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	hartrees
Energy at 0K	-308.312228
Energy at 298.15K	-308.317918
HF Energy	-308.312228
Nuclear repulsion energy	312.386600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3137	7.93
2	A₁	3235	3100	11.38
3	A₁	3219	3085	8.99
4	A₁	1739	1667	3.31
5	A₁	1602	1535	0.84
6	A₁	1537	1473	2.77
7	A₁	1448	1387	10.77
8	A₁	1183	1134	0.03
9	A₁	1121	1074	0.08
10	A₁	1055	1011	1.02
11	A₁	998	956	5.27
12	A₁	829	795	0.53
13	A₁	550	527	0.18
14	A₂	985	943	0.00
15	A₂	932	893	0.00
16	A₂	887	850	0.00
17	A₂	788	755	0.00
18	A₂	589	564	0.00
19	A₂	297	284	0.00
20	B₁	928	889	6.45
21	B₁	757	725	92.68
22	B₁	730	699	0.00
23	B₁	363	348	2.55
24	B₁	236	226	10.99
25	B₂	3241	3106	0.91
26	B₂	3227	3093	24.57
27	B₂	3206	3073	0.00
28	B₂	1689	1618	0.54
29	B₂	1465	1404	3.45
30	B₂	1297	1243	6.36
31	B₂	1248	1196	12.31
32	B₂	1103	1057	2.17
33	B₂	1052	1009	0.52
34	B₂	878	841	0.77
35	B₂	654	627	0.88
36	B₂	423	406	4.25

Atom	y (Å)	z (Å)
C1	1.442	-0.619
C2	0.685	-1.844
C3	-0.685	-1.844
C4	-1.442	-0.619
C5	-0.675	2.042
C6	0.675	2.042
C7	0.716	0.527
C8	-0.716	0.527
H9	2.532	-0.648
H10	1.226	-2.792
H11	-1.226	-2.792
H12	-2.532	-0.648
H13	-1.449	2.808
H14	1.449	2.808

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4400	2.4544	2.8831	3.3999	2.7689	1.3568	2.4430	1.0908	2.1832	3.4399	3.9736	4.4833	3.4272
C2	1.4400		1.3703	2.4544	4.1171	3.8860	2.3719	2.7545	2.2004	1.0905	2.1326	3.4323	5.1186	4.7148
C3	2.4544	1.3703		1.4400	3.8860	4.1171	2.7545	2.3719	3.4323	2.1326	1.0905	2.2004	4.7148	5.1186
C4	2.8831	2.4544	1.4400		2.7689	3.3999	2.4430	1.3568	3.9736	3.4399	2.1832	1.0908	3.4272	4.4833
C5	3.3999	4.1171	3.8860	2.7689		1.3501	2.0561	1.5148	4.1855	5.1934	4.8644	3.2683	1.0892	2.2580
C6	2.7689	3.8860	4.1171	3.3999	1.3501		1.5148	2.0561	3.2683	4.8644	5.1934	4.1855	2.2580	1.0892
C7	1.3568	2.3719	2.7545	2.4430	2.0561	1.5148		1.4316	2.1633	3.3578	3.8449	3.4539	3.1445	2.3957
C8	2.4430	2.7545	2.3719	1.3568	1.5148	2.0561	1.4316		3.4539	3.8449	3.3578	2.1633	2.3957	3.1445
H9	1.0908	2.2004	3.4323	3.9736	4.1855	3.2683	2.1633	3.4539		2.5103	4.3259	5.0639	5.2718	3.6219
H10	2.1832	1.0905	2.1326	3.4399	5.1934	4.8644	3.3578	3.8449	2.5103		2.4510	4.3259	6.2055	5.6041
H11	3.4399	2.1326	1.0905	2.1832	4.8644	5.1934	3.8449	3.3578	4.3259	2.4510		2.5103	5.6041	6.2055
H12	3.9736	3.4323	2.2004	1.0908	3.2683	4.1855	3.4539	2.1633	5.0639	4.3259	2.5103		3.6219	5.2718
H13	4.4833	5.1186	4.7148	3.4272	1.0892	2.2580	3.1445	2.3957	5.2718	6.2055	5.6041	3.6219		2.8977
H14	3.4272	4.7148	5.1186	4.4833	2.2580	1.0892	2.3957	3.1445	3.6219	5.6041	6.2055	5.2718	2.8977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.687	C1	C2	H10	118.609
C1	C7	C6	149.205	C1	C7	N8	122.337
C2	C1	C7	115.976	C2	C1	H9	120.166
C2	C3	C4	121.687	C2	C3	H11	119.704
C3	C2	H10	119.704	C3	C4	N8	115.976
C3	C4	H12	120.166	C4	C3	H11	118.609
C4	N8	C5	149.205	C4	N8	C7	122.337
C5	C6	C7	91.542	C5	C6	H14	135.269
C5	N8	C7	88.458	C6	C5	N8	91.542
C6	C5	H13	135.269	C6	C7	N8	88.458
C7	C1	H9	123.858	C7	C6	H14	133.189
N8	C4	H12	123.858	N8	C5	H13	133.189

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.110
2	C	-0.003
3	C	-0.003
4	C	-0.110
5	C	-0.021
6	C	-0.021
7	C	0.127
8	C	0.127
9	H	-0.001
10	H	0.004
11	H	0.004
12	H	-0.001
13	H	0.003
14	H	0.003

<r²>	220.473
(<r²>)^1/2	14.848

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)