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	hartrees
Energy at 0K	-306.579229
Energy at 298.15K	-306.584968
HF Energy	-306.579229
Nuclear repulsion energy	311.521770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3321	3154	7.68
2	A₁	3250	3086	5.98
3	A₁	3233	3070	10.24
4	A₁	1715	1629	2.46
5	A₁	1566	1487	0.60
6	A₁	1501	1425	0.14
7	A₁	1458	1384	17.97
8	A₁	1241	1178	0.00
9	A₁	1099	1043	0.50
10	A₁	1085	1030	0.20
11	A₁	982	932	2.83
12	A₁	811	770	0.24
13	A₁	558	530	0.04
14	A₂	1018	966	0.00
15	A₂	957	909	0.00
16	A₂	915	869	0.00
17	A₂	798	758	0.00
18	A₂	600	570	0.00
19	A₂	305	289	0.00
20	B₁	957	909	11.37
21	B₁	776	737	151.38
22	B₁	744	707	0.65
23	B₁	378	359	4.68
24	B₁	235	223	16.30
25	B₂	3287	3121	0.03
26	B₂	3244	3080	15.31
27	B₂	3218	3056	0.32
28	B₂	1671	1587	0.13
29	B₂	1491	1416	8.27
30	B₂	1344	1276	0.69
31	B₂	1272	1208	15.01
32	B₂	1116	1060	2.20
33	B₂	1078	1023	1.47
34	B₂	881	836	0.05
35	B₂	679	645	0.47
36	B₂	409	389	4.87

Atom	y (Å)	z (Å)
C1	1.443	-0.623
C2	0.685	-1.850
C3	-0.685	-1.850
C4	-1.443	-0.623
C5	-0.678	2.056
C6	0.678	2.056
C7	0.721	0.521
C8	-0.721	0.521
H9	2.525	-0.652
H10	1.223	-2.791
H11	-1.223	-2.791
H12	-2.525	-0.652
H13	-1.443	2.814
H14	1.443	2.814

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4425	2.4561	2.8851	3.4167	2.7863	1.3524	2.4479	1.0826	2.1789	3.4354	3.9674	4.4874	3.4363
C2	1.4425		1.3697	2.4561	4.1375	3.9067	2.3718	2.7572	2.1955	1.0832	2.1266	3.4259	5.1263	4.7250
C3	2.4561	1.3697		1.4425	3.9067	4.1375	2.7572	2.3718	3.4259	2.1266	1.0832	2.1955	4.7250	5.1263
C4	2.8851	2.4561	1.4425		2.7863	3.4167	2.4479	1.3524	3.9674	3.4354	2.1789	1.0826	3.4363	4.4874
C5	3.4167	4.1375	3.9067	2.7863		1.3555	2.0771	1.5357	4.1944	5.2062	4.8775	3.2784	1.0767	2.2522
C6	2.7863	3.9067	4.1375	3.4167	1.3555		1.5357	2.0771	3.2784	4.8775	5.2062	4.1944	2.2522	1.0767
C7	1.3524	2.3718	2.7572	2.4479	2.0771	1.5357		1.4430	2.1515	3.3496	3.8403	3.4518	3.1529	2.4031
C8	2.4479	2.7572	2.3718	1.3524	1.5357	2.0771	1.4430		3.4518	3.8403	3.3496	2.1515	2.4031	3.1529
H9	1.0826	2.1955	3.4259	3.9674	4.1944	3.2784	2.1515	3.4518		2.5036	4.3145	5.0495	5.2685	3.6305
H10	2.1789	1.0832	2.1266	3.4354	5.2062	4.8775	3.3496	3.8403	2.5036		2.4451	4.3145	6.2058	5.6084
H11	3.4354	2.1266	1.0832	2.1789	4.8775	5.2062	3.8403	3.3496	4.3145	2.4451		2.5036	5.6084	6.2058
H12	3.9674	3.4259	2.1955	1.0826	3.2784	4.1944	3.4518	2.1515	5.0495	4.3145	2.5036		3.6305	5.2685
H13	4.4874	5.1263	4.7250	3.4363	1.0767	2.2522	3.1529	2.4031	5.2685	6.2058	5.6084	3.6305		2.8867
H14	3.4363	4.7250	5.1263	4.4874	2.2522	1.0767	2.4031	3.1529	3.6305	5.6084	6.2058	5.2685	2.8867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.688	C1	C2	H10	118.551
C1	C7	C6	149.410	C1	C7	N8	122.221
C2	C1	C7	116.091	C2	C1	H9	120.131
C2	C3	C4	121.688	C2	C3	H11	119.762
C3	C2	H10	119.762	C3	C4	N8	116.091
C3	C4	H12	120.131	C4	C3	H11	118.551
C4	N8	C5	149.410	C4	N8	C7	122.221
C5	C6	C7	91.632	C5	C6	H14	135.323
C5	N8	C7	88.368	C6	C5	N8	91.632
C6	C5	H13	135.323	C6	C7	N8	88.368
C7	C1	H9	123.778	C7	C6	H14	133.045
N8	C4	H12	123.778	N8	C5	H13	133.045

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: mPW1PW91/3-21G*

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	-0.302
2	C	-0.216
3	C	-0.216
4	C	-0.302
5	C	-0.164
6	C	-0.164
7	C	0.019
8	C	0.019
9	H	0.221
10	H	0.221
11	H	0.221
12	H	0.221
13	H	0.221
14	H	0.221

<r²>	221.702
(<r²>)^1/2	14.890

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)