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	hartrees
Energy at 0K	-307.434315
Energy at 298.15K	-307.439672
HF Energy	-306.344706
Nuclear repulsion energy	311.876210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3318	3123	13.15
2	A₁	3268	3076	16.82
3	A₁	3252	3061	14.33
4	A₁	1753	1650	1.52
5	A₁	1596	1503	2.12
6	A₁	1541	1450	2.27
7	A₁	1472	1386	8.89
8	A₁	1217	1146	0.05
9	A₁	1121	1055	0.34
10	A₁	1098	1034	0.08
11	A₁	979	921	2.58
12	A₁	833	784	0.30
13	A₁	551	519	0.15
14	A₂	919	865	0.00
15	A₂	878	827	0.00
16	A₂	824	776	0.00
17	A₂	538	507	0.00
18	A₂	490	462	0.00
19	A₂	286	269	0.00
20	B₁	873	822	6.96
21	B₁	749	706	76.32
22	B₁	704	663	21.65
23	B₁	333	314	0.31
24	B₁	226	212	9.33
25	B₂	3289	3096	2.09
26	B₂	3261	3070	33.82
27	B₂	3238	3048	0.20
28	B₂	1718	1617	0.23
29	B₂	1496	1408	3.90
30	B₂	1340	1262	3.16
31	B₂	1289	1213	9.76
32	B₂	1115	1049	1.30
33	B₂	1066	1004	0.99
34	B₂	889	837	0.46
35	B₂	662	624	0.68
36	B₂	427	402	3.36

Atom	y (Å)	z (Å)
C1	1.447	-0.619
C2	0.686	-1.849
C3	-0.686	-1.849
C4	-1.447	-0.619
C5	-0.678	2.046
C6	0.678	2.046
C7	0.720	0.527
C8	-0.720	0.527
H9	2.530	-0.647
H10	1.221	-2.790
H11	-1.221	-2.790
H12	-2.530	-0.647
H13	-1.443	2.807
H14	1.443	2.807

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4471	2.4628	2.8944	3.4084	2.7736	1.3568	2.4516	1.0828	2.1834	3.4403	3.9769	4.4827	3.4262
C2	1.4471		1.3721	2.4628	4.1273	3.8954	2.3766	2.7612	2.2012	1.0824	2.1266	3.4332	5.1207	4.7181
C3	2.4628	1.3721		1.4471	3.8954	4.1273	2.7612	2.3766	3.4332	2.1266	1.0824	2.2012	4.7181	5.1207
C4	2.8944	2.4628	1.4471		2.7736	3.4084	2.4516	1.3568	3.9769	3.4403	2.1834	1.0828	3.4262	4.4827
C5	3.4084	4.1273	3.8954	2.7736		1.3559	2.0646	1.5197	4.1880	5.1959	4.8668	3.2680	1.0797	2.2539
C6	2.7736	3.8954	4.1273	3.4084	1.3559		1.5197	2.0646	3.2680	4.8668	5.1959	4.1880	2.2539	1.0797
C7	1.3568	2.3766	2.7612	2.4516	2.0646	1.5197		1.4404	2.1567	3.3549	3.8435	3.4552	3.1437	2.3925
C8	2.4516	2.7612	2.3766	1.3568	1.5197	2.0646	1.4404		3.4552	3.8435	3.3549	2.1567	2.3925	3.1437
H9	1.0828	2.2012	3.4332	3.9769	4.1880	3.2680	2.1567	3.4552		2.5115	4.3200	5.0592	5.2647	3.6209
H10	2.1834	1.0824	2.1266	3.4403	5.1959	4.8668	3.3549	3.8435	2.5115		2.4421	4.3200	6.1996	5.6023
H11	3.4403	2.1266	1.0824	2.1834	4.8668	5.1959	3.8435	3.3549	4.3200	2.4421		2.5115	5.6023	6.1996
H12	3.9769	3.4332	2.2012	1.0828	3.2680	4.1880	3.4552	2.1567	5.0592	4.3200	2.5115		3.6209	5.2647
H13	4.4827	5.1207	4.7181	3.4262	1.0797	2.2539	3.1437	2.3925	5.2647	6.1996	5.6023	3.6209		2.8870
H14	3.4262	4.7181	5.1207	4.4827	2.2539	1.0797	2.3925	3.1437	3.6209	5.6023	6.1996	5.2647	2.8870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.736	C1	C2	H10	118.643
C1	C7	C6	149.196	C1	C7	N8	122.398
C2	C1	C7	115.866	C2	C1	H9	120.252
C2	C3	C4	121.736	C2	C3	H11	119.621
C3	C2	H10	119.621	C3	C4	N8	115.866
C3	C4	H12	120.252	C4	C3	H11	118.643
C4	N8	C5	149.196	C4	N8	C7	122.398
C5	C6	C7	91.594	C5	C6	H14	135.154
C5	N8	C7	88.406	C6	C5	N8	91.594
C6	C5	H13	135.154	C6	C7	N8	88.406
C7	C1	H9	123.882	C7	C6	H14	133.252
N8	C4	H12	123.882	N8	C5	H13	133.252

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: QCISD/6-31G**

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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All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)