	0.681	-1.588	0.380
C4	-0.681	-1.588	0.380
C5	1.588	0.681	-0.380
C6	-1.588	0.681	-0.380
C7	1.588	-0.681	-0.380
C8	-1.588	-0.681	-0.380
H9	1.184	2.385	0.935
H10	-1.184	2.385	0.935
H11	1.184	-2.385	0.935
H12	-1.184	-2.385	0.935
H13	2.385	1.184	-0.935
H14	-2.385	1.184	-0.935
H15	2.385	-1.184	-0.935
H16	-2.385	-1.184	-0.935

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3613	3.1766	3.4560	1.4912	2.5589	2.5589	3.2973	1.0936	2.1021	4.0432	4.4238	2.1898	3.3598	3.5095	4.3369
C2	1.3613		3.4560	3.1766	2.5589	1.4912	3.2973	2.5589	2.1021	1.0936	4.4238	4.0432	3.3598	2.1898	4.3369	3.5095
C3	3.1766	3.4560		1.3613	2.5589	3.2973	1.4912	2.5589	4.0432	4.4238	1.0936	2.1021	3.5095	4.3369	2.1898	3.3598
C4	3.4560	3.1766	1.3613		3.2973	2.5589	2.5589	1.4912	4.4238	4.0432	2.1021	1.0936	4.3369	3.5095	3.3598	2.1898
C5	1.4912	2.5589	2.5589	3.2973		3.1766	1.3613	3.4560	2.1898	3.5095	3.3598	4.3369	1.0936	4.0432	2.1021	4.4238
C6	2.5589	1.4912	3.2973	2.5589	3.1766		3.4560	1.3613	3.5095	2.1898	4.3369	3.3598	4.0432	1.0936	4.4238	2.1021
C7	2.5589	3.2973	1.4912	2.5589	1.3613	3.4560		3.1766	3.3598	4.3369	2.1898	3.5095	2.1021	4.4238	1.0936	4.0432
C8	3.2973	2.5589	2.5589	1.4912	3.4560	1.3613	3.1766		4.3369	3.3598	3.5095	2.1898	4.4238	2.1021	4.0432	1.0936
H9	1.0936	2.1021	4.0432	4.4238	2.1898	3.5095	3.3598	4.3369		2.3676	4.7697	5.3250	2.5259	4.2039	4.2039	5.3820
H10	2.1021	1.0936	4.4238	4.0432	3.5095	2.1898	4.3369	3.3598	2.3676		5.3250	4.7697	4.2039	2.5259	5.3820	4.2039
H11	4.0432	4.4238	1.0936	2.1021	3.3598	4.3369	2.1898	3.5095	4.7697	5.3250		2.3676	4.2039	5.3820	2.5259	4.2039
H12	4.4238	4.0432	2.1021	1.0936	4.3369	3.3598	3.5095	2.1898	5.3250	4.7697	2.3676		5.3820	4.2039	4.2039	2.5259
H13	2.1898	3.3598	3.5095	4.3369	1.0936	4.0432	2.1021	4.4238	2.5259	4.2039	4.2039	5.3820		4.7697	2.3676	5.3250
H14	3.3598	2.1898	4.3369	3.5095	4.0432	1.0936	4.4238	2.1021	4.2039	2.5259	5.3820	4.2039	4.7697		5.3250	2.3676
H15	3.5095	4.3369	2.1898	3.3598	2.1021	4.4238	1.0936	4.0432	4.2039	5.3820	2.5259	4.2039	2.3676	5.3250		4.7697
H16	4.3369	3.5095	3.3598	2.1898	4.4238	2.1021	4.0432	1.0936	5.3820	4.2039	4.2039	2.5259	5.3250	2.3676	4.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	127.493	C1	C2	H10	117.394
C1	C5	C7	127.493	C1	C5	H13	114.943
C2	C1	C5	127.493	C2	C1	H9	117.394
C2	C6	C8	127.493	C2	C6	H14	114.943
C3	C4	C8	127.493	C3	C4	H12	117.394
C3	C7	C5	127.493	C3	C7	H15	114.943
C4	C3	C7	127.493	C4	C3	H11	117.394
C4	C8	C6	127.493	C4	C8	H16	114.943
C5	C1	H9	114.943	C5	C7	H15	117.394
C6	C2	H10	114.943	C6	C8	H16	117.394
C7	C3	H11	114.943	C7	C5	H13	117.394
C8	C4	H12	114.943	C8	C6	H14	117.394

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B3LYP/CEP-121G

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	-0.132
2	C	-0.132
3	C	-0.132
4	C	-0.132
5	C	-0.132
6	C	-0.132
7	C	-0.132
8	C	-0.132
9	H	0.132
10	H	0.132
11	H	0.132
12	H	0.132
13	H	0.132
14	H	0.132
15	H	0.132
16	H	0.132

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	15.293	0.000	0.000
y	0.000	15.293	0.000
z	0.000	0.000	8.043

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)