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	hartrees
Energy at 0K	-309.579755
Energy at 298.15K	-309.587604
Nuclear repulsion energy	325.093952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3032	0.00
2	A₁	1753	1677	0.00
3	A₁	1235	1181	0.00
4	A₁	903	864	0.00
5	A₁	783	749	0.00
6	A₁	183	175	0.00
7	A₂	3135	2999	0.00
8	A₂	1382	1323	0.00
9	A₂	1020	976	0.00
10	A₂	941	901	0.00
11	A₂	233	223	0.00
12	B₁	3144	3008	0.00
13	B₁	1478	1414	0.00
14	B₁	1058	1012	0.00
15	B₁	990	947	0.00
16	B₁	680	650	0.00
17	B₁	257	246	0.00
18	B₂	3155	3018	34.17
19	B₂	1719	1645	1.19
20	B₂	1237	1184	1.64
21	B₂	690	660	98.41
22	B₂	289	277	1.98
23	E	3162	3025	60.62
23	E	3162	3025	60.62
24	E	3138	3002	1.33
24	E	3138	3002	1.33
25	E	1724	1649	1.69
25	E	1724	1649	1.69
26	E	1432	1370	0.71
26	E	1432	1370	0.71
27	E	1251	1197	1.04
27	E	1251	1197	1.04
28	E	1010	967	0.59
28	E	1010	967	0.59
29	E	973	930	1.39
29	E	973	930	1.39
30	E	821	785	24.53
30	E	821	785	24.53
31	E	647	619	21.23
31	E	647	619	21.23
32	E	366	350	1.72
32	E	366	350	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.668	1.551	0.385
C2	-0.668	1.551	0.385
C3	0.668	-1.551	0.385
C4	-0.668	-1.551	0.385
C5	1.551	0.668	-0.385
C6	-1.551	0.668	-0.385
C7	1.551	-0.668	-0.385
C8	-1.551	-0.668	-0.385
H9	1.172	2.329	0.954
H10	-1.172	2.329	0.954
H11	1.172	-2.329	0.954
H12	-1.172	-2.329	0.954
H13	2.329	1.172	-0.954
H14	-2.329	1.172	-0.954
H15	2.329	-1.172	-0.954
H16	-2.329	-1.172	-0.954

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3354	3.1012	3.3765	1.4667	2.5085	2.5085	3.2301	1.0883	2.0771	3.9537	4.3315	2.1670	3.3040	3.4590	4.2645
C2	1.3354		3.3765	3.1012	2.5085	1.4667	3.2301	2.5085	2.0771	1.0883	4.3315	3.9537	3.3040	2.1670	4.2645	3.4590
C3	3.1012	3.3765		1.3354	2.5085	3.2301	1.4667	2.5085	3.9537	4.3315	1.0883	2.0771	3.4590	4.2645	2.1670	3.3040
C4	3.3765	3.1012	1.3354		3.2301	2.5085	2.5085	1.4667	4.3315	3.9537	2.0771	1.0883	4.2645	3.4590	3.3040	2.1670
C5	1.4667	2.5085	2.5085	3.2301		3.1012	1.3354	3.3765	2.1670	3.4590	3.3040	4.2645	1.0883	3.9537	2.0771	4.3315
C6	2.5085	1.4667	3.2301	2.5085	3.1012		3.3765	1.3354	3.4590	2.1670	4.2645	3.3040	3.9537	1.0883	4.3315	2.0771
C7	2.5085	3.2301	1.4667	2.5085	1.3354	3.3765		3.1012	3.3040	4.2645	2.1670	3.4590	2.0771	4.3315	1.0883	3.9537
C8	3.2301	2.5085	2.5085	1.4667	3.3765	1.3354	3.1012		4.2645	3.3040	3.4590	2.1670	4.3315	2.0771	3.9537	1.0883
H9	1.0883	2.0771	3.9537	4.3315	2.1670	3.4590	3.3040	4.2645		2.3439	4.6586	5.2150	2.5135	4.1517	4.1517	5.3062
H10	2.0771	1.0883	4.3315	3.9537	3.4590	2.1670	4.2645	3.3040	2.3439		5.2150	4.6586	4.1517	2.5135	5.3062	4.1517
H11	3.9537	4.3315	1.0883	2.0771	3.3040	4.2645	2.1670	3.4590	4.6586	5.2150		2.3439	4.1517	5.3062	2.5135	4.1517
H12	4.3315	3.9537	2.0771	1.0883	4.2645	3.3040	3.4590	2.1670	5.2150	4.6586	2.3439		5.3062	4.1517	4.1517	2.5135
H13	2.1670	3.3040	3.4590	4.2645	1.0883	3.9537	2.0771	4.3315	2.5135	4.1517	4.1517	5.3062		4.6586	2.3439	5.2150
H14	3.3040	2.1670	4.2645	3.4590	3.9537	1.0883	4.3315	2.0771	4.1517	2.5135	5.3062	4.1517	4.6586		5.2150	2.3439
H15	3.4590	4.2645	2.1670	3.3040	2.0771	4.3315	1.0883	3.9537	4.1517	5.3062	2.5135	4.1517	2.3439	5.2150		4.6586
H16	4.2645	3.4590	3.3040	2.1670	4.3315	2.0771	3.9537	1.0883	5.3062	4.1517	4.1517	2.5135	5.2150	2.3439	4.6586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	127.013	C1	C2	H10	117.603
C1	C5	C7	127.013	C1	C5	H13	115.220
C2	C1	C5	127.013	C2	C1	H9	117.603
C2	C6	C8	127.013	C2	C6	H14	115.220
C3	C4	C8	127.013	C3	C4	H12	117.603
C3	C7	C5	127.013	C3	C7	H15	115.220
C4	C3	C7	127.013	C4	C3	H11	117.603
C4	C8	C6	127.013	C4	C8	H16	115.220
C5	C1	H9	115.220	C5	C7	H15	117.603
C6	C2	H10	115.220	C6	C8	H16	117.603
C7	C3	H11	115.220	C7	C5	H13	117.603
C8	C4	H12	115.220	C8	C6	H14	117.603

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: mPW1PW91/6-311G**

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	-0.116
2	C	-0.116
3	C	-0.116
4	C	-0.116
5	C	-0.116
6	C	-0.116
7	C	-0.116
8	C	-0.116
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116
13	H	0.116
14	H	0.116
15	H	0.116
16	H	0.116

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	14.448	0.000	0.000
y	0.000	14.448	0.000
z	0.000	0.000	7.772

<r²>	233.898
(<r²>)^1/2	15.294

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)