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	hartrees
Energy at 0K	-307.229538
Energy at 298.15K	-307.235346
HF Energy	-306.388166
Nuclear repulsion energy	313.963954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3371	3132	10.64
2	A₁	3324	3088	16.33
3	A₁	3307	3072	14.14
4	A₁	1812	1683	3.86
5	A₁	1673	1555	0.99
6	A₁	1581	1469	5.24
7	A₁	1513	1405	14.23
8	A₁	1247	1158	0.00
9	A₁	1154	1072	0.16
10	A₁	1125	1045	0.37
11	A₁	1001	930	5.01
12	A₁	861	800	0.56
13	A₁	571	531	0.20
14	A₂	974	905	0.00
15	A₂	940	874	0.00
16	A₂	908	844	0.00
17	A₂	698	649	0.00
18	A₂	581	540	0.00
19	A₂	306	284	0.00
20	B₁	937	871	12.16
21	B₁	792	736	130.31
22	B₁	757	703	3.73
23	B₁	367	341	2.62
24	B₁	249	231	15.95
25	B₂	3339	3103	1.77
26	B₂	3316	3081	34.13
27	B₂	3292	3059	0.20
28	B₂	1777	1651	0.64
29	B₂	1536	1427	5.98
30	B₂	1376	1279	5.75
31	B₂	1323	1230	11.82
32	B₂	1145	1064	2.30
33	B₂	1103	1024	0.44
34	B₂	923	858	1.03
35	B₂	684	636	0.77
36	B₂	443	411	4.44

Atom	y (Å)	z (Å)
C1	1.434	-0.613
C2	0.679	-1.838
C3	-0.679	-1.838
C4	-1.434	-0.613
C5	-0.668	2.034
C6	0.668	2.034
C7	0.713	0.520
C8	-0.713	0.520
H9	2.511	-0.640
H10	1.211	-2.775
H11	-1.211	-2.775
H12	-2.511	-0.640
H13	-1.429	2.794
H14	1.429	2.794

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4387	2.4418	2.8677	3.3801	2.7559	1.3436	2.4275	1.0778	2.1730	3.4155	3.9452	4.4500	3.4072
C2	1.4387		1.3574	2.4418	4.0993	3.8719	2.3586	2.7382	2.1894	1.0775	2.1090	3.4075	5.0886	4.6921
C3	2.4418	1.3574		1.4387	3.8719	4.0993	2.7382	2.3586	3.4075	2.1090	1.0775	2.1894	4.6921	5.0886
C4	2.8677	2.4418	1.4387		2.7559	3.3801	2.4275	1.3436	3.9452	3.4155	2.1730	1.0778	3.4072	4.4500
C5	3.3801	4.0993	3.8719	2.7559		1.3356	2.0486	1.5143	4.1541	5.1627	4.8394	3.2478	1.0753	2.2299
C6	2.7559	3.8719	4.0993	3.3801	1.3356		1.5143	2.0486	3.2478	4.8394	5.1627	4.1541	2.2299	1.0753
C7	1.3436	2.3586	2.7382	2.4275	2.0486	1.5143		1.4254	2.1404	3.3327	3.8155	3.4264	3.1232	2.3835
C8	2.4275	2.7382	2.3586	1.3436	1.5143	2.0486	1.4254		3.4264	3.8155	3.3327	2.1404	2.3835	3.1232
H9	1.0778	2.1894	3.4075	3.9452	4.1541	3.2478	2.1404	3.4264		2.4999	4.2909	5.0226	5.2263	3.6004
H10	2.1730	1.0775	2.1090	3.4155	5.1627	4.8394	3.3327	3.8155	2.4999		2.4215	4.2909	6.1626	5.5730
H11	3.4155	2.1090	1.0775	2.1730	4.8394	5.1627	3.8155	3.3327	4.2909	2.4215		2.4999	5.5730	6.1626
H12	3.9452	3.4075	2.1894	1.0778	3.2478	4.1541	3.4264	2.1404	5.0226	4.2909	2.4999		3.6004	5.2263
H13	4.4500	5.0886	4.6921	3.4072	1.0753	2.2299	3.1232	2.3835	5.2263	6.1626	5.5730	3.6004		2.8573
H14	3.4072	4.6921	5.0886	4.4500	2.2299	1.0753	2.3835	3.1232	3.6004	5.5730	6.1626	5.2263	2.8573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.660	C1	C2	H10	118.751
C1	C7	C6	149.242	C1	C7	N8	122.459
C2	C1	C7	115.882	C2	C1	H9	120.248
C2	C3	C4	121.660	C2	C3	H11	119.589
C3	C2	H10	119.589	C3	C4	N8	115.882
C3	C4	H12	120.248	C4	C3	H11	118.751
C4	N8	C5	149.242	C4	N8	C7	122.459
C5	C6	C7	91.701	C5	C6	H14	135.037
C5	N8	C7	88.299	C6	C5	N8	91.701
C6	C5	H13	135.037	C6	C7	N8	88.299
C7	C1	H9	123.870	C7	C6	H14	133.262
N8	C4	H12	123.870	N8	C5	H13	133.262

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: CID/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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All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: CID/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)