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	hartrees
Energy at 0K	-308.011185
Energy at 298.15K	-308.016831
HF Energy	-308.011185
Nuclear repulsion energy	312.709284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3134	7.90
2	A₁	3235	3090	10.81
3	A₁	3220	3076	9.19
4	A₁	1733	1655	1.57
5	A₁	1600	1529	3.06
6	A₁	1533	1464	3.62
7	A₁	1455	1390	9.92
8	A₁	1191	1138	0.00
9	A₁	1126	1076	0.04
10	A₁	1073	1025	1.33
11	A₁	997	953	5.93
12	A₁	831	794	0.27
13	A₁	550	525	0.18
14	A₂	977	934	0.00
15	A₂	924	883	0.00
16	A₂	883	844	0.00
17	A₂	770	735	0.00
18	A₂	583	557	0.00
19	A₂	294	281	0.00
20	B₁	924	883	9.08
21	B₁	753	719	139.02
22	B₁	722	690	1.19
23	B₁	361	345	2.95
24	B₁	232	221	13.98
25	B₂	3250	3105	0.92
26	B₂	3228	3084	24.69
27	B₂	3208	3065	0.01
28	B₂	1682	1607	0.54
29	B₂	1469	1403	3.23
30	B₂	1310	1252	6.52
31	B₂	1260	1203	11.54
32	B₂	1107	1058	2.85
33	B₂	1058	1011	0.60
34	B₂	879	840	0.76
35	B₂	654	625	0.79
36	B₂	426	407	4.55

Atom	y (Å)	z (Å)
C1	1.441	-0.618
C2	0.685	-1.843
C3	-0.685	-1.843
C4	-1.441	-0.618
C5	-0.674	2.039
C6	0.674	2.039
C7	0.715	0.527
C8	-0.715	0.527
H9	2.527	-0.647
H10	1.224	-2.786
H11	-1.224	-2.786
H12	-2.527	-0.647
H13	-1.444	2.802
H14	1.444	2.802

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4396	2.4542	2.8824	3.3965	2.7656	1.3560	2.4417	1.0864	2.1793	3.4356	3.9685	4.4746	3.4204
C2	1.4396		1.3707	2.4542	4.1135	3.8823	2.3707	2.7533	2.1965	1.0860	2.1293	3.4282	5.1102	4.7071
C3	2.4542	1.3707		1.4396	3.8823	4.1135	2.7533	2.3707	3.4282	2.1293	1.0860	2.1965	4.7071	5.1102
C4	2.8824	2.4542	1.4396		2.7656	3.3965	2.4417	1.3560	3.9685	3.4356	2.1793	1.0864	3.4204	4.4746
C5	3.3965	4.1135	3.8823	2.7656		1.3488	2.0535	1.5124	4.1788	5.1854	4.8567	3.2627	1.0838	2.2515
C6	2.7656	3.8823	4.1135	3.3965	1.3488		1.5124	2.0535	3.2627	4.8567	5.1854	4.1788	2.2515	1.0838
C7	1.3560	2.3707	2.7533	2.4417	2.0535	1.5124		1.4305	2.1589	3.3525	3.8393	3.4483	3.1365	2.3889
C8	2.4417	2.7533	2.3707	1.3560	1.5124	2.0535	1.4305		3.4483	3.8393	3.3525	2.1589	2.3889	3.1365
H9	1.0864	2.1965	3.4282	3.9685	4.1788	3.2627	2.1589	3.4483		2.5058	4.3183	5.0544	5.2596	3.6150
H10	2.1793	1.0860	2.1293	3.4356	5.1854	4.8567	3.3525	3.8393	2.5058		2.4472	4.3183	6.1927	5.5932
H11	3.4356	2.1293	1.0860	2.1793	4.8567	5.1854	3.8393	3.3525	4.3183	2.4472		2.5058	5.5932	6.1927
H12	3.9685	3.4282	2.1965	1.0864	3.2627	4.1788	3.4483	2.1589	5.0544	4.3183	2.5058		3.6150	5.2596
H13	4.4746	5.1102	4.7071	3.4204	1.0838	2.2515	3.1365	2.3889	5.2596	6.1927	5.5932	3.6150		2.8876
H14	3.4204	4.7071	5.1102	4.4746	2.2515	1.0838	2.3889	3.1365	3.6150	5.5932	6.1927	5.2596	2.8876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.671	C1	C2	H10	118.620
C1	C7	C6	149.179	C1	C7	N8	122.368
C2	C1	C7	115.961	C2	C1	H9	120.170
C2	C3	C4	121.671	C2	C3	H11	119.709
C3	C2	H10	119.709	C3	C4	N8	115.961
C3	C4	H12	120.170	C4	C3	H11	118.620
C4	N8	C5	149.179	C4	N8	C7	122.368
C5	C6	C7	91.548	C5	C6	H14	135.229
C5	N8	C7	88.452	C6	C5	N8	91.548
C6	C5	H13	135.229	C6	C7	N8	88.452
C7	C1	H9	123.869	C7	C6	H14	133.223
N8	C4	H12	123.869	N8	C5	H13	133.223

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.156
2	C	-0.078
3	C	-0.078
4	C	-0.156
5	C	-0.175
6	C	-0.175
7	C	-0.087
8	C	-0.087
9	H	0.165
10	H	0.157
11	H	0.157
12	H	0.165
13	H	0.174
14	H	0.174

<r²>	220.473
(<r²>)^1/2	14.848

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)