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	hartrees
Energy at 0K	-308.268585
Energy at 298.15K	-308.274266
HF Energy	-308.268585
Nuclear repulsion energy	312.677687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	3139	9.93
2	A₁	3244	3089	13.40
3	A₁	3229	3075	10.90
4	A₁	1739	1656	1.24
5	A₁	1620	1542	3.38
6	A₁	1526	1453	4.65
7	A₁	1457	1388	10.51
8	A₁	1205	1147	0.00
9	A₁	1116	1063	0.11
10	A₁	1091	1039	0.87
11	A₁	989	942	6.76
12	A₁	831	792	0.54
13	A₁	553	526	0.17
14	A₂	989	942	0.00
15	A₂	942	897	0.00
16	A₂	888	846	0.00
17	A₂	775	738	0.00
18	A₂	587	559	0.00
19	A₂	297	283	0.00
20	B₁	929	885	8.33
21	B₁	759	723	141.17
22	B₁	729	694	0.06
23	B₁	364	347	3.19
24	B₁	230	219	14.45
25	B₂	3266	3110	1.44
26	B₂	3237	3082	30.13
27	B₂	3216	3063	0.08
28	B₂	1696	1615	0.86
29	B₂	1481	1410	3.43
30	B₂	1317	1254	8.39
31	B₂	1273	1212	8.57
32	B₂	1110	1057	3.17
33	B₂	1064	1013	0.74
34	B₂	884	842	0.60
35	B₂	658	627	0.66
36	B₂	428	408	4.48

Atom	y (Å)	z (Å)
C1	1.442	-0.622
C2	0.688	-1.840
C3	-0.688	-1.840
C4	-1.442	-0.622
C5	-0.674	2.043
C6	0.674	2.043
C7	0.710	0.521
C8	-0.710	0.521
H9	2.527	-0.643
H10	1.219	-2.787
H11	-1.219	-2.787
H12	-2.527	-0.643
H13	-1.428	2.818
H14	1.428	2.818

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4336	2.4540	2.8848	3.4022	2.7729	1.3576	2.4369	1.0850	2.1766	3.4311	3.9696	4.4801	3.4398
C2	1.4336		1.3751	2.4540	4.1146	3.8830	2.3620	2.7443	2.1953	1.0855	2.1288	3.4307	5.1164	4.7170
C3	2.4540	1.3751		1.4336	3.8830	4.1146	2.7443	2.3620	3.4307	2.1288	1.0855	2.1953	4.7170	5.1164
C4	2.8848	2.4540	1.4336		2.7729	3.4022	2.4369	1.3576	3.9696	3.4311	2.1766	1.0850	3.4398	4.4801
C5	3.4022	4.1146	3.8830	2.7729		1.3470	2.0561	1.5216	4.1778	5.1871	4.8601	3.2628	1.0820	2.2401
C6	2.7729	3.8830	4.1146	3.4022	1.3470		1.5216	2.0561	3.2628	4.8601	5.1871	4.1778	2.2401	1.0820
C7	1.3576	2.3620	2.7443	2.4369	2.0561	1.5216		1.4197	2.1581	3.3472	3.8296	3.4399	3.1377	2.4064
C8	2.4369	2.7443	2.3620	1.3576	1.5216	2.0561	1.4197		3.4399	3.8296	3.3472	2.1581	2.4064	3.1377
H9	1.0850	2.1953	3.4307	3.9696	4.1778	3.2628	2.1581	3.4399		2.5117	4.3167	5.0544	5.2554	3.6310
H10	2.1766	1.0855	2.1288	3.4311	5.1871	4.8601	3.3472	3.8296	2.5117		2.4386	4.3167	6.1987	5.6088
H11	3.4311	2.1288	1.0855	2.1766	4.8601	5.1871	3.8296	3.3472	4.3167	2.4386		2.5117	5.6088	6.1987
H12	3.9696	3.4307	2.1953	1.0850	3.2628	4.1778	3.4399	2.1581	5.0544	4.3167	2.5117		3.6310	5.2554
H13	4.4801	5.1164	4.7170	3.4398	1.0820	2.2401	3.1377	2.4064	5.2554	6.1987	5.6088	3.6310		2.8561
H14	3.4398	4.7170	5.1164	4.4801	2.2401	1.0820	2.4064	3.1377	3.6310	5.6088	6.1987	5.2554	2.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.771	C1	C2	H10	118.898
C1	C7	C6	148.713	C1	C7	N8	122.655
C2	C1	C7	115.575	C2	C1	H9	120.668
C2	C3	C4	121.771	C2	C3	H11	119.331
C3	C2	H10	119.331	C3	C4	N8	115.575
C3	C4	H12	120.668	C4	C3	H11	118.898
C4	N8	C5	148.713	C4	N8	C7	122.655
C5	C6	C7	91.368	C5	C6	H14	134.212
C5	N8	C7	88.632	C6	C5	N8	91.368
C6	C5	H13	134.212	C6	C7	N8	88.632
C7	C1	H9	123.758	C7	C6	H14	134.420
N8	C4	H12	123.758	N8	C5	H13	134.420

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: wB97X-D/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	-0.103
2	C	-0.103
3	C	-0.103
4	C	-0.103
5	C	-0.164
6	C	-0.164
7	C	-0.113
8	C	-0.113
9	H	0.160
10	H	0.151
11	H	0.151
12	H	0.160
13	H	0.173
14	H	0.173

<r²>	220.507
(<r²>)^1/2	14.849

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)