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	hartrees
Energy at 0K	-306.509114
Energy at 298.15K	-306.514863
HF Energy	-306.509114
Nuclear repulsion energy	312.082779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3327	3183	8.04
2	A₁	3256	3115	6.10
3	A₁	3239	3098	10.65
4	A₁	1718	1643	2.25
5	A₁	1571	1503	0.54
6	A₁	1501	1436	0.21
7	A₁	1457	1394	17.14
8	A₁	1239	1185	0.00
9	A₁	1099	1052	0.46
10	A₁	1086	1039	0.14
11	A₁	981	939	2.66
12	A₁	811	775	0.24
13	A₁	556	532	0.03
14	A₂	1020	976	0.00
15	A₂	963	921	0.00
16	A₂	917	877	0.00
17	A₂	796	762	0.00
18	A₂	598	572	0.00
19	A₂	303	290	0.00
20	B₁	958	917	10.62
21	B₁	779	746	146.66
22	B₁	749	716	0.02
23	B₁	376	360	4.79
24	B₁	236	226	15.62
25	B₂	3293	3150	0.05
26	B₂	3250	3109	15.80
27	B₂	3224	3084	0.32
28	B₂	1674	1601	0.14
29	B₂	1488	1424	7.87
30	B₂	1341	1283	0.73
31	B₂	1272	1217	14.77
32	B₂	1114	1066	2.06
33	B₂	1075	1029	1.67
34	B₂	877	839	0.04
35	B₂	673	644	0.49
36	B₂	403	385	4.67

Atom	y (Å)	z (Å)
C1	1.441	-0.621
C2	0.683	-1.846
C3	-0.683	-1.846
C4	-1.441	-0.621
C5	-0.676	2.052
C6	0.676	2.052
C7	0.720	0.520
C8	-0.720	0.520
H9	2.521	-0.651
H10	1.220	-2.785
H11	-1.220	-2.785
H12	-2.521	-0.651
H13	-1.441	2.808
H14	1.441	2.808

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4397	2.4518	2.8812	3.4099	2.7806	1.3497	2.4436	1.0810	2.1749	3.4294	3.9620	4.4793	3.4293
C2	1.4397		1.3670	2.4518	4.1283	3.8979	2.3661	2.7509	2.1922	1.0816	2.1226	3.4203	5.1158	4.7151
C3	2.4518	1.3670		1.4397	3.8979	4.1283	2.7509	2.3661	3.4203	2.1226	1.0816	2.1922	4.7151	5.1158
C4	2.8812	2.4518	1.4397		2.7806	3.4099	2.4436	1.3497	3.9620	3.4294	2.1749	1.0810	3.4293	4.4793
C5	3.4099	4.1283	3.8979	2.7806		1.3523	2.0729	1.5328	4.1867	5.1955	4.8676	3.2726	1.0753	2.2480
C6	2.7806	3.8979	4.1283	3.4099	1.3523		1.5328	2.0729	3.2726	4.8676	5.1955	4.1867	2.2480	1.0753
C7	1.3497	2.3661	2.7509	2.4436	2.0729	1.5328		1.4403	2.1481	3.3426	3.8324	3.4463	3.1473	2.3989
C8	2.4436	2.7509	2.3661	1.3497	1.5328	2.0729	1.4403		3.4463	3.8324	3.3426	2.1481	2.3989	3.1473
H9	1.0810	2.1922	3.4203	3.9620	4.1867	3.2726	2.1481	3.4463		2.4997	4.3073	5.0425	5.2595	3.6235
H10	2.1749	1.0816	2.1226	3.4294	5.1955	4.8676	3.3426	3.8324	2.4997		2.4401	4.3073	6.1938	5.5974
H11	3.4294	2.1226	1.0816	2.1749	4.8676	5.1955	3.8324	3.3426	4.3073	2.4401		2.4997	5.5974	6.1938
H12	3.9620	3.4203	2.1922	1.0810	3.2726	4.1867	3.4463	2.1481	5.0425	4.3073	2.4997		3.6235	5.2595
H13	4.4793	5.1158	4.7151	3.4293	1.0753	2.2480	3.1473	2.3989	5.2595	6.1938	5.5974	3.6235		2.8819
H14	3.4293	4.7151	5.1158	4.4793	2.2480	1.0753	2.3989	3.1473	3.6235	5.5974	6.1938	5.2595	2.8819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.728	C1	C2	H10	118.533
C1	C7	C6	149.381	C1	C7	N8	122.264
C2	C1	C7	116.008	C2	C1	H9	120.169
C2	C3	C4	121.728	C2	C3	H11	119.739
C3	C2	H10	119.739	C3	C4	N8	116.008
C3	C4	H12	120.169	C4	C3	H11	118.533
C4	N8	C5	149.381	C4	N8	C7	122.264
C5	C6	C7	91.645	C5	C6	H14	135.334
C5	N8	C7	88.355	C6	C5	N8	91.645
C6	C5	H13	135.334	C6	C7	N8	88.355
C7	C1	H9	123.822	C7	C6	H14	133.021
N8	C4	H12	123.822	N8	C5	H13	133.021

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B1B95/3-21G

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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Number	Element	Mulliken
1	C	-0.285
2	C	-0.210
3	C	-0.210
4	C	-0.285
5	C	-0.151
6	C	-0.151
7	C	0.007
8	C	0.007
9	H	0.213
10	H	0.213
11	H	0.213
12	H	0.213
13	H	0.213
14	H	0.213

<r²>	220.974
(<r²>)^1/2	14.865

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)