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	hartrees
Energy at 0K	-307.696210
Energy at 298.15K	-307.701916
HF Energy	-306.434145
Nuclear repulsion energy	312.986449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3063	7.15
2	A₁	3238	3024	9.86
3	A₁	3223	3009	10.67
4	A₁	1743	1628	2.14
5	A₁	1592	1487	2.06
6	A₁	1527	1425	3.93
7	A₁	1459	1362	8.95
8	A₁	1199	1120	0.07
9	A₁	1113	1039	0.18
10	A₁	1086	1014	0.14
11	A₁	972	908	3.84
12	A₁	829	774	0.50
13	A₁	549	513	0.23
14	A₂	972	907	0.00
15	A₂	924	863	0.00
16	A₂	893	834	0.00
17	A₂	747	697	0.00
18	A₂	582	543	0.00
19	A₂	299	279	0.00
20	B₁	926	865	8.71
21	B₁	767	716	103.83
22	B₁	734	685	3.00
23	B₁	358	335	2.48
24	B₁	239	223	12.70
25	B₂	3250	3035	1.24
26	B₂	3232	3017	22.65
27	B₂	3207	2995	0.07
28	B₂	1711	1598	0.01
29	B₂	1480	1382	4.05
30	B₂	1326	1238	4.29
31	B₂	1281	1196	12.12
32	B₂	1108	1034	2.29
33	B₂	1068	997	0.46
34	B₂	890	831	0.62
35	B₂	662	618	1.19
36	B₂	425	397	3.40

Atom	y (Å)	z (Å)
C1	1.440	-0.616
C2	0.682	-1.842
C3	-0.682	-1.842
C4	-1.440	-0.616
C5	-0.674	2.040
C6	0.674	2.040
C7	0.717	0.523
C8	-0.717	0.523
H9	2.521	-0.644
H10	1.215	-2.782
H11	-1.215	-2.782
H12	-2.521	-0.644
H13	-1.438	2.800
H14	1.438	2.800

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4410	2.4511	2.8806	3.3950	2.7647	1.3497	2.4395	1.0806	2.1771	3.4266	3.9610	4.4674	3.4165
C2	1.4410		1.3648	2.4511	4.1120	3.8819	2.3651	2.7478	2.1940	1.0805	2.1178	3.4196	5.1034	4.7031
C3	2.4511	1.3648		1.4410	3.8819	4.1120	2.7478	2.3651	3.4196	2.1178	1.0805	2.1940	4.7031	5.1034
C4	2.8806	2.4511	1.4410		2.7647	3.3950	2.4395	1.3497	3.9610	3.4266	2.1771	1.0806	3.4165	4.4674
C5	3.3950	4.1120	3.8819	2.7647		1.3477	2.0580	1.5176	4.1724	5.1787	4.8521	3.2580	1.0779	2.2446
C6	2.7647	3.8819	4.1120	3.3950	1.3477		1.5176	2.0580	3.2580	4.8521	5.1787	4.1724	2.2446	1.0779
C7	1.3497	2.3651	2.7478	2.4395	2.0580	1.5176		1.4336	2.1484	3.3422	3.8282	3.4413	3.1351	2.3886
C8	2.4395	2.7478	2.3651	1.3497	1.5176	2.0580	1.4336		3.4413	3.8282	3.3422	2.1484	2.3886	3.1351
H9	1.0806	2.1940	3.4196	3.9610	4.1724	3.2580	2.1484	3.4413		2.5046	4.3043	5.0411	5.2473	3.6103
H10	2.1771	1.0805	2.1178	3.4266	5.1787	4.8521	3.3422	3.8282	2.5046		2.4308	4.3043	6.1805	5.5863
H11	3.4266	2.1178	1.0805	2.1771	4.8521	5.1787	3.8282	3.3422	4.3043	2.4308		2.5046	5.5863	6.1805
H12	3.9610	3.4196	2.1940	1.0806	3.2580	4.1724	3.4413	2.1484	5.0411	4.3043	2.5046		3.6103	5.2473
H13	4.4674	5.1034	4.7031	3.4165	1.0779	2.2446	3.1351	2.3886	5.2473	6.1805	5.5863	3.6103		2.8763
H14	3.4165	4.7031	5.1034	4.4674	2.2446	1.0779	2.3886	3.1351	3.6103	5.5863	6.1805	5.2473	2.8763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.734	C1	C2	H10	118.708
C1	C7	C6	149.205	C1	C7	N8	122.416
C2	C1	C7	115.850	C2	C1	H9	120.262
C2	C3	C4	121.734	C2	C3	H11	119.557
C3	C2	H10	119.557	C3	C4	N8	115.850
C3	C4	H12	120.262	C4	C3	H11	118.708
C4	N8	C5	149.205	C4	N8	C7	122.416
C5	C6	C7	91.622	C5	C6	H14	135.157
C5	N8	C7	88.378	C6	C5	N8	91.622
C6	C5	H13	135.157	C6	C7	N8	88.378
C7	C1	H9	123.888	C7	C6	H14	133.221
N8	C4	H12	123.888	N8	C5	H13	133.221

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: CCD/cc-pVTZ

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: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)