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	hartrees
Energy at 0K	-307.765505
Energy at 298.15K	-307.758717
HF Energy	-306.335694
Nuclear repulsion energy	314.407358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3445	3246	14.46
2	A₁	3385	3190	20.60
3	A₁	3368	3173	20.67
4	A₁	1865	1758	4.45
5	A₁	1740	1640	1.11
6	A₁	1616	1522	7.76
7	A₁	1562	1471	13.42
8	A₁	1288	1214	0.00
9	A₁	1186	1118	1.02
10	A₁	1169	1101	0.06
11	A₁	1007	949	4.62
12	A₁	881	830	0.53
13	A₁	587	553	0.26
14	A₂	1095	1032	0.00
15	A₂	1049	988	0.00
16	A₂	993	935	0.00
17	A₂	848	799	0.00
18	A₂	635	599	0.00
19	A₂	326	307	0.00
20	B₁	1025	966	12.53
21	B₁	849	800	119.32
22	B₁	816	769	1.22
23	B₁	394	371	2.00
24	B₁	265	250	11.57
25	B₂	3414	3217	2.04
26	B₂	3379	3183	44.32
27	B₂	3352	3158	0.82
28	B₂	1833	1727	2.39
29	B₂	1588	1496	6.44
30	B₂	1432	1349	4.33
31	B₂	1381	1301	8.87
32	B₂	1171	1104	2.93
33	B₂	1138	1072	0.28
34	B₂	957	902	0.94
35	B₂	706	665	0.35
36	B₂	458	432	4.68

Atom	y (Å)	z (Å)
C1	1.444	-0.622
C2	0.689	-1.842
C3	-0.689	-1.842
C4	-1.444	-0.622
C5	-0.678	2.041
C6	0.678	2.041
C7	0.716	0.528
C8	-0.716	0.528
H9	2.531	-0.652
H10	1.226	-2.786
H11	-1.226	-2.786
H12	-2.531	-0.652
H13	-1.448	2.806
H14	1.448	2.806

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4356	2.4574	2.8886	3.4049	2.7708	1.3607	2.4468	1.0875	2.1760	3.4377	3.9758	4.4845	3.4275
C2	1.4356		1.3772	2.4574	4.1166	3.8832	2.3699	2.7547	2.1939	1.0866	2.1348	3.4329	5.1154	4.7096
C3	2.4574	1.3772		1.4356	3.8832	4.1166	2.7547	2.3699	3.4329	2.1348	1.0866	2.1939	4.7096	5.1154
C4	2.8886	2.4574	1.4356		2.7708	3.4049	2.4468	1.3607	3.9758	3.4377	2.1760	1.0875	3.4275	4.4845
C5	3.4049	4.1166	3.8832	2.7708		1.3556	2.0573	1.5139	4.1893	5.1895	4.8587	3.2691	1.0851	2.2587
C6	2.7708	3.8832	4.1166	3.4049	1.3556		1.5139	2.0573	3.2691	4.8587	5.1895	4.1893	2.2587	1.0851
C7	1.3607	2.3699	2.7547	2.4468	2.0573	1.5139		1.4315	2.1650	3.3533	3.8412	3.4547	3.1417	2.3929
C8	2.4468	2.7547	2.3699	1.3607	1.5139	2.0573	1.4315		3.4547	3.8412	3.3533	2.1650	2.3929	3.1417
H9	1.0875	2.1939	3.4329	3.9758	4.1893	3.2691	2.1650	3.4547		2.5024	4.3215	5.0627	5.2713	3.6235
H10	2.1760	1.0866	2.1348	3.4377	5.1895	4.8587	3.3533	3.8412	2.5024		2.4519	4.3215	6.1987	5.5969
H11	3.4377	2.1348	1.0866	2.1760	4.8587	5.1895	3.8412	3.3533	4.3215	2.4519		2.5024	5.5969	6.1987
H12	3.9758	3.4329	2.1939	1.0875	3.2691	4.1893	3.4547	2.1650	5.0627	4.3215	2.5024		3.6235	5.2713
H13	4.4845	5.1154	4.7096	3.4275	1.0851	2.2587	3.1417	2.3929	5.2713	6.1987	5.5969	3.6235		2.8950
H14	3.4275	4.7096	5.1154	4.4845	2.2587	1.0851	2.3929	3.1417	3.6235	5.5969	6.1987	5.2713	2.8950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.594	C1	C2	H10	118.783
C1	C7	C6	149.284	C1	C7	N8	122.529
C2	C1	C7	115.878	C2	C1	H9	120.281
C2	C3	C4	121.594	C2	C3	H11	119.624
C3	C2	H10	119.624	C3	C4	N8	115.878
C3	C4	H12	120.281	C4	C3	H11	118.783
C4	N8	C5	149.284	C4	N8	C7	122.529
C5	C6	C7	91.813	C5	C6	H14	134.948
C5	N8	C7	88.187	C6	C5	N8	91.813
C6	C5	H13	134.948	C6	C7	N8	88.187
C7	C1	H9	123.841	C7	C6	H14	133.239
N8	C4	H12	123.841	N8	C5	H13	133.239

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: G2

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: G2

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)