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	hartrees
Energy at 0K	-305.304939
Energy at 298.15K	-305.310092
HF Energy	-304.604855
Nuclear repulsion energy	308.326969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3131	10.91
2	A₁	3220	3073	11.24
3	A₁	3201	3056	8.01
4	A₁	1645	1570	1.50
5	A₁	1478	1411	4.96
6	A₁	1447	1381	0.49
7	A₁	1428	1363	11.02
8	A₁	1242	1186	0.02
9	A₁	1093	1043	0.06
10	A₁	1056	1008	0.02
11	A₁	948	905	1.47
12	A₁	782	746	0.21
13	A₁	543	518	0.01
14	A₂	909	867	0.00
15	A₂	863	824	0.00
16	A₂	787	751	0.00
17	A₂	578	552	0.00
18	A₂	429	409	0.00
19	A₂	287	274	0.00
20	B₁	867	827	6.36
21	B₁	738	705	88.92
22	B₁	650	620	51.15
23	B₁	346	330	0.45
24	B₁	184	176	12.56
25	B₂	3248	3100	1.49
26	B₂	3211	3065	20.70
27	B₂	3188	3043	0.01
28	B₂	1611	1538	0.94
29	B₂	1480	1413	5.72
30	B₂	1340	1279	0.04
31	B₂	1269	1211	15.21
32	B₂	1098	1048	1.53
33	B₂	1061	1013	1.92
34	B₂	842	803	0.04
35	B₂	671	641	0.90
36	B₂	383	365	3.44

Atom	y (Å)	z (Å)
C1	1.458	-0.631
C2	0.693	-1.869
C3	-0.693	-1.869
C4	-1.458	-0.631
C5	-0.688	2.079
C6	0.688	2.079
C7	0.731	0.526
C8	-0.731	0.526
H9	2.545	-0.662
H10	1.232	-2.813
H11	-1.232	-2.813
H12	-2.545	-0.662
H13	-1.455	2.841
H14	1.455	2.841

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4552	2.4819	2.9159	3.4558	2.8166	1.3663	2.4757	1.0873	2.1941	3.4640	4.0028	4.5315	3.4715
C2	1.4552		1.3862	2.4819	4.1817	3.9472	2.3951	2.7862	2.2102	1.0874	2.1444	3.4555	5.1762	4.7707
C3	2.4819	1.3862		1.4552	3.9472	4.1817	2.7862	2.3951	3.4555	2.1444	1.0874	2.2102	4.7707	5.1762
C4	2.9159	2.4819	1.4552		2.8166	3.4558	2.4757	1.3663	4.0028	3.4640	2.1941	1.0873	3.4715	4.5315
C5	3.4558	4.1817	3.9472	2.8166		1.3751	2.1028	1.5530	4.2377	5.2548	4.9218	3.3106	1.0815	2.2737
C6	2.8166	3.9472	4.1817	3.4558	1.3751		1.5530	2.1028	3.3106	4.9218	5.2548	4.2377	2.2737	1.0815
C7	1.3663	2.3951	2.7862	2.4757	2.1028	1.5530		1.4617	2.1684	3.3766	3.8734	3.4845	3.1835	2.4253
C8	2.4757	2.7862	2.3951	1.3663	1.5530	2.1028	1.4617		3.4845	3.8734	3.3766	2.1684	2.4253	3.1835
H9	1.0873	2.2102	3.4555	4.0028	4.2377	3.3106	2.1684	3.4845		2.5199	4.3465	5.0896	5.3165	3.6686
H10	2.1941	1.0874	2.1444	3.4640	5.2548	4.9218	3.3766	3.8734	2.5199		2.4643	4.3465	6.2598	5.6583
H11	3.4640	2.1444	1.0874	2.1941	4.9218	5.2548	3.8734	3.3766	4.3465	2.4643		2.5199	5.6583	6.2598
H12	4.0028	3.4555	2.2102	1.0873	3.3106	4.2377	3.4845	2.1684	5.0896	4.3465	2.5199		3.6686	5.3165
H13	4.5315	5.1762	4.7707	3.4715	1.0815	2.2737	3.1835	2.4253	5.3165	6.2598	5.6583	3.6686		2.9092
H14	3.4715	4.7707	5.1762	4.5315	2.2737	1.0815	2.4253	3.1835	3.6686	5.6583	6.2598	5.3165	2.9092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.706	C1	C2	H10	118.577
C1	C7	C6	149.448	C1	C7	N8	122.151
C2	C1	C7	116.143	C2	C1	H9	120.054
C2	C3	C4	121.706	C2	C3	H11	119.717
C3	C2	H10	119.717	C3	C4	N8	116.143
C3	C4	H12	120.054	C4	C3	H11	118.577
C4	N8	C5	149.448	C4	N8	C7	122.151
C5	C6	C7	91.599	C5	C6	H14	135.176
C5	N8	C7	88.401	C6	C5	N8	91.599
C6	C5	H13	135.176	C6	C7	N8	88.401
C7	C1	H9	123.803	C7	C6	H14	133.225
N8	C4	H12	123.803	N8	C5	H13	133.225

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)