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	hartrees
Energy at 0K	-308.408275
Energy at 298.15K	-308.413850
HF Energy	-308.408275
Nuclear repulsion energy	311.727641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3132	15.00
2	A₁	3208	3088	18.49
3	A₁	3192	3072	12.37
4	A₁	1700	1636	1.17
5	A₁	1570	1511	4.60
6	A₁	1504	1448	3.12
7	A₁	1446	1391	7.27
8	A₁	1190	1145	0.00
9	A₁	1111	1069	0.04
10	A₁	1075	1035	0.78
11	A₁	983	946	5.07
12	A₁	816	785	0.19
13	A₁	543	522	0.20
14	A₂	967	931	0.00
15	A₂	911	877	0.00
16	A₂	874	841	0.00
17	A₂	759	730	0.00
18	A₂	576	554	0.00
19	A₂	291	280	0.00
20	B₁	915	881	7.98
21	B₁	747	719	133.77
22	B₁	718	692	1.20
23	B₁	356	342	2.70
24	B₁	228	219	13.18
25	B₂	3223	3102	3.41
26	B₂	3201	3081	40.85
27	B₂	3180	3061	0.01
28	B₂	1645	1583	0.37
29	B₂	1462	1407	2.79
30	B₂	1310	1261	4.28
31	B₂	1259	1212	11.25
32	B₂	1097	1056	2.65
33	B₂	1048	1009	0.99
34	B₂	870	837	0.54
35	B₂	647	622	0.80
36	B₂	419	403	4.37

Atom	y (Å)	z (Å)
C1	1.452	-0.621
C2	0.690	-1.849
C3	-0.690	-1.849
C4	-1.452	-0.621
C5	-0.678	2.047
C6	0.678	2.047
C7	0.717	0.526
C8	-0.717	0.526
H9	2.538	-0.649
H10	1.228	-2.793
H11	-1.228	-2.793
H12	-2.538	-0.649
H13	-1.438	2.820
H14	1.438	2.820

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4454	2.4685	2.9034	3.4137	2.7783	1.3624	2.4536	1.0866	2.1832	3.4494	3.9898	4.4932	3.4408
C2	1.4454		1.3791	2.4685	4.1293	3.8964	2.3757	2.7608	2.2036	1.0865	2.1373	3.4433	5.1308	4.7285
C3	2.4685	1.3791		1.4454	3.8964	4.1293	2.7608	2.3757	3.4433	2.1373	1.0865	2.2036	4.7285	5.1308
C4	2.9034	2.4685	1.4454		2.7783	3.4137	2.4536	1.3624	3.9898	3.4494	2.1832	1.0866	3.4408	4.4932
C5	3.4137	4.1293	3.8964	2.7783		1.3551	2.0635	1.5214	4.1966	5.2017	4.8712	3.2761	1.0840	2.2521
C6	2.7783	3.8964	4.1293	3.4137	1.3551		1.5214	2.0635	3.2761	4.8712	5.2017	4.1966	2.2521	1.0840
C7	1.3624	2.3757	2.7608	2.4536	2.0635	1.5214		1.4342	2.1675	3.3583	3.8472	3.4609	3.1470	2.4040
C8	2.4536	2.7608	2.3757	1.3624	1.5214	2.0635	1.4342		3.4609	3.8472	3.3583	2.1675	2.4040	3.1470
H9	1.0866	2.2036	3.4433	3.9898	4.1966	3.2761	2.1675	3.4609		2.5119	4.3333	5.0759	5.2766	3.6394
H10	2.1832	1.0865	2.1373	3.4494	5.2017	4.8712	3.3583	3.8472	2.5119		2.4564	4.3333	6.2136	5.6164
H11	3.4494	2.1373	1.0865	2.1832	4.8712	5.2017	3.8472	3.3583	4.3333	2.4564		2.5119	5.6164	6.2136
H12	3.9898	3.4433	2.2036	1.0866	3.2761	4.1966	3.4609	2.1675	5.0759	4.3333	2.5119		3.6394	5.2766
H13	4.4932	5.1308	4.7285	3.4408	1.0840	2.2521	3.1470	2.4040	5.2766	6.2136	5.6164	3.6394		2.8759
H14	3.4408	4.7285	5.1308	4.4932	2.2521	1.0840	2.4040	3.1470	3.6394	5.6164	6.2136	5.2766	2.8759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.823	C1	C2	H10	118.459
C1	C7	C6	148.863	C1	C7	N8	122.628
C2	C1	C7	115.549	C2	C1	H9	120.326
C2	C3	C4	121.823	C2	C3	H11	119.718
C3	C2	H10	119.718	C3	C4	N8	115.549
C3	C4	H12	120.326	C4	C3	H11	118.459
C4	N8	C5	148.863	C4	N8	C7	122.628
C5	C6	C7	91.491	C5	C6	H14	134.547
C5	N8	C7	88.509	C6	C5	N8	91.491
C6	C5	H13	134.547	C6	C7	N8	88.509
C7	C1	H9	124.125	C7	C6	H14	133.961
N8	C4	H12	124.125	N8	C5	H13	133.961

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: TPSSh/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	-0.163
2	C	-0.088
3	C	-0.088
4	C	-0.163
5	C	-0.164
6	C	-0.164
7	C	-0.049
8	C	-0.049
9	H	0.153
10	H	0.147
11	H	0.147
12	H	0.153
13	H	0.163
14	H	0.163

<r²>	221.741
(<r²>)^1/2	14.891

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)