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	hartrees
Energy at 0K	-308.212793
Energy at 298.15K	-308.218582
HF Energy	-308.212793
Nuclear repulsion energy	311.838858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3327	3150	13.91
2	A₁	3260	3086	12.41
3	A₁	3241	3068	17.01
4	A₁	1747	1653	1.79
5	A₁	1594	1509	1.01
6	A₁	1541	1459	1.43
7	A₁	1476	1397	14.78
8	A₁	1233	1168	0.00
9	A₁	1127	1067	0.02
10	A₁	1097	1038	1.04
11	A₁	1008	955	3.43
12	A₁	832	788	0.15
13	A₁	562	532	0.05
14	A₂	1014	960	0.00
15	A₂	952	902	0.00
16	A₂	914	866	0.00
17	A₂	788	746	0.00
18	A₂	595	564	0.00
19	A₂	305	289	0.00
20	B₁	958	907	10.90
21	B₁	782	740	139.08
22	B₁	747	708	3.23
23	B₁	380	360	3.51
24	B₁	240	227	12.65
25	B₂	3292	3116	0.79
26	B₂	3252	3079	31.93
27	B₂	3225	3053	0.48
28	B₂	1698	1607	0.36
29	B₂	1498	1418	5.62
30	B₂	1344	1272	2.10
31	B₂	1285	1216	13.29
32	B₂	1130	1070	1.83
33	B₂	1083	1025	1.14
34	B₂	889	842	0.34
35	B₂	675	639	0.58
36	B₂	426	403	4.57

Atom	y (Å)	z (Å)
C1	1.444	-0.622
C2	0.687	-1.849
C3	-0.687	-1.849
C4	-1.444	-0.622
C5	-0.678	2.050
C6	0.678	2.050
C7	0.719	0.526
C8	-0.719	0.526
H9	2.527	-0.652
H10	1.225	-2.790
H11	-1.225	-2.790
H12	-2.527	-0.652
H13	-1.443	2.810
H14	1.443	2.810

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4421	2.4589	2.8874	3.4111	2.7791	1.3573	2.4484	1.0833	2.1791	3.4384	3.9703	4.4843	3.4313
C2	1.4421		1.3737	2.4589	4.1308	3.8990	2.3754	2.7601	2.1948	1.0837	2.1307	3.4291	5.1228	4.7199
C3	2.4589	1.3737		1.4421	3.8990	4.1308	2.7601	2.3754	3.4291	2.1307	1.0837	2.1948	4.7199	5.1228
C4	2.8874	2.4589	1.4421		2.7791	3.4111	2.4484	1.3573	3.9703	3.4384	2.1791	1.0833	3.4313	4.4843
C5	3.4111	4.1308	3.8990	2.7791		1.3551	2.0670	1.5243	4.1912	5.2001	4.8704	3.2740	1.0789	2.2530
C6	2.7791	3.8990	4.1308	3.4111	1.3551		1.5243	2.0670	3.2740	4.8704	5.2001	4.1912	2.2530	1.0789
C7	1.3573	2.3754	2.7601	2.4484	2.0670	1.5243		1.4382	2.1575	3.3542	3.8437	3.4529	3.1451	2.3957
C8	2.4484	2.7601	2.3754	1.3573	1.5243	2.0670	1.4382		3.4529	3.8437	3.3542	2.1575	2.3957	3.1451
H9	1.0833	2.1948	3.4291	3.9703	4.1912	3.2740	2.1575	3.4529		2.5027	4.3178	5.0530	5.2673	3.6273
H10	2.1791	1.0837	2.1307	3.4384	5.2001	4.8704	3.3542	3.8437	2.5027		2.4500	4.3178	6.2027	5.6037
H11	3.4384	2.1307	1.0837	2.1791	4.8704	5.2001	3.8437	3.3542	4.3178	2.4500		2.5027	5.6037	6.2027
H12	3.9703	3.4291	2.1948	1.0833	3.2740	4.1912	3.4529	2.1575	5.0530	4.3178	2.5027		3.6273	5.2673
H13	4.4843	5.1228	4.7199	3.4313	1.0789	2.2530	3.1451	2.3957	5.2673	6.2027	5.6037	3.6273		2.8869
H14	3.4313	4.7199	5.1228	4.4843	2.2530	1.0789	2.3957	3.1451	3.6273	5.6037	6.2027	5.2673	2.8869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.655	C1	C2	H10	118.568
C1	C7	C6	149.297	C1	C7	N8	122.266
C2	C1	C7	116.079	C2	C1	H9	120.040
C2	C3	C4	121.655	C2	C3	H11	119.777
C3	C2	H10	119.777	C3	C4	N8	116.079
C3	C4	H12	120.040	C4	C3	H11	118.568
C4	N8	C5	149.297	C4	N8	C7	122.266
C5	C6	C7	91.563	C5	C6	H14	135.227
C5	N8	C7	88.437	C6	C5	N8	91.563
C6	C5	H13	135.227	C6	C7	N8	88.437
C7	C1	H9	123.882	C7	C6	H14	133.210
N8	C4	H12	123.882	N8	C5	H13	133.210

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: mPW1PW91/6-31G

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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Number	Element	Mulliken
1	C	-0.190
2	C	-0.178
3	C	-0.178
4	C	-0.190
5	C	-0.101
6	C	-0.101
7	C	-0.063
8	C	-0.063
9	H	0.175
10	H	0.162
11	H	0.162
12	H	0.175
13	H	0.196
14	H	0.196

<r²>	221.026
(<r²>)^1/2	14.867

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)