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	hartrees
Energy at 0K	-305.201334
Energy at 298.15K	-305.207075
HF Energy	-304.610277
Nuclear repulsion energy	311.189476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3369	3135	9.59
2	A₁	3299	3070	9.74
3	A₁	3280	3052	11.74
4	A₁	1759	1636	2.00
5	A₁	1618	1506	1.35
6	A₁	1519	1414	0.21
7	A₁	1494	1390	18.29
8	A₁	1283	1194	0.06
9	A₁	1138	1058	0.00
10	A₁	1103	1027	0.03
11	A₁	952	886	1.88
12	A₁	826	769	0.20
13	A₁	567	528	0.04
14	A₂	1013	943	0.00
15	A₂	939	873	0.00
16	A₂	915	851	0.00
17	A₂	691	643	0.00
18	A₂	591	550	0.00
19	A₂	308	287	0.00
20	B₁	961	894	11.17
21	B₁	797	741	118.71
22	B₁	745	693	28.11
23	B₁	373	347	2.07
24	B₁	231	215	15.39
25	B₂	3335	3103	0.27
26	B₂	3291	3062	19.97
27	B₂	3264	3037	0.31
28	B₂	1734	1613	0.01
29	B₂	1534	1427	7.97
30	B₂	1391	1294	0.21
31	B₂	1323	1231	13.55
32	B₂	1132	1053	2.73
33	B₂	1102	1026	0.72
34	B₂	902	839	0.03
35	B₂	701	652	0.57
36	B₂	413	384	4.30

Atom	y (Å)	z (Å)
C1	1.443	-0.622
C2	0.683	-1.855
C3	-0.683	-1.855
C4	-1.443	-0.622
C5	-0.675	2.063
C6	0.675	2.063
C7	0.723	0.518
C8	-0.723	0.518
H9	2.522	-0.650
H10	1.218	-2.793
H11	-1.218	-2.793
H12	-2.522	-0.650
H13	-1.436	2.821
H14	1.436	2.821

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4489	2.4576	2.8860	3.4197	2.7922	1.3477	2.4474	1.0795	2.1830	3.4342	3.9652	4.4876	3.4422
C2	1.4489		1.3654	2.4576	4.1466	3.9179	2.3729	2.7578	2.1992	1.0798	2.1192	3.4241	5.1333	4.7359
C3	2.4576	1.3654		1.4489	3.9179	4.1466	2.7578	2.3729	3.4241	2.1192	1.0798	2.1992	4.7359	5.1333
C4	2.8860	2.4576	1.4489		2.7922	3.4197	2.4474	1.3477	3.9652	3.4342	2.1830	1.0795	3.4422	4.4876
C5	3.4197	4.1466	3.9179	2.7922		1.3507	2.0841	1.5461	4.1930	5.2118	4.8861	3.2814	1.0737	2.2433
C6	2.7922	3.9179	4.1466	3.4197	1.3507		1.5461	2.0841	3.2814	4.8861	5.2118	4.1930	2.2433	1.0737
C7	1.3477	2.3729	2.7578	2.4474	2.0841	1.5461		1.4461	2.1445	3.3473	3.8375	3.4487	3.1569	2.4109
C8	2.4474	2.7578	2.3729	1.3477	1.5461	2.0841	1.4461		3.4487	3.8375	3.3473	2.1445	2.4109	3.1569
H9	1.0795	2.1992	3.4241	3.9652	4.1930	3.2814	2.1445	3.4487		2.5092	4.3105	5.0442	5.2640	3.6361
H10	2.1830	1.0798	2.1192	3.4342	5.2118	4.8861	3.3473	3.8375	2.5092		2.4353	4.3105	6.2092	5.6178
H11	3.4342	2.1192	1.0798	2.1830	4.8861	5.2118	3.8375	3.3473	4.3105	2.4353		2.5092	5.6178	6.2092
H12	3.9652	3.4241	2.1992	1.0795	3.2814	4.1930	3.4487	2.1445	5.0442	4.3105	2.5092		3.6361	5.2640
H13	4.4876	5.1333	4.7359	3.4422	1.0737	2.2433	3.1569	2.4109	5.2640	6.2092	5.6178	3.6361		2.8723
H14	3.4422	4.7359	5.1333	4.4876	2.2433	1.0737	2.4109	3.1569	3.6361	5.6178	6.2092	5.2640	2.8723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.652	C1	C2	H10	118.652
C1	C7	C6	149.478	C1	C7	N8	122.291
C2	C1	C7	116.058	C2	C1	H9	120.173
C2	C3	C4	121.652	C2	C3	H11	119.696
C3	C2	H10	119.696	C3	C4	N8	116.058
C3	C4	H12	120.173	C4	C3	H11	118.652
C4	N8	C5	149.478	C4	N8	C7	122.291
C5	C6	C7	91.769	C5	C6	H14	135.118
C5	N8	C7	88.231	C6	C5	N8	91.769
C6	C5	H13	135.118	C6	C7	N8	88.231
C7	C1	H9	123.770	C7	C6	H14	133.113
N8	C4	H12	123.770	N8	C5	H13	133.113

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: CID/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: CID/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)