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	hartrees
Energy at 0K	-305.204490
Energy at 298.15K	-305.210255
HF Energy	-304.610188
Nuclear repulsion energy	311.097449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3366	3169	9.72
2	A₁	3297	3103	9.75
3	A₁	3277	3085	11.91
4	A₁	1756	1653	1.98
5	A₁	1614	1519	1.42
6	A₁	1518	1429	0.17
7	A₁	1492	1404	18.32
8	A₁	1282	1207	0.06
9	A₁	1136	1070	0.00
10	A₁	1101	1037	0.04
11	A₁	950	894	1.88
12	A₁	824	776	0.20
13	A₁	567	534	0.04
14	A₂	1015	956	0.00
15	A₂	940	885	0.00
16	A₂	916	862	0.00
17	A₂	696	655	0.00
18	A₂	592	558	0.00
19	A₂	309	290	0.00
20	B₁	963	906	11.24
21	B₁	798	751	119.61
22	B₁	748	704	26.69
23	B₁	374	352	2.22
24	B₁	232	219	15.40
25	B₂	3332	3136	0.23
26	B₂	3288	3095	20.07
27	B₂	3261	3070	0.34
28	B₂	1731	1629	0.03
29	B₂	1532	1442	8.06
30	B₂	1390	1308	0.20
31	B₂	1321	1243	13.24
32	B₂	1130	1063	2.73
33	B₂	1101	1036	0.73
34	B₂	900	848	0.02
35	B₂	700	659	0.50
36	B₂	412	388	4.36

Atom	y (Å)	z (Å)
C1	1.444	-0.622
C2	0.683	-1.856
C3	-0.683	-1.856
C4	-1.444	-0.622
C5	-0.676	2.063
C6	0.676	2.063
C7	0.723	0.518
C8	-0.723	0.518
H9	2.523	-0.650
H10	1.218	-2.794
H11	-1.218	-2.794
H12	-2.523	-0.650
H13	-1.437	2.821
H14	1.437	2.821

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4493	2.4584	2.8870	3.4208	2.7929	1.3481	2.4483	1.0796	2.1835	3.4352	3.9664	4.4888	3.4430
C2	1.4493		1.3659	2.4584	4.1479	3.9190	2.3737	2.7588	2.1998	1.0800	2.1198	3.4250	5.1346	4.7371
C3	2.4584	1.3659		1.4493	3.9190	4.1479	2.7588	2.3737	3.4250	2.1198	1.0800	2.1998	4.7371	5.1346
C4	2.8870	2.4584	1.4493		2.7929	3.4208	2.4483	1.3481	3.9664	3.4352	2.1835	1.0796	3.4430	4.4888
C5	3.4208	4.1479	3.9190	2.7929		1.3515	2.0848	1.5464	4.1943	5.2132	4.8873	3.2822	1.0739	2.2442
C6	2.7929	3.9190	4.1479	3.4208	1.3515		1.5464	2.0848	3.2822	4.8873	5.2132	4.1943	2.2442	1.0739
C7	1.3481	2.3737	2.7588	2.4483	2.0848	1.5464		1.4468	2.1450	3.3482	3.8386	3.4497	3.1577	2.4112
C8	2.4483	2.7588	2.3737	1.3481	1.5464	2.0848	1.4468		3.4497	3.8386	3.3482	2.1450	2.4112	3.1577
H9	1.0796	2.1998	3.4250	3.9664	4.1943	3.2822	2.1450	3.4497		2.5097	4.3116	5.0455	5.2654	3.6368
H10	2.1835	1.0800	2.1198	3.4352	5.2132	4.8873	3.3482	3.8386	2.5097		2.4360	4.3116	6.2107	5.6190
H11	3.4352	2.1198	1.0800	2.1835	4.8873	5.2132	3.8386	3.3482	4.3116	2.4360		2.5097	5.6190	6.2107
H12	3.9664	3.4250	2.1998	1.0796	3.2822	4.1943	3.4497	2.1450	5.0455	4.3116	2.5097		3.6368	5.2654
H13	4.4888	5.1346	4.7371	3.4430	1.0739	2.2442	3.1577	2.4112	5.2654	6.2107	5.6190	3.6368		2.8735
H14	3.4430	4.7371	5.1346	4.4888	2.2442	1.0739	2.4112	3.1577	3.6368	5.6190	6.2107	5.2654	2.8735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.652	C1	C2	H10	118.649
C1	C7	C6	149.480	C1	C7	N8	122.287
C2	C1	C7	116.061	C2	C1	H9	120.171
C2	C3	C4	121.652	C2	C3	H11	119.699
C3	C2	H10	119.699	C3	C4	N8	116.061
C3	C4	H12	120.171	C4	C3	H11	118.649
C4	N8	C5	149.480	C4	N8	C7	122.287
C5	C6	C7	91.766	C5	C6	H14	135.125
C5	N8	C7	88.234	C6	C5	N8	91.766
C6	C5	H13	135.125	C6	C7	N8	88.234
C7	C1	H9	123.769	C7	C6	H14	133.109
N8	C4	H12	123.769	N8	C5	H13	133.109

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: CISD/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: CISD/3-21G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)