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	hartrees
Energy at 0K	-307.764980
Energy at 298.15K	-307.772772
Nuclear repulsion energy	325.124103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3036	0.00
2	A₁	1729	1658	0.00
3	A₁	1276	1224	0.00
4	A₁	896	859	0.00
5	A₁	778	746	0.00
6	A₁	184	177	0.00
7	A₂	3127	3000	0.00
8	A₂	1429	1371	0.00
9	A₂	1031	989	0.00
10	A₂	953	915	0.00
11	A₂	232	222	0.00
12	B₁	3136	3008	0.00
13	B₁	1488	1428	0.00
14	B₁	1054	1012	0.00
15	B₁	987	947	0.00
16	B₁	684	656	0.00
17	B₁	250	239	0.00
18	B₂	3148	3020	33.08
19	B₂	1713	1644	2.29
20	B₂	1270	1218	1.73
21	B₂	697	669	111.91
22	B₂	295	283	3.52
23	E	3156	3028	53.63
23	E	3156	3028	53.63
24	E	3130	3003	0.64
24	E	3130	3003	0.64
25	E	1708	1639	1.13
25	E	1708	1639	1.13
26	E	1464	1405	1.92
26	E	1464	1405	1.92
27	E	1289	1237	0.45
27	E	1289	1237	0.45
28	E	1015	974	0.61
28	E	1015	974	0.61
29	E	972	933	2.55
29	E	972	933	2.55
30	E	818	785	25.51
30	E	818	785	25.51
31	E	648	622	25.06
31	E	648	622	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>	0.000
(<r²>)^1/2	0.000

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)