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	hartrees
Energy at 0K	-306.638800
Energy at 298.15K	-306.644229
HF Energy	-306.638800
Nuclear repulsion energy	313.840127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3108	7.36
2	A₁	3124	3073	11.29
3	A₁	3107	3057	5.59
4	A₁	1701	1673	3.59
5	A₁	1555	1530	0.50
6	A₁	1520	1495	1.12
7	A₁	1414	1391	11.90
8	A₁	1154	1135	0.02
9	A₁	1101	1083	0.08
10	A₁	1024	1007	3.66
11	A₁	990	973	4.49
12	A₁	816	802	0.16
13	A₁	541	532	0.14
14	A₂	915	900	0.00
15	A₂	866	852	0.00
16	A₂	834	820	0.00
17	A₂	764	752	0.00
18	A₂	568	559	0.00
19	A₂	284	280	0.00
20	B₁	868	853	9.59
21	B₁	711	699	125.64
22	B₁	679	668	1.97
23	B₁	348	342	2.80
24	B₁	221	217	14.95
25	B₂	3129	3078	1.44
26	B₂	3114	3063	21.96
27	B₂	3098	3048	0.28
28	B₂	1643	1617	0.14
29	B₂	1428	1405	4.46
30	B₂	1262	1242	7.19
31	B₂	1209	1189	16.02
32	B₂	1081	1064	2.02
33	B₂	1032	1015	0.40
34	B₂	856	842	0.58
35	B₂	642	631	1.10
36	B₂	414	407	4.52

Atom	y (Å)	z (Å)
C1	1.433	-0.616
C2	0.682	-1.832
C3	-0.682	-1.832
C4	-1.433	-0.616
C5	-0.673	2.028
C6	0.673	2.028
C7	0.713	0.526
C8	-0.713	0.526
H9	2.528	-0.647
H10	1.225	-2.783
H11	-1.225	-2.783
H12	-2.528	-0.647
H13	-1.450	2.796
H14	1.450	2.796

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4294	2.4398	2.8662	3.3812	2.7517	1.3504	2.4311	1.0949	2.1765	3.4291	3.9608	4.4673	3.4123
C2	1.4294		1.3641	2.4398	4.0920	3.8609	2.3587	2.7402	2.1932	1.0945	2.1307	3.4214	5.0959	4.6917
C3	2.4398	1.3641		1.4294	3.8609	4.0920	2.7402	2.3587	3.4214	2.1307	1.0945	2.1932	4.6917	5.0959
C4	2.8662	2.4398	1.4294		2.7517	3.3812	2.4311	1.3504	3.9608	3.4291	2.1765	1.0949	3.4123	4.4673
C5	3.3812	4.0920	3.8609	2.7517		1.3469	2.0443	1.5029	4.1721	5.1723	4.8428	3.2554	1.0920	2.2581
C6	2.7517	3.8609	4.0920	3.3812	1.3469		1.5029	2.0443	3.2554	4.8428	5.1723	4.1721	2.2581	1.0920
C7	1.3504	2.3587	2.7402	2.4311	2.0443	1.5029		1.4258	2.1610	3.3483	3.8346	3.4464	3.1355	2.3866
C8	2.4311	2.7402	2.3587	1.3504	1.5029	2.0443	1.4258		3.4464	3.8346	3.3483	2.1610	2.3866	3.1355
H9	1.0949	2.1932	3.4214	3.9608	4.1721	3.2554	2.1610	3.4464		2.5014	4.3176	5.0551	5.2611	3.6078
H10	2.1765	1.0945	2.1307	3.4291	5.1723	4.8428	3.3483	3.8346	2.5014		2.4499	4.3176	6.1870	5.5833
H11	3.4291	2.1307	1.0945	2.1765	4.8428	5.1723	3.8346	3.3483	4.3176	2.4499		2.5014	5.5833	6.1870
H12	3.9608	3.4214	2.1932	1.0949	3.2554	4.1721	3.4464	2.1610	5.0551	4.3176	2.5014		3.6078	5.2611
H13	4.4673	5.0959	4.6917	3.4123	1.0920	2.2581	3.1355	2.3866	5.2611	6.1870	5.5833	3.6078		2.9005
H14	3.4123	4.6917	5.0959	4.4673	2.2581	1.0920	2.3866	3.1355	3.6078	5.5833	6.1870	5.2611	2.9005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.699	C1	C2	H10	118.563
C1	C7	C6	149.276	C1	C7	N8	122.229
C2	C1	C7	116.072	C2	C1	H9	120.074
C2	C3	C4	121.699	C2	C3	H11	119.738
C3	C2	H10	119.738	C3	C4	N8	116.072
C3	C4	H12	120.074	C4	C3	H11	118.563
C4	N8	C5	149.276	C4	N8	C7	122.229
C5	C6	C7	91.505	C5	C6	H14	135.349
C5	N8	C7	88.495	C6	C5	N8	91.505
C6	C5	H13	135.349	C6	C7	N8	88.495
C7	C1	H9	123.854	C7	C6	H14	133.146
N8	C4	H12	123.854	N8	C5	H13	133.146

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: LSDA/6-311G*

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	-0.232
2	C	-0.230
3	C	-0.230
4	C	-0.232
5	C	-0.224
6	C	-0.224
7	C	0.035
8	C	0.035
9	H	0.217
10	H	0.215
11	H	0.215
12	H	0.217
13	H	0.219
14	H	0.219

<r²>	218.807
(<r²>)^1/2	14.792

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)