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	hartrees
Energy at 0K	-305.360082
Energy at 298.15K	-305.365358
HF Energy	-304.604442
Nuclear repulsion energy	307.955301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3114	12.07
2	A₁	3175	3051	10.54
3	A₁	3156	3034	12.30
4	A₁	1665	1600	1.04
5	A₁	1493	1435	3.96
6	A₁	1446	1389	0.62
7	A₁	1419	1364	11.21
8	A₁	1235	1187	0.04
9	A₁	1084	1042	0.03
10	A₁	1043	1002	0.03
11	A₁	898	863	1.09
12	A₁	782	752	0.10
13	A₁	539	518	0.02
14	A₂	929	893	0.00
15	A₂	870	836	0.00
16	A₂	807	775	0.00
17	A₂	600	577	0.00
18	A₂	529	509	0.00
19	A₂	288	277	0.00
20	B₁	882	848	9.22
21	B₁	743	714	89.07
22	B₁	673	647	37.35
23	B₁	345	331	0.90
24	B₁	207	199	13.25
25	B₂	3209	3084	0.97
26	B₂	3168	3044	22.71
27	B₂	3141	3018	0.38
28	B₂	1641	1578	0.02
29	B₂	1469	1412	6.43
30	B₂	1336	1284	0.04
31	B₂	1261	1212	11.57
32	B₂	1080	1038	1.99
33	B₂	1051	1010	0.50
34	B₂	856	823	0.00
35	B₂	669	643	0.49
36	B₂	387	372	3.53

Atom	y (Å)	z (Å)
C1	1.460	-0.628
C2	0.691	-1.872
C3	-0.691	-1.872
C4	-1.460	-0.628
C5	-0.688	2.080
C6	0.688	2.080
C7	0.733	0.526
C8	-0.733	0.526
H9	2.550	-0.659
H10	1.233	-2.819
H11	-1.233	-2.819
H12	-2.550	-0.659
H13	-1.458	2.843
H14	1.458	2.843

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4621	2.4849	2.9192	3.4562	2.8161	1.3635	2.4780	1.0904	2.2029	3.4711	4.0093	4.5342	3.4707
C2	1.4621		1.3829	2.4849	4.1860	3.9523	2.3984	2.7893	2.2192	1.0908	2.1445	3.4607	5.1816	4.7767
C3	2.4849	1.3829		1.4621	3.9523	4.1860	2.7893	2.3984	3.4607	2.1445	1.0908	2.2192	4.7767	5.1816
C4	2.9192	2.4849	1.4621		2.8161	3.4562	2.4780	1.3635	4.0093	3.4711	2.2029	1.0904	3.4707	4.5342
C5	3.4562	4.1860	3.9523	2.8161		1.3752	2.1058	1.5549	4.2404	5.2622	4.9296	3.3119	1.0840	2.2772
C6	2.8161	3.9523	4.1860	3.4562	1.3752		1.5549	2.1058	3.3119	4.9296	5.2622	4.2404	2.2772	1.0840
C7	1.3635	2.3984	2.7893	2.4780	2.1058	1.5549		1.4665	2.1685	3.3822	3.8800	3.4900	3.1889	2.4275
C8	2.4780	2.7893	2.3984	1.3635	1.5549	2.1058	1.4665		3.4900	3.8800	3.3822	2.1685	2.4275	3.1889
H9	1.0904	2.2192	3.4607	4.0093	4.2404	3.3119	2.1685	3.4900		2.5303	4.3557	5.0991	5.3217	3.6675
H10	2.2029	1.0908	2.1445	3.4711	5.2622	4.9296	3.3822	3.8800	2.5303		2.4651	4.3557	6.2687	5.6663
H11	3.4711	2.1445	1.0908	2.2029	4.9296	5.2622	3.8800	3.3822	4.3557	2.4651		2.5303	5.6663	6.2687
H12	4.0093	3.4607	2.2192	1.0904	3.3119	4.2404	3.4900	2.1685	5.0991	4.3557	2.5303		3.6675	5.3217
H13	4.5342	5.1816	4.7767	3.4707	1.0840	2.2772	3.1889	2.4275	5.3217	6.2687	5.6663	3.6675		2.9163
H14	3.4707	4.7767	5.1816	4.5342	2.2772	1.0840	2.4275	3.1889	3.6675	5.6663	6.2687	5.3217	2.9163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.694	C1	C2	H10	118.567
C1	C7	C6	149.495	C1	C7	N8	122.188
C2	C1	C7	116.118	C2	C1	H9	120.082
C2	C3	C4	121.694	C2	C3	H11	119.739
C3	C2	H10	119.739	C3	C4	N8	116.118
C3	C4	H12	120.082	C4	C3	H11	118.567
C4	N8	C5	149.495	C4	N8	C7	122.188
C5	C6	C7	91.683	C5	C6	H14	135.303
C5	N8	C7	88.317	C6	C5	N8	91.683
C6	C5	H13	135.303	C6	C7	N8	88.317
C7	C1	H9	123.799	C7	C6	H14	133.014
N8	C4	H12	123.799	N8	C5	H13	133.014

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: QCISD/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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All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: QCISD/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)