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	hartrees
Energy at 0K	-309.253436
Energy at 298.15K	-309.261218
HF Energy	-309.253436
Nuclear repulsion energy	324.100921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3036	0.00
2	A₁	1755	1675	0.00
3	A₁	1235	1179	0.00
4	A₁	905	864	0.00
5	A₁	781	745	0.00
6	A₁	182	174	0.00
7	A₂	3148	3005	0.00
8	A₂	1377	1315	0.00
9	A₂	1012	967	0.00
10	A₂	936	894	0.00
11	A₂	232	221	0.00
12	B₁	3156	3014	0.00
13	B₁	1479	1412	0.00
14	B₁	1060	1012	0.00
15	B₁	984	940	0.00
16	B₁	672	641	0.00
17	B₁	256	245	0.00
18	B₂	3167	3024	29.13
19	B₂	1719	1641	0.72
20	B₂	1238	1182	2.35
21	B₂	686	655	108.75
22	B₂	289	276	2.62
23	E	3174	3031	60.47
23	E	3174	3031	60.47
24	E	3151	3009	0.77
24	E	3151	3009	0.77
25	E	1724	1647	3.47
25	E	1724	1647	3.47
26	E	1430	1365	0.20
26	E	1430	1365	0.20
27	E	1250	1194	0.89
27	E	1250	1194	0.89
28	E	1004	958	0.57
28	E	1004	958	0.57
29	E	974	930	1.53
29	E	974	930	1.53
30	E	819	782	26.73
30	E	819	782	26.73
31	E	645	616	22.88
31	E	645	616	22.88
32	E	359	343	2.21
32	E	359	343	2.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.671	1.556	0.384
C2	-0.671	1.556	0.384
C3	0.671	-1.556	0.384
C4	-0.671	-1.556	0.384
C5	1.556	0.671	-0.384
C6	1.556	-0.671	-0.384
C7	-1.556	0.671	-0.384
C8	-1.556	-0.671	-0.384
H9	1.174	2.340	0.951
H10	-1.174	2.340	0.951
H11	1.174	-2.340	0.951
H12	-1.174	-2.340	0.951
H13	2.340	1.174	-0.951
H14	2.340	-1.174	-0.951
H15	-2.340	1.174	-0.951
H16	-2.340	-1.174	-0.951

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3416	3.1121	3.3889	1.4685	2.5162	2.5162	3.2414	1.0907	2.0834	3.9690	4.3479	2.1710	3.4673	3.3153	4.2779
C2	1.3416		3.3889	3.1121	2.5162	3.2414	1.4685	2.5162	2.0834	1.0907	4.3479	3.9690	3.3153	4.2779	2.1710	3.4673
C3	3.1121	3.3889		1.3416	2.5162	1.4685	3.2414	2.5162	3.9690	4.3479	1.0907	2.0834	3.4673	2.1710	4.2779	3.3153
C4	3.3889	3.1121	1.3416		3.2414	2.5162	2.5162	1.4685	4.3479	3.9690	2.0834	1.0907	4.2779	3.3153	3.4673	2.1710
C5	1.4685	2.5162	2.5162	3.2414		1.3416	3.1121	3.3889	2.1710	3.4673	3.3153	4.2779	1.0907	2.0834	3.9690	4.3479
C6	2.5162	3.2414	1.4685	2.5162	1.3416		3.3889	3.1121	3.3153	4.2779	2.1710	3.4673	2.0834	1.0907	4.3479	3.9690
C7	2.5162	1.4685	3.2414	2.5162	3.1121	3.3889		1.3416	3.4673	2.1710	4.2779	3.3153	3.9690	4.3479	1.0907	2.0834
C8	3.2414	2.5162	2.5162	1.4685	3.3889	3.1121	1.3416		4.2779	3.3153	3.4673	2.1710	4.3479	3.9690	2.0834	1.0907
H9	1.0907	2.0834	3.9690	4.3479	2.1710	3.3153	3.4673	4.2779		2.3486	4.6797	5.2360	2.5169	4.1624	4.1624	5.3213
H10	2.0834	1.0907	4.3479	3.9690	3.4673	4.2779	2.1710	3.3153	2.3486		5.2360	4.6797	4.1624	5.3213	2.5169	4.1624
H11	3.9690	4.3479	1.0907	2.0834	3.3153	2.1710	4.2779	3.4673	4.6797	5.2360		2.3486	4.1624	2.5169	5.3213	4.1624
H12	4.3479	3.9690	2.0834	1.0907	4.2779	3.4673	3.3153	2.1710	5.2360	4.6797	2.3486		5.3213	4.1624	4.1624	2.5169
H13	2.1710	3.3153	3.4673	4.2779	1.0907	2.0834	3.9690	4.3479	2.5169	4.1624	4.1624	5.3213		2.3486	4.6797	5.2360
H14	3.4673	4.2779	2.1710	3.3153	2.0834	1.0907	4.3479	3.9690	4.1624	5.3213	2.5169	4.1624	2.3486		5.2360	4.6797
H15	3.3153	2.1710	4.2779	3.4673	3.9690	4.3479	1.0907	2.0834	4.1624	2.5169	5.3213	4.1624	4.6797	5.2360		2.3486
H16	4.2779	3.4673	3.3153	2.1710	4.3479	3.9690	2.0834	1.0907	5.3213	4.1624	4.1624	2.5169	5.2360	4.6797	2.3486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	46.607	C1	C2	H10	117.492
C1	C5	C7	52.926	C1	C5	H13	115.261
C2	C1	C5	127.074	C2	C1	H9	117.492
C2	C6	C8	46.607	C2	C6	H14	159.062
C3	C4	C8	127.074	C3	C4	H12	117.492
C3	C7	C5	46.607	C3	C7	H15	159.062
C4	C3	C7	46.607	C4	C3	H11	117.492
C4	C8	C6	52.926	C4	C8	H16	115.261
C5	C1	H9	115.261	C5	C7	H15	135.939
C6	C2	H10	159.062	C6	C8	H16	135.939
C7	C3	H11	159.062	C7	C5	H13	135.939
C8	C4	H12	115.261	C8	C6	H14	135.939

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: HSEh1PBE/6-31+G**

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	-0.153
2	C	-0.153
3	C	-0.153
4	C	-0.153
5	C	-0.153
6	C	-0.153
7	C	-0.153
8	C	-0.153
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153
13	H	0.153
14	H	0.153
15	H	0.153
16	H	0.153

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	15.624	0.000	0.000
y	0.000	15.624	0.000
z	0.000	0.000	9.628

<r²>	235.700
(<r²>)^1/2	15.353

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)