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	hartrees
Energy at 0K	-307.438906
Energy at 298.15K	-307.444429
HF Energy	-306.356105
Nuclear repulsion energy	309.589140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3136	9.32
2	A₁	3229	3097	12.17
3	A₁	3212	3082	13.11
4	A₁	1733	1662	1.91
5	A₁	1568	1504	1.63
6	A₁	1526	1464	2.70
7	A₁	1439	1381	9.43
8	A₁	1184	1136	0.08
9	A₁	1101	1057	0.19
10	A₁	1059	1016	0.24
11	A₁	967	928	3.35
12	A₁	820	787	0.38
13	A₁	543	521	0.18
14	A₂	948	910	0.00
15	A₂	888	851	0.00
16	A₂	858	823	0.00
17	A₂	665	638	0.00
18	A₂	555	533	0.00
19	A₂	290	279	0.00
20	B₁	899	862	6.20
21	B₁	750	720	84.10
22	B₁	716	687	7.30
23	B₁	345	331	1.82
24	B₁	234	225	11.38
25	B₂	3239	3108	1.13
26	B₂	3222	3091	27.52
27	B₂	3197	3067	0.21
28	B₂	1698	1629	0.33
29	B₂	1464	1404	3.81
30	B₂	1303	1251	4.26
31	B₂	1255	1204	10.40
32	B₂	1092	1048	1.54
33	B₂	1044	1002	0.53
34	B₂	877	841	0.62
35	B₂	651	625	0.79
36	B₂	418	401	3.47

Atom	y (Å)	z (Å)
C1	1.457	-0.624
C2	0.691	-1.863
C3	-0.691	-1.863
C4	-1.457	-0.624
C5	-0.684	2.062
C6	0.684	2.062
C7	0.726	0.532
C8	-0.726	0.532
H9	2.553	-0.653
H10	1.233	-2.816
H11	-1.233	-2.816
H12	-2.553	-0.653
H13	-1.461	2.833
H14	1.461	2.833

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4574	2.4807	2.9149	3.4349	2.7947	1.3676	2.4700	1.0963	2.2041	3.4709	4.0110	4.5240	3.4563
C2	1.4574		1.3824	2.4807	4.1592	3.9253	2.3953	2.7828	2.2213	1.0962	2.1474	3.4632	5.1659	4.7588
C3	2.4807	1.3824		1.4574	3.9253	4.1592	2.7828	2.3953	3.4632	2.1474	1.0962	2.2213	4.7588	5.1659
C4	2.9149	2.4807	1.4574		2.7947	3.4349	2.4700	1.3676	4.0110	3.4709	2.2041	1.0963	3.4563	4.5240
C5	3.4349	4.1592	3.9253	2.7947		1.3681	2.0806	1.5308	4.2248	5.2414	4.9090	3.2958	1.0947	2.2798
C6	2.7947	3.9253	4.1592	3.4349	1.3681		1.5308	2.0806	3.2958	4.9090	5.2414	4.2248	2.2798	1.0947
C7	1.3676	2.3953	2.7828	2.4700	2.0806	1.5308		1.4514	2.1778	3.3862	3.8789	3.4864	3.1746	2.4158
C8	2.4700	2.7828	2.3953	1.3676	1.5308	2.0806	1.4514		3.4864	3.8789	3.3862	2.1778	2.4158	3.1746
H9	1.0963	2.2213	3.4632	4.0110	4.2248	3.2958	2.1778	3.4864		2.5348	4.3612	5.1068	5.3165	3.6522
H10	2.2041	1.0962	2.1474	3.4709	5.2414	4.9090	3.3862	3.8789	2.5348		2.4663	4.3612	6.2587	5.6536
H11	3.4709	2.1474	1.0962	2.2041	4.9090	5.2414	3.8789	3.3862	4.3612	2.4663		2.5348	5.6536	6.2587
H12	4.0110	3.4632	2.2213	1.0963	3.2958	4.2248	3.4864	2.1778	5.1068	4.3612	2.5348		3.6522	5.3165
H13	4.5240	5.1659	4.7588	3.4563	1.0947	2.2798	3.1746	2.4158	5.3165	6.2587	5.6536	3.6522		2.9229
H14	3.4563	4.7588	5.1659	4.5240	2.2798	1.0947	2.4158	3.1746	3.6522	5.6536	6.2587	5.3165	2.9229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.719	C1	C2	H10	118.654
C1	C7	C6	149.209	C1	C7	N8	122.350
C2	C1	C7	115.931	C2	C1	H9	120.211
C2	C3	C4	121.719	C2	C3	H11	119.627
C3	C2	H10	119.627	C3	C4	N8	115.931
C3	C4	H12	120.211	C4	C3	H11	118.654
C4	N8	C5	149.209	C4	N8	C7	122.350
C5	C6	C7	91.559	C5	C6	H14	135.244
C5	N8	C7	88.441	C6	C5	N8	91.559
C6	C5	H13	135.244	C6	C7	N8	88.441
C7	C1	H9	123.858	C7	C6	H14	133.197
N8	C4	H12	123.858	N8	C5	H13	133.197

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)