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	hartrees
Energy at 0K	-306.356181
Energy at 298.15K	-306.362302
HF Energy	-306.356181
Nuclear repulsion energy	314.157075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3427	3099	8.18
2	A₁	3371	3048	14.83
3	A₁	3354	3033	15.44
4	A₁	1850	1672	1.36
5	A₁	1722	1557	5.34
6	A₁	1607	1453	11.97
7	A₁	1551	1403	10.84
8	A₁	1278	1156	0.10
9	A₁	1182	1069	0.51
10	A₁	1162	1051	0.22
11	A₁	1005	909	6.18
12	A₁	878	794	0.27
13	A₁	585	529	0.31
14	A₂	1100	995	0.00
15	A₂	1039	940	0.00
16	A₂	989	894	0.00
17	A₂	827	748	0.00
18	A₂	633	572	0.00
19	A₂	323	292	0.00
20	B₁	1030	931	13.93
21	B₁	841	761	164.59
22	B₁	807	730	0.34
23	B₁	391	354	3.54
24	B₁	258	233	17.15
25	B₂	3396	3071	0.69
26	B₂	3364	3042	34.14
27	B₂	3339	3019	0.49
28	B₂	1818	1644	3.54
29	B₂	1576	1425	5.72
30	B₂	1423	1287	5.87
31	B₂	1375	1243	7.80
32	B₂	1168	1056	3.65
33	B₂	1135	1026	0.00
34	B₂	956	865	1.13
35	B₂	705	637	0.37
36	B₂	457	413	5.26

Atom	y (Å)	z (Å)
C1	1.433	-0.611
C2	0.677	-1.839
C3	-0.677	-1.839
C4	-1.433	-0.611
C5	-0.665	2.033
C6	0.665	2.033
C7	0.711	0.519
C8	-0.711	0.519
H9	2.507	-0.635
H10	1.208	-2.773
H11	-1.208	-2.773
H12	-2.507	-0.635
H13	-1.421	2.792
H14	1.421	2.792

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4420	2.4419	2.8660	3.3751	2.7533	1.3409	2.4241	1.0742	2.1740	3.4129	3.9400	4.4413	3.4026
C2	1.4420		1.3550	2.4419	4.0983	3.8723	2.3587	2.7371	2.1901	1.0739	2.1038	3.4045	5.0843	4.6902
C3	2.4419	1.3550		1.4420	3.8723	4.0983	2.7371	2.3587	3.4045	2.1038	1.0739	2.1901	4.6902	5.0843
C4	2.8660	2.4419	1.4420		2.7533	3.3751	2.4241	1.3409	3.9400	3.4129	2.1740	1.0742	3.4026	4.4413
C5	3.3751	4.0983	3.8723	2.7533		1.3296	2.0459	1.5145	4.1448	5.1581	4.8368	3.2423	1.0714	2.2199
C6	2.7533	3.8723	4.0983	3.3751	1.3296		1.5145	2.0459	3.2423	4.8368	5.1581	4.1448	2.2199	1.0714
C7	1.3409	2.3587	2.7371	2.4241	2.0459	1.5145		1.4229	2.1346	3.3296	3.8109	3.4192	3.1165	2.3807
C8	2.4241	2.7371	2.3587	1.3409	1.5145	2.0459	1.4229		3.4192	3.8109	3.3296	2.1346	2.3807	3.1165
H9	1.0742	2.1901	3.4045	3.9400	4.1448	3.2423	2.1346	3.4192		2.5019	4.2859	5.0139	5.2129	3.5946
H10	2.1740	1.0739	2.1038	3.4129	5.1581	4.8368	3.3296	3.8109	2.5019		2.4152	4.2859	6.1546	5.5689
H11	3.4129	2.1038	1.0739	2.1740	4.8368	5.1581	3.8109	3.3296	4.2859	2.4152		2.5019	5.5689	6.1546
H12	3.9400	3.4045	2.1901	1.0742	3.2423	4.1448	3.4192	2.1346	5.0139	4.2859	2.5019		3.5946	5.2129
H13	4.4413	5.0843	4.6902	3.4026	1.0714	2.2199	3.1165	2.3807	5.2129	6.1546	5.5689	3.5946		2.8428
H14	3.4026	4.6902	5.0843	4.4413	2.2199	1.0714	2.3807	3.1165	3.5946	5.5689	6.1546	5.2129	2.8428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.596	C1	C2	H10	118.824
C1	C7	C6	149.210	C1	C7	N8	122.555
C2	C1	C7	115.849	C2	C1	H9	120.303
C2	C3	C4	121.596	C2	C3	H11	119.580
C3	C2	H10	119.580	C3	C4	N8	115.849
C3	C4	H12	120.303	C4	C3	H11	118.824
C4	N8	C5	149.210	C4	N8	C7	122.555
C5	C6	C7	91.765	C5	C6	H14	134.923
C5	N8	C7	88.235	C6	C5	N8	91.765
C6	C5	H13	134.923	C6	C7	N8	88.235
C7	C1	H9	123.847	C7	C6	H14	133.312
N8	C4	H12	123.847	N8	C5	H13	133.312

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: HF/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	-0.105
2	C	-0.175
3	C	-0.175
4	C	-0.105
5	C	-0.144
6	C	-0.144
7	C	-0.105
8	C	-0.105
9	H	0.174
10	H	0.163
11	H	0.163
12	H	0.174
13	H	0.191
14	H	0.191

<r²>	219.240
(<r²>)^1/2	14.807

All results from a given calculation for C8H6 (benzocyclobutadiene)

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

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)