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	hartrees
Energy at 0K	-306.444704
Energy at 298.15K	-306.450850
HF Energy	-306.444704
Nuclear repulsion energy	315.100060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3397	3079	8.29
2	A₁	3347	3034	16.56
3	A₁	3329	3018	13.21
4	A₁	1840	1668	3.66
5	A₁	1711	1551	2.92
6	A₁	1595	1446	11.64
7	A₁	1545	1401	10.83
8	A₁	1274	1155	0.00
9	A₁	1173	1063	1.25
10	A₁	1158	1050	0.11
11	A₁	992	899	6.56
12	A₁	873	792	0.45
13	A₁	584	529	0.54
14	A₂	1088	987	0.00
15	A₂	1058	959	0.00
16	A₂	988	895	0.00
17	A₂	851	772	0.00
18	A₂	636	577	0.00
19	A₂	326	296	0.00
20	B₁	1026	930	13.28
21	B₁	846	766	122.83
22	B₁	811	735	9.00
23	B₁	393	356	3.95
24	B₁	263	239	15.72
25	B₂	3366	3051	1.08
26	B₂	3339	3026	34.56
27	B₂	3315	3004	0.25
28	B₂	1809	1640	3.07
29	B₂	1572	1425	6.40
30	B₂	1421	1288	5.52
31	B₂	1374	1245	9.00
32	B₂	1163	1054	3.30
33	B₂	1130	1024	0.01
34	B₂	955	865	1.04
35	B₂	704	638	0.48
36	B₂	455	412	4.60

Atom	y (Å)	z (Å)
C1	1.428	-0.613
C2	0.677	-1.828
C3	-0.677	-1.828
C4	-1.428	-0.613
C5	-0.663	2.028
C6	0.663	2.028
C7	0.705	0.513
C8	-0.705	0.513
H9	2.500	-0.631
H10	1.201	-2.764
H11	-1.201	-2.764
H12	-2.500	-0.631
H13	-1.406	2.796
H14	1.406	2.796

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4289	2.4309	2.8567	3.3683	2.7488	1.3380	2.4115	1.0717	2.1630	3.3968	3.9283	4.4330	3.4087
C2	1.4289		1.3539	2.4309	4.0818	3.8555	2.3408	2.7179	2.1808	1.0722	2.0978	3.3948	5.0714	4.6811
C3	2.4309	1.3539		1.4289	3.8555	4.0818	2.7179	2.3408	3.3948	2.0978	1.0722	2.1808	4.6811	5.0714
C4	2.8567	2.4309	1.4289		2.7488	3.3683	2.4115	1.3380	3.9283	3.3968	2.1630	1.0717	3.4087	4.4330
C5	3.3683	4.0818	3.8555	2.7488		1.3266	2.0410	1.5155	4.1321	5.1409	4.8211	3.2314	1.0686	2.2072
C6	2.7488	3.8555	4.0818	3.3683	1.3266		1.5155	2.0410	3.2314	4.8211	5.1409	4.1321	2.2072	1.0686
C7	1.3380	2.3408	2.7179	2.4115	2.0410	1.5155		1.4090	2.1288	3.3136	3.7899	3.4024	3.1092	2.3886
C8	2.4115	2.7179	2.3408	1.3380	1.5155	2.0410	1.4090		3.4024	3.7899	3.3136	2.1288	2.3886	3.1092
H9	1.0717	2.1808	3.3948	3.9283	4.1321	3.2314	2.1288	3.4024		2.4971	4.2710	4.9998	5.1962	3.5975
H10	2.1630	1.0722	2.0978	3.3968	5.1409	4.8211	3.3136	3.7899	2.4971		2.4013	4.2710	6.1402	5.5633
H11	3.3968	2.0978	1.0722	2.1630	4.8211	5.1409	3.7899	3.3136	4.2710	2.4013		2.4971	5.5633	6.1402
H12	3.9283	3.3948	2.1808	1.0717	3.2314	4.1321	3.4024	2.1288	4.9998	4.2710	2.4971		3.5975	5.1962
H13	4.4330	5.0714	4.6811	3.4087	1.0686	2.2072	3.1092	2.3886	5.1962	6.1402	5.5633	3.5975		2.8116
H14	3.4087	4.6811	5.0714	4.4330	2.2072	1.0686	2.3886	3.1092	3.5975	5.5633	6.1402	5.1962	2.8116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.728	C1	C2	H10	119.032
C1	C7	C6	148.807	C1	C7	N8	122.752
C2	C1	C7	115.519	C2	C1	H9	120.739
C2	C3	C4	121.728	C2	C3	H11	119.240
C3	C2	H10	119.240	C3	C4	N8	115.519
C3	C4	H12	120.739	C4	C3	H11	119.032
C4	N8	C5	148.807	C4	N8	C7	122.752
C5	C6	C7	91.559	C5	C6	H14	134.017
C5	N8	C7	88.441	C6	C5	N8	91.559
C6	C5	H13	134.017	C6	C7	N8	88.441
C7	C1	H9	123.742	C7	C6	H14	134.424
N8	C4	H12	123.742	N8	C5	H13	134.424

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: HF/Def2TZVPP

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	-0.077
2	C	-0.081
3	C	-0.081
4	C	-0.077
5	C	-0.146
6	C	-0.146
7	C	-0.017
8	C	-0.017
9	H	0.090
10	H	0.089
11	H	0.089
12	H	0.090
13	H	0.141
14	H	0.141

<r²>	217.881
(<r²>)^1/2	14.761

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)