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	hartrees
Energy at 0K	-309.401408
Energy at 298.15K	-309.408919
HF Energy	-309.401408
Nuclear repulsion energy	322.331064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3098	3045	0.00
2	A₁	1677	1648	0.00
3	A₁	1215	1194	0.00
4	A₁	873	858	0.00
5	A₁	755	742	0.00
6	A₁	174	171	0.00
7	A₂	3065	3012	0.00
8	A₂	1352	1328	0.00
9	A₂	967	951	0.00
10	A₂	913	898	0.00
11	A₂	217	213	0.00
12	B₁	3074	3021	0.00
13	B₁	1441	1417	0.00
14	B₁	1027	1009	0.00
15	B₁	939	923	0.00
16	B₁	643	632	0.00
17	B₁	248	244	0.00
18	B₂	3084	3031	45.80
19	B₂	1659	1630	0.35
20	B₂	1213	1192	1.62
21	B₂	660	649	102.35
22	B₂	284	279	2.73
23	E	3091	3038	93.93
23	E	3091	3038	93.93
24	E	3068	3015	1.81
24	E	3068	3015	1.81
25	E	1652	1623	3.79
25	E	1652	1623	3.79
26	E	1400	1376	0.01
26	E	1400	1376	0.01
27	E	1228	1207	1.03
27	E	1228	1207	1.03
28	E	959	943	0.64
28	E	959	943	0.64
29	E	941	925	1.91
29	E	941	925	1.91
30	E	790	777	23.68
30	E	790	777	23.68
31	E	628	617	22.61
31	E	628	617	22.61
32	E	330	324	2.34
32	E	330	324	2.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.676	1.565	0.384
C2	-0.676	1.565	0.384
C3	0.676	-1.565	0.384
C4	-0.676	-1.565	0.384
C5	1.565	0.676	-0.384
C6	1.565	-0.676	-0.384
C7	-1.565	0.676	-0.384
C8	-1.565	-0.676	-0.384
H9	1.181	2.358	0.946
H10	-1.181	2.358	0.946
H11	1.181	-2.358	0.946
H12	-1.181	-2.358	0.946
H13	2.358	1.181	-0.946
H14	2.358	-1.181	-0.946
H15	-2.358	1.181	-0.946
H16	-2.358	-1.181	-0.946

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3515	3.1300	3.4093	1.4739	2.5303	2.5303	3.2607	1.0950	2.0954	3.9946	4.3759	2.1786	3.4840	3.3345	4.3024
C2	1.3515		3.4093	3.1300	2.5303	3.2607	1.4739	2.5303	2.0954	1.0950	4.3759	3.9946	3.3345	4.3024	2.1786	3.4840
C3	3.1300	3.4093		1.3515	2.5303	1.4739	3.2607	2.5303	3.9946	4.3759	1.0950	2.0954	3.4840	2.1786	4.3024	3.3345
C4	3.4093	3.1300	1.3515		3.2607	2.5303	2.5303	1.4739	4.3759	3.9946	2.0954	1.0950	4.3024	3.3345	3.4840	2.1786
C5	1.4739	2.5303	2.5303	3.2607		1.3515	3.1300	3.4093	2.1786	3.4840	3.3345	4.3024	1.0950	2.0954	3.9946	4.3759
C6	2.5303	3.2607	1.4739	2.5303	1.3515		3.4093	3.1300	3.3345	4.3024	2.1786	3.4840	2.0954	1.0950	4.3759	3.9946
C7	2.5303	1.4739	3.2607	2.5303	3.1300	3.4093		1.3515	3.4840	2.1786	4.3024	3.3345	3.9946	4.3759	1.0950	2.0954
C8	3.2607	2.5303	2.5303	1.4739	3.4093	3.1300	1.3515		4.3024	3.3345	3.4840	2.1786	4.3759	3.9946	2.0954	1.0950
H9	1.0950	2.0954	3.9946	4.3759	2.1786	3.3345	3.4840	4.3024		2.3616	4.7150	5.2734	2.5202	4.1817	4.1817	5.3499
H10	2.0954	1.0950	4.3759	3.9946	3.4840	4.3024	2.1786	3.3345	2.3616		5.2734	4.7150	4.1817	5.3499	2.5202	4.1817
H11	3.9946	4.3759	1.0950	2.0954	3.3345	2.1786	4.3024	3.4840	4.7150	5.2734		2.3616	4.1817	2.5202	5.3499	4.1817
H12	4.3759	3.9946	2.0954	1.0950	4.3024	3.4840	3.3345	2.1786	5.2734	4.7150	2.3616		5.3499	4.1817	4.1817	2.5202
H13	2.1786	3.3345	3.4840	4.3024	1.0950	2.0954	3.9946	4.3759	2.5202	4.1817	4.1817	5.3499		2.3616	4.7150	5.2734
H14	3.4840	4.3024	2.1786	3.3345	2.0954	1.0950	4.3759	3.9946	4.1817	5.3499	2.5202	4.1817	2.3616		5.2734	4.7150
H15	3.3345	2.1786	4.3024	3.4840	3.9946	4.3759	1.0950	2.0954	4.1817	2.5202	5.3499	4.1817	4.7150	5.2734		2.3616
H16	4.3024	3.4840	3.3345	2.1786	4.3759	3.9946	2.0954	1.0950	5.3499	4.1817	4.1817	2.5202	5.2734	4.7150	2.3616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	46.707	C1	C2	H10	118.679
C1	C5	C7	53.339	C1	C5	H13	114.589
C2	C1	C5	126.661	C2	C1	H9	118.679
C2	C6	C8	46.707	C2	C6	H14	158.847
C3	C4	C8	126.661	C3	C4	H12	118.679
C3	C7	C5	46.707	C3	C7	H15	158.847
C4	C3	C7	46.707	C4	C3	H11	118.679
C4	C8	C6	53.339	C4	C8	H16	114.589
C5	C1	H9	114.589	C5	C7	H15	133.247
C6	C2	H10	158.847	C6	C8	H16	133.247
C7	C3	H11	158.847	C7	C5	H13	133.247
C8	C4	H12	114.589	C8	C6	H14	133.247

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: B97D3/6-31+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	-0.135
2	C	-0.135
3	C	-0.135
4	C	-0.135
5	C	-0.135
6	C	-0.135
7	C	-0.135
8	C	-0.135
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.135
13	H	0.135
14	H	0.135
15	H	0.135
16	H	0.135

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	16.364	0.000	0.000
y	0.000	16.364	0.000
z	0.000	0.000	10.060

<r²>	238.310
(<r²>)^1/2	15.437

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)