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	hartrees
Energy at 0K	-308.379433
Energy at 298.15K	-308.385081
HF Energy	-308.379433
Nuclear repulsion energy	311.301109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3142	10.48
2	A₁	3198	3102	15.91
3	A₁	3181	3086	9.83
4	A₁	1707	1656	3.04
5	A₁	1575	1528	1.26
6	A₁	1506	1461	2.53
7	A₁	1433	1390	9.83
8	A₁	1177	1142	0.03
9	A₁	1099	1066	0.09
10	A₁	1045	1013	0.64
11	A₁	981	952	4.46
12	A₁	815	791	0.47
13	A₁	547	530	0.20
14	A₂	977	948	0.00
15	A₂	919	891	0.00
16	A₂	880	854	0.00
17	A₂	788	764	0.00
18	A₂	586	569	0.00
19	A₂	299	290	0.00
20	B₁	920	893	5.69
21	B₁	752	730	79.95
22	B₁	723	701	1.91
23	B₁	365	354	2.24
24	B₁	233	226	9.06
25	B₂	3209	3112	1.71
26	B₂	3189	3093	32.10
27	B₂	3169	3074	0.01
28	B₂	1658	1608	0.29
29	B₂	1453	1409	3.23
30	B₂	1290	1251	3.68
31	B₂	1239	1202	13.05
32	B₂	1089	1057	1.99
33	B₂	1043	1012	0.74
34	B₂	868	842	0.50
35	B₂	653	633	0.76
36	B₂	417	405	3.89

Atom	y (Å)	z (Å)
C1	1.446	-0.621
C2	0.688	-1.853
C3	-0.688	-1.853
C4	-1.446	-0.621
C5	-0.678	2.051
C6	0.678	2.051
C7	0.719	0.529
C8	-0.719	0.529
H9	2.538	-0.651
H10	1.230	-2.801
H11	-1.230	-2.801
H12	-2.538	-0.651
H13	-1.452	2.818
H14	1.452	2.818

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4460	2.4632	2.8917	3.4130	2.7803	1.3610	2.4519	1.0929	2.1905	3.4511	3.9842	4.4979	3.4397
C2	1.4460		1.3751	2.4632	4.1351	3.9033	2.3822	2.7664	2.2068	1.0925	2.1391	3.4425	5.1378	4.7331
C3	2.4632	1.3751		1.4460	3.9033	4.1351	2.7664	2.3822	3.4425	2.1391	1.0925	2.2068	4.7331	5.1378
C4	2.8917	2.4632	1.4460		2.7803	3.4130	2.4519	1.3610	3.9842	3.4511	2.1905	1.0929	3.4397	4.4979
C5	3.4130	4.1351	3.9033	2.7803		1.3551	2.0652	1.5218	4.1999	5.2132	4.8831	3.2802	1.0907	2.2640
C6	2.7803	3.9033	4.1351	3.4130	1.3551		1.5218	2.0652	3.2802	4.8831	5.2132	4.1999	2.2640	1.0907
C7	1.3610	2.3822	2.7664	2.4519	2.0652	1.5218		1.4384	2.1684	3.3695	3.8589	3.4647	3.1551	2.4035
C8	2.4519	2.7664	2.3822	1.3610	1.5218	2.0652	1.4384		3.4647	3.8589	3.3695	2.1684	2.4035	3.1551
H9	1.0929	2.2068	3.4425	3.9842	4.1999	3.2802	2.1684	3.4647		2.5173	4.3385	5.0766	5.2876	3.6350
H10	2.1905	1.0925	2.1391	3.4511	5.2132	4.8831	3.3695	3.8589	2.5173		2.4594	4.3385	6.2267	5.6239
H11	3.4511	2.1391	1.0925	2.1905	4.8831	5.2132	3.8589	3.3695	4.3385	2.4594		2.5173	5.6239	6.2267
H12	3.9842	3.4425	2.2068	1.0929	3.2802	4.1999	3.4647	2.1684	5.0766	4.3385	2.5173		3.6350	5.2876
H13	4.4979	5.1378	4.7331	3.4397	1.0907	2.2640	3.1551	2.4035	5.2876	6.2267	5.6239	3.6350		2.9046
H14	3.4397	4.7331	5.1378	4.4979	2.2640	1.0907	2.4035	3.1551	3.6350	5.6239	6.2267	5.2876	2.9046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.627	C1	C2	H10	118.623
C1	C7	C6	149.298	C1	C7	N8	122.269
C2	C1	C7	116.103	C2	C1	H9	120.091
C2	C3	C4	121.627	C2	C3	H11	119.750
C3	C2	H10	119.750	C3	C4	N8	116.103
C3	C4	H12	120.091	C4	C3	H11	118.623
C4	N8	C5	149.298	C4	N8	C7	122.269
C5	C6	C7	91.567	C5	C6	H14	135.264
C5	N8	C7	88.433	C6	C5	N8	91.567
C6	C5	H13	135.264	C6	C7	N8	88.433
C7	C1	H9	123.806	C7	C6	H14	133.169
N8	C4	H12	123.806	N8	C5	H13	133.169

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3LYPultrafine/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	-0.086
2	C	0.033
3	C	0.033
4	C	-0.086
5	C	-0.011
6	C	-0.011
7	C	0.155
8	C	0.155
9	H	-0.035
10	H	-0.030
11	H	-0.030
12	H	-0.035
13	H	-0.026
14	H	-0.026

<r²>	222.177
(<r²>)^1/2	14.906

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)