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	hartrees
Energy at 0K	-307.449268
Energy at 298.15K
HF Energy	-306.354061
Nuclear repulsion energy	311.533228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3313	3133	11.18
2	A₁	3264	3086	15.67
3	A₁	3249	3071	11.94
4	A₁	1740	1645	0.55
5	A₁	1582	1496	5.05
6	A₁	1532	1448	4.16
7	A₁	1465	1385	7.54
8	A₁	1212	1146	0.00
9	A₁	1118	1057	0.14
10	A₁	1092	1032	0.32
11	A₁	976	923	3.62
12	A₁	829	784	0.17
13	A₁	549	519	0.18
14	A₂	903	854	0.00
15	A₂	864	817	0.00
16	A₂	809	765	0.00
17	A₂	491	464	0.00
18	A₂	286	270	0.00
19	A₂	233i	220i	0.00
20	B₁	862	815	8.62
21	B₁	737	697	110.41
22	B₁	688	650	29.38
23	B₁	315	298	0.04
24	B₁	177	167	13.52
25	B₂	3285	3106	1.85
26	B₂	3257	3079	32.29
27	B₂	3236	3059	0.09
28	B₂	1705	1612	0.40
29	B₂	1489	1407	3.24
30	B₂	1335	1262	3.66
31	B₂	1284	1214	9.45
32	B₂	1110	1050	2.06
33	B₂	1065	1007	0.64
34	B₂	887	839	0.54
35	B₂	661	625	0.71
36	B₂	425	401	3.82

Atom	y (Å)	z (Å)
C1	1.449	-0.619
C2	0.687	-1.852
C3	-0.687	-1.852
C4	-1.449	-0.619
C5	-0.679	2.048
C6	0.679	2.048
C7	0.721	0.528
C8	-0.721	0.528
H9	2.532	-0.647
H10	1.223	-2.793
H11	-1.223	-2.793
H12	-2.532	-0.647
H13	-1.445	2.810
H14	1.445	2.810

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4488	2.4666	2.8983	3.4126	2.7764	1.3591	2.4547	1.0832	2.1856	3.4443	3.9812	4.4873	3.4290
C2	1.4488		1.3749	2.4666	4.1325	3.9000	2.3802	2.7654	2.2029	1.0828	2.1294	3.4374	5.1262	4.7227
C3	2.4666	1.3749		1.4488	3.9000	4.1325	2.7654	2.3802	3.4374	2.1294	1.0828	2.2029	4.7227	5.1262
C4	2.8983	2.4666	1.4488		2.7764	3.4126	2.4547	1.3591	3.9812	3.4443	2.1856	1.0832	3.4290	4.4873
C5	3.4126	4.1325	3.9000	2.7764		1.3585	2.0665	1.5206	4.1927	5.2015	4.8717	3.2709	1.0802	2.2569
C6	2.7764	3.9000	4.1325	3.4126	1.3585		1.5206	2.0665	3.2709	4.8717	5.2015	4.1927	2.2569	1.0802
C7	1.3591	2.3802	2.7654	2.4547	2.0665	1.5206		1.4417	2.1593	3.3590	3.8481	3.4588	3.1460	2.3938
C8	2.4547	2.7654	2.3802	1.3591	1.5206	2.0665	1.4417		3.4588	3.8481	3.3590	2.1593	2.3938	3.1460
H9	1.0832	2.2029	3.4374	3.9812	4.1927	3.2709	2.1593	3.4588		2.5137	4.3244	5.0640	5.2698	3.6239
H10	2.1856	1.0828	2.1294	3.4443	5.2015	4.8717	3.3590	3.8481	2.5137		2.4451	4.3244	6.2056	5.6072
H11	3.4443	2.1294	1.0828	2.1856	4.8717	5.2015	3.8481	3.3590	4.3244	2.4451		2.5137	5.6072	6.2056
H12	3.9812	3.4374	2.2029	1.0832	3.2709	4.1927	3.4588	2.1593	5.0640	4.3244	2.5137		3.6239	5.2698
H13	4.4873	5.1262	4.7227	3.4290	1.0802	2.2569	3.1460	2.3938	5.2698	6.2056	5.6072	3.6239		2.8907
H14	3.4290	4.7227	5.1262	4.4873	2.2569	1.0802	2.3938	3.1460	3.6239	5.6072	6.2056	5.2698	2.8907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.716	C1	C2	H10	118.667
C1	C7	C6	149.165	C1	C7	N8	122.403
C2	C1	C7	115.881	C2	C1	H9	120.229
C2	C3	C4	121.716	C2	C3	H11	119.616
C3	C2	H10	119.616	C3	C4	N8	115.881
C3	C4	H12	120.229	C4	C3	H11	118.667
C4	N8	C5	149.165	C4	N8	C7	122.403
C5	C6	C7	91.567	C5	C6	H14	135.171
C5	N8	C7	88.433	C6	C5	N8	91.567
C6	C5	H13	135.171	C6	C7	N8	88.433
C7	C1	H9	123.889	C7	C6	H14	133.262
N8	C4	H12	123.889	N8	C5	H13	133.262

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)