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	hartrees
Energy at 0K	-307.484630
Energy at 298.15K	-307.489235
HF Energy	-306.395873
Nuclear repulsion energy	311.383924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3104	10.03
2	A₁	3231	3070	12.83
3	A₁	3216	3055	8.69
4	A₁	1694	1610	1.56
5	A₁	1531	1455	1.34
6	A₁	1512	1437	2.49
7	A₁	1440	1368	9.81
8	A₁	1183	1124	0.13
9	A₁	1124	1068	0.16
10	A₁	1061	1008	0.56
11	A₁	997	947	3.24
12	A₁	813	772	0.45
13	A₁	543	516	0.05
14	A₂	871	827	0.00
15	A₂	854	811	0.00
16	A₂	804	764	0.00
17	A₂	492	468	0.00
18	A₂	281	267	0.00
19	A₂	47	44	0.00
20	B₁	840	798	4.29
21	B₁	721	685	93.84
22	B₁	676	642	22.35
23	B₁	318	303	0.59
24	B₁	201	191	13.55
25	B₂	3237	3076	1.76
26	B₂	3223	3063	25.03
27	B₂	3203	3044	0.06
28	B₂	1642	1561	0.68
29	B₂	1462	1389	3.74
30	B₂	1299	1234	3.98
31	B₂	1246	1184	15.25
32	B₂	1108	1053	1.37
33	B₂	1042	990	1.59
34	B₂	862	819	0.50
35	B₂	647	615	1.40
36	B₂	415	394	3.49

Atom	y (Å)	z (Å)
C1	1.448	-0.624
C2	0.691	-1.849
C3	-0.691	-1.849
C4	-1.448	-0.624
C5	-0.680	2.049
C6	0.680	2.049
C7	0.718	0.529
C8	-0.718	0.529
H9	2.535	-0.654
H10	1.227	-2.793
H11	-1.227	-2.793
H12	-2.535	-0.654
H13	-1.451	2.812
H14	1.451	2.812

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4401	2.4646	2.8967	3.4174	2.7815	1.3652	2.4548	1.0867	2.1802	3.4443	3.9830	4.4961	3.4364
C2	1.4401		1.3810	2.4646	4.1320	3.8980	2.3784	2.7643	2.1975	1.0862	2.1376	3.4394	5.1294	4.7226
C3	2.4646	1.3810		1.4401	3.8980	4.1320	2.7643	2.3784	3.4394	2.1376	1.0862	2.1975	4.7226	5.1294
C4	2.8967	2.4646	1.4401		2.7815	3.4174	2.4548	1.3652	3.9830	3.4443	2.1802	1.0867	3.4364	4.4961
C5	3.4174	4.1320	3.8980	2.7815		1.3609	2.0655	1.5202	4.2003	5.2045	4.8731	3.2777	1.0844	2.2638
C6	2.7815	3.8980	4.1320	3.4174	1.3609		1.5202	2.0655	3.2777	4.8731	5.2045	4.2003	2.2638	1.0844
C7	1.3652	2.3784	2.7643	2.4548	2.0655	1.5202		1.4369	2.1675	3.3613	3.8504	3.4616	3.1492	2.3974
C8	2.4548	2.7643	2.3784	1.3652	1.5202	2.0655	1.4369		3.4616	3.8504	3.3613	2.1675	2.3974	3.1492
H9	1.0867	2.1975	3.4394	3.9830	4.2003	3.2777	2.1675	3.4616		2.5073	4.3276	5.0692	5.2818	3.6314
H10	2.1802	1.0862	2.1376	3.4443	5.2045	4.8731	3.3613	3.8504	2.5073		2.4544	4.3276	6.2123	5.6098
H11	3.4443	2.1376	1.0862	2.1802	4.8731	5.2045	3.8504	3.3613	4.3276	2.4544		2.5073	5.6098	6.2123
H12	3.9830	3.4394	2.1975	1.0867	3.2777	4.2003	3.4616	2.1675	5.0692	4.3276	2.5073		3.6314	5.2818
H13	4.4961	5.1294	4.7226	3.4364	1.0844	2.2638	3.1492	2.3974	5.2818	6.2123	5.6098	3.6314		2.9018
H14	3.4364	4.7226	5.1294	4.4961	2.2638	1.0844	2.3974	3.1492	3.6314	5.6098	6.2123	5.2818	2.9018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.751	C1	C2	H10	118.639
C1	C7	C6	149.114	C1	C7	N8	122.319
C2	C1	C7	115.930	C2	C1	H9	120.194
C2	C3	C4	121.751	C2	C3	H11	119.610
C3	C2	H10	119.610	C3	C4	N8	115.930
C3	C4	H12	120.194	C4	C3	H11	118.639
C4	N8	C5	149.114	C4	N8	C7	122.319
C5	C6	C7	91.433	C5	C6	H14	135.277
C5	N8	C7	88.567	C6	C5	N8	91.433
C6	C5	H13	135.277	C6	C7	N8	88.567
C7	C1	H9	123.876	C7	C6	H14	133.290
N8	C4	H12	123.876	N8	C5	H13	133.290

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)