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	hartrees
Energy at 0K	-309.369100
Energy at 298.15K	-309.376725
Nuclear repulsion energy	319.515032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	3049	0.00
2	A₁	1670	1657	0.00
3	A₁	1252	1243	0.00
4	A₁	866	859	0.00
5	A₁	766	760	0.00
6	A₁	166	165	0.00
7	A₂	3030	3007	0.00
8	A₂	1397	1386	0.00
9	A₂	984	976	0.00
10	A₂	936	929	0.00
11	A₂	224	222	0.00
12	B₁	3041	3018	0.00
13	B₁	1454	1443	0.00
14	B₁	1037	1029	0.00
15	B₁	958	951	0.00
16	B₁	650	645	0.00
17	B₁	261	259	0.00
18	B₂	3053	3030	57.22
19	B₂	1657	1644	0.58
20	B₂	1242	1232	0.30
21	B₂	674	669	87.09
22	B₂	291	289	1.76
23	E	3062	3039	119.57
23	E	3062	3039	119.57
24	E	3034	3011	1.45
24	E	3034	3011	1.45
25	E	1642	1629	1.72
25	E	1642	1629	1.72
26	E	1431	1420	0.05
26	E	1431	1420	0.05
27	E	1266	1256	0.46
27	E	1266	1256	0.46
28	E	976	968	0.67
28	E	976	968	0.67
29	E	937	930	1.55
29	E	937	930	1.55
30	E	800	793	13.42
30	E	800	793	13.42
31	E	651	646	17.43
31	E	651	646	17.43
32	E	339	337	0.74
32	E	339	337	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.679	1.594	0.363
C2	-0.679	1.594	0.363
C3	0.679	-1.594	0.363
C4	-0.679	-1.594	0.363
C5	1.594	0.679	-0.363
C6	-1.594	0.679	-0.363
C7	1.594	-0.679	-0.363
C8	-1.594	-0.679	-0.363
H9	1.182	2.409	0.903
H10	-1.182	2.409	0.903
H11	1.182	-2.409	0.903
H12	-1.182	-2.409	0.903
H13	2.409	1.182	-0.903
H14	-2.409	1.182	-0.903
H15	2.409	-1.182	-0.903
H16	-2.409	-1.182	-0.903

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3586	3.1876	3.4650	1.4833	2.5555	2.5555	3.2956	1.0993	2.1025	4.0703	4.4474	2.1826	3.3630	3.5071	4.3412
C2	1.3586		3.4650	3.1876	2.5555	1.4833	3.2956	2.5555	2.1025	1.0993	4.4474	4.0703	3.3630	2.1826	4.3412	3.5071
C3	3.1876	3.4650		1.3586	2.5555	3.2956	1.4833	2.5555	4.0703	4.4474	1.0993	2.1025	3.5071	4.3412	2.1826	3.3630
C4	3.4650	3.1876	1.3586		3.2956	2.5555	2.5555	1.4833	4.4474	4.0703	2.1025	1.0993	4.3412	3.5071	3.3630	2.1826
C5	1.4833	2.5555	2.5555	3.2956		3.1876	1.3586	3.4650	2.1826	3.5071	3.3630	4.3412	1.0993	4.0703	2.1025	4.4474
C6	2.5555	1.4833	3.2956	2.5555	3.1876		3.4650	1.3586	3.5071	2.1826	4.3412	3.3630	4.0703	1.0993	4.4474	2.1025
C7	2.5555	3.2956	1.4833	2.5555	1.3586	3.4650		3.1876	3.3630	4.3412	2.1826	3.5071	2.1025	4.4474	1.0993	4.0703
C8	3.2956	2.5555	2.5555	1.4833	3.4650	1.3586	3.1876		4.3412	3.3630	3.5071	2.1826	4.4474	2.1025	4.0703	1.0993
H9	1.0993	2.1025	4.0703	4.4474	2.1826	3.5071	3.3630	4.3412		2.3642	4.8184	5.3671	2.5039	4.2025	4.2025	5.3900
H10	2.1025	1.0993	4.4474	4.0703	3.5071	2.1826	4.3412	3.3630	2.3642		5.3671	4.8184	4.2025	2.5039	5.3900	4.2025
H11	4.0703	4.4474	1.0993	2.1025	3.3630	4.3412	2.1826	3.5071	4.8184	5.3671		2.3642	4.2025	5.3900	2.5039	4.2025
H12	4.4474	4.0703	2.1025	1.0993	4.3412	3.3630	3.5071	2.1826	5.3671	4.8184	2.3642		5.3900	4.2025	4.2025	2.5039
H13	2.1826	3.3630	3.5071	4.3412	1.0993	4.0703	2.1025	4.4474	2.5039	4.2025	4.2025	5.3900		4.8184	2.3642	5.3671
H14	3.3630	2.1826	4.3412	3.5071	4.0703	1.0993	4.4474	2.1025	4.2025	2.5039	5.3900	4.2025	4.8184		5.3671	2.3642
H15	3.5071	4.3412	2.1826	3.3630	2.1025	4.4474	1.0993	4.0703	4.2025	5.3900	2.5039	4.2025	2.3642	5.3671		4.8184
H16	4.3412	3.5071	3.3630	2.1826	4.4474	2.1025	4.0703	1.0993	5.3900	4.2025	4.2025	2.5039	5.3671	2.3642	4.8184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	128.063	C1	C2	H10	117.216
C1	C5	C7	128.063	C1	C5	H13	114.554
C2	C1	C5	128.063	C2	C1	H9	117.216
C2	C6	C8	128.063	C2	C6	H14	114.554
C3	C4	C8	128.063	C3	C4	H12	117.216
C3	C7	C5	128.063	C3	C7	H15	114.554
C4	C3	C7	128.063	C4	C3	H11	117.216
C4	C8	C6	128.063	C4	C8	H16	114.554
C5	C1	H9	114.554	C5	C7	H15	117.216
C6	C2	H10	114.554	C6	C8	H16	117.216
C7	C3	H11	114.554	C7	C5	H13	117.216
C8	C4	H12	114.554	C8	C6	H14	117.216

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: BLYP/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	-0.099
2	C	-0.099
3	C	-0.099
4	C	-0.099
5	C	-0.099
6	C	-0.099
7	C	-0.099
8	C	-0.099
9	H	0.099
10	H	0.099
11	H	0.099
12	H	0.099
13	H	0.099
14	H	0.099
15	H	0.099
16	H	0.099

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	14.424	0.000	0.000
y	0.000	14.424	0.000
z	0.000	0.000	6.369

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)