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	hartrees
Energy at 0K	-307.560267
Energy at 298.15K	-307.568637
Nuclear repulsion energy	324.590585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3319	3022	0.00
2	A₁	1882	1713	0.00
3	A₁	1323	1205	0.00
4	A₁	956	870	0.00
5	A₁	827	753	0.00
6	A₁	196	179	0.00
7	A₂	3280	2987	0.00
8	A₂	1483	1350	0.00
9	A₂	1108	1009	0.00
10	A₂	998	909	0.00
11	A₂	259	236	0.00
12	B₁	3292	2998	0.00
13	B₁	1583	1441	0.00
14	B₁	1120	1020	0.00
15	B₁	1066	970	0.00
16	B₁	722	657	0.00
17	B₁	283	258	0.00
18	B₂	3304	3008	33.10
19	B₂	1837	1672	1.30
20	B₂	1324	1206	1.31
21	B₂	746	680	109.10
22	B₂	315	287	1.54
23	E	3312	3016	67.64
23	E	3312	3016	67.64
24	E	3284	2991	1.31
24	E	3284	2991	1.31
25	E	1855	1690	7.22
25	E	1855	1690	7.22
26	E	1537	1399	0.01
26	E	1537	1399	0.01
27	E	1339	1219	1.59
27	E	1339	1219	1.59
28	E	1099	1000	0.06
28	E	1099	1000	0.06
29	E	1028	936	3.09
29	E	1028	936	3.09
30	E	879	801	22.40
30	E	879	801	22.40
31	E	691	629	24.45
31	E	691	629	24.45
32	E	420	383	1.07
32	E	420	383	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.664	1.559	0.383
C2	-0.664	1.559	0.383
C3	0.664	-1.559	0.383
C4	-0.664	-1.559	0.383
C5	1.559	0.664	-0.383
C6	-1.559	0.664	-0.383
C7	1.559	-0.664	-0.383
C8	-1.559	-0.664	-0.383
H9	1.167	2.329	0.957
H10	-1.167	2.329	0.957
H11	1.167	-2.329	0.957
H12	-1.167	-2.329	0.957
H13	2.329	1.167	-0.957
H14	-2.329	1.167	-0.957
H15	2.329	-1.167	-0.957
H16	-2.329	-1.167	-0.957

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3283	3.1180	3.3891	1.4795	2.5160	2.5160	3.2361	1.0842	2.0680	3.9624	4.3361	2.1729	3.3029	3.4642	4.2648
C2	1.3283		3.3891	3.1180	2.5160	1.4795	3.2361	2.5160	2.0680	1.0842	4.3361	3.9624	3.3029	2.1729	4.2648	3.4642
C3	3.1180	3.3891		1.3283	2.5160	3.2361	1.4795	2.5160	3.9624	4.3361	1.0842	2.0680	3.4642	4.2648	2.1729	3.3029
C4	3.3891	3.1180	1.3283		3.2361	2.5160	2.5160	1.4795	4.3361	3.9624	2.0680	1.0842	4.2648	3.4642	3.3029	2.1729
C5	1.4795	2.5160	2.5160	3.2361		3.1180	1.3283	3.3891	2.1729	3.4642	3.3029	4.2648	1.0842	3.9624	2.0680	4.3361
C6	2.5160	1.4795	3.2361	2.5160	3.1180		3.3891	1.3283	3.4642	2.1729	4.2648	3.3029	3.9624	1.0842	4.3361	2.0680
C7	2.5160	3.2361	1.4795	2.5160	1.3283	3.3891		3.1180	3.3029	4.2648	2.1729	3.4642	2.0680	4.3361	1.0842	3.9624
C8	3.2361	2.5160	2.5160	1.4795	3.3891	1.3283	3.1180		4.2648	3.3029	3.4642	2.1729	4.3361	2.0680	3.9624	1.0842
H9	1.0842	2.0680	3.9624	4.3361	2.1729	3.4642	3.3029	4.2648		2.3346	4.6584	5.2107	2.5223	4.1518	4.1518	5.3022
H10	2.0680	1.0842	4.3361	3.9624	3.4642	2.1729	4.2648	3.3029	2.3346		5.2107	4.6584	4.1518	2.5223	5.3022	4.1518
H11	3.9624	4.3361	1.0842	2.0680	3.3029	4.2648	2.1729	3.4642	4.6584	5.2107		2.3346	4.1518	5.3022	2.5223	4.1518
H12	4.3361	3.9624	2.0680	1.0842	4.2648	3.3029	3.4642	2.1729	5.2107	4.6584	2.3346		5.3022	4.1518	4.1518	2.5223
H13	2.1729	3.3029	3.4642	4.2648	1.0842	3.9624	2.0680	4.3361	2.5223	4.1518	4.1518	5.3022		4.6584	2.3346	5.2107
H14	3.3029	2.1729	4.2648	3.4642	3.9624	1.0842	4.3361	2.0680	4.1518	2.5223	5.3022	4.1518	4.6584		5.2107	2.3346
H15	3.4642	4.2648	2.1729	3.3029	2.0680	4.3361	1.0842	3.9624	4.1518	5.3022	2.5223	4.1518	2.3346	5.2107		4.6584
H16	4.2648	3.4642	3.3029	2.1729	4.3361	2.0680	3.9624	1.0842	5.3022	4.1518	4.1518	2.5223	5.2107	2.3346	4.6584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	127.217	C1	C2	H10	117.651
C1	C5	C7	127.217	C1	C5	H13	115.028
C2	C1	C5	127.217	C2	C1	H9	117.651
C2	C6	C8	127.217	C2	C6	H14	115.028
C3	C4	C8	127.217	C3	C4	H12	117.651
C3	C7	C5	127.217	C3	C7	H15	115.028
C4	C3	C7	127.217	C4	C3	H11	117.651
C4	C8	C6	127.217	C4	C8	H16	115.028
C5	C1	H9	115.028	C5	C7	H15	117.651
C6	C2	H10	115.028	C6	C8	H16	117.651
C7	C3	H11	115.028	C7	C5	H13	117.651
C8	C4	H12	115.028	C8	C6	H14	117.651

All results from a given calculation for C₈H₈ (cyclooctatetraene)

using model chemistry: HF/aug-cc-pVDZ

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	0.418
2	C	0.418
3	C	0.418
4	C	0.418
5	C	0.418
6	C	0.418
7	C	0.418
8	C	0.418
9	H	-0.418
10	H	-0.418
11	H	-0.418
12	H	-0.418
13	H	-0.418
14	H	-0.418
15	H	-0.418
16	H	-0.418

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	15.385	0.000	0.000
y	0.000	15.385	0.000
z	0.000	0.000	9.824

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C8H8 (cyclooctatetraene)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cyclooctatetraene)