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	hartrees
Energy at 0K	-307.764980
Energy at 298.15K	-307.772793
Nuclear repulsion energy	325.124103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3042	0.00
2	A₁	1729	1662	0.00
3	A₁	1276	1227	0.00
4	A₁	896	861	0.00
5	A₁	778	747	0.00
6	A₁	184	177	0.00
7	A₂	3127	3005	0.00
8	A₂	1429	1374	0.00
9	A₂	1031	991	0.00
10	A₂	953	916	0.00
11	A₂	232	223	0.00
12	B₁	3136	3014	0.00
13	B₁	1488	1431	0.00
14	B₁	1054	1014	0.00
15	B₁	987	949	0.00
16	B₁	684	657	0.00
17	B₁	250	240	0.00
18	B₂	3148	3026	33.08
19	B₂	1713	1647	2.29
20	B₂	1270	1221	1.73
21	B₂	697	670	111.91
22	B₂	295	284	3.52
23	E	3156	3034	53.63
23	E	3156	3034	53.63
24	E	3130	3009	0.64
24	E	3130	3009	0.64
25	E	1708	1642	1.13
25	E	1708	1642	1.13
26	E	1464	1407	1.92
26	E	1464	1407	1.92
27	E	1289	1239	0.45
27	E	1289	1239	0.45
28	E	1015	976	0.61
28	E	1015	976	0.61
29	E	972	935	2.55
29	E	972	935	2.55
30	E	818	786	25.51
30	E	818	786	25.51
31	E	648	623	25.06
31	E	648	623	25.06
32	E	351	337	2.35
32	E	351	337	2.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	1.537	0.408
C2	-0.669	1.537	0.408
C3	0.669	-1.537	0.408
C4	-0.669	-1.537	0.408
C5	1.537	0.669	-0.408
C6	-1.537	0.669	-0.408
C7	1.537	-0.669	-0.408
C8	-1.537	-0.669	-0.408
H9	1.188	2.286	1.008
H10	-1.188	2.286	1.008
H11	1.188	-2.286	1.008
H12	-1.188	-2.286	1.008
H13	2.286	1.188	-1.008
H14	-2.286	1.188	-1.008
H15	2.286	-1.188	-1.008
H16	-2.286	-1.188	-1.008

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3387	3.0730	3.3520	1.4733	2.5069	2.5069	3.2247	1.0909	2.0909	3.9036	4.2919	2.1769	3.2953	3.4702	4.2617
C2	1.3387		3.3520	3.0730	2.5069	1.4733	3.2247	2.5069	2.0909	1.0909	4.2919	3.9036	3.2953	2.1769	4.2617	3.4702
C3	3.0730	3.3520		1.3387	2.5069	3.2247	1.4733	2.5069	3.9036	4.2919	1.0909	2.0909	3.4702	4.2617	2.1769	3.2953
C4	3.3520	3.0730	1.3387		3.2247	2.5069	2.5069	1.4733	4.2919	3.9036	2.0909	1.0909	4.2617	3.4702	3.2953	2.1769
C5	1.4733	2.5069	2.5069	3.2247		3.0730	1.3387	3.3520	2.1769	3.4702	3.2953	4.2617	1.0909	3.9036	2.0909	4.2919
C6	2.5069	1.4733	3.2247	2.5069	3.0730		3.3520	1.3387	3.4702	2.1769	4.2617	3.2953	3.9036	1.0909	4.2919	2.0909
C7	2.5069	3.2247	1.4733	2.5069	1.3387	3.3520		3.0730	3.2953	4.2617	2.1769	3.4702	2.0909	4.2919	1.0909	3.9036
C8	3.2247	2.5069	2.5069	1.4733	3.3520	1.3387	3.0730		4.2617	3.2953	3.4702	2.1769	4.2919	2.0909	3.9036	1.0909
H9	1.0909	2.0909	3.9036	4.2919	2.1769	3.4702	3.2953	4.2617		2.3766	4.5715	5.1523	2.5439	4.1636	4.1636	5.3104
H10	2.0909	1.0909	4.2919	3.9036	3.4702	2.1769	4.2617	3.2953	2.3766		5.1523	4.5715	4.1636	2.5439	5.3104	4.1636
H11	3.9036	4.2919	1.0909	2.0909	3.2953	4.2617	2.1769	3.4702	4.5715	5.1523		2.3766	4.1636	5.3104	2.5439	4.1636
H12	4.2919	3.9036	2.0909	1.0909	4.2617	3.2953	3.4702	2.1769	5.1523	4.5715	2.3766		5.3104	4.1636	4.1636	2.5439
H13	2.1769	3.2953	3.4702	4.2617	1.0909	3.9036	2.0909	4.2919	2.5439	4.1636	4.1636	5.3104		4.5715	2.3766	5.1523
H14	3.2953	2.1769	4.2617	3.4702	3.9036	1.0909	4.2919	2.0909	4.1636	2.5439	5.3104	4.1636	4.5715		5.1523	2.3766
H15	3.4702	4.2617	2.1769	3.2953	2.0909	4.2919	1.0909	3.9036	4.1636	5.3104	2.5439	4.1636	2.3766	5.1523		4.5715
H16	4.2617	3.4702	3.2953	2.1769	4.2919	2.0909	3.9036	1.0909	5.3104	4.1636	4.1636	2.5439	5.1523	2.3766	4.5715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	126.057	C1	C2	H10	118.403
C1	C5	C7	126.057	C1	C5	H13	115.393
C2	C1	C5	126.057	C2	C1	H9	118.403
C2	C6	C8	126.057	C2	C6	H14	115.393
C3	C4	C8	126.057	C3	C4	H12	118.403
C3	C7	C5	126.057	C3	C7	H15	115.393
C4	C3	C7	126.057	C4	C3	H11	118.403
C4	C8	C6	126.057	C4	C8	H16	115.393
C5	C1	H9	115.393	C5	C7	H15	118.403
C6	C2	H10	115.393	C6	C8	H16	118.403
C7	C3	H11	115.393	C7	C5	H13	118.403
C8	C4	H12	115.393	C8	C6	H14	118.403

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B3PW91/3-21G

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	-0.218
2	C	-0.218
3	C	-0.218
4	C	-0.218
5	C	-0.218
6	C	-0.218
7	C	-0.218
8	C	-0.218
9	H	0.218
10	H	0.218
11	H	0.218
12	H	0.218
13	H	0.218
14	H	0.218
15	H	0.218
16	H	0.218

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	12.790	0.000	0.000
y	0.000	12.790	0.000
z	0.000	0.000	6.230

<r²>	232.155
(<r²>)^1/2	15.237

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)