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	hartrees
Energy at 0K	-308.033259
Energy at 298.15K	-308.038678
HF Energy	-308.033259
Nuclear repulsion energy	311.139183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3138	12.71
2	A₁	3127	3098	15.97
3	A₁	3111	3082	8.89
4	A₁	1659	1643	2.89
5	A₁	1522	1508	1.50
6	A₁	1473	1459	1.59
7	A₁	1396	1384	9.09
8	A₁	1153	1143	0.00
9	A₁	1077	1067	0.01
10	A₁	1028	1019	1.24
11	A₁	966	957	4.10
12	A₁	798	791	0.21
13	A₁	534	529	0.17
14	A₂	926	918	0.00
15	A₂	877	869	0.00
16	A₂	839	832	0.00
17	A₂	749	742	0.00
18	A₂	563	558	0.00
19	A₂	283	281	0.00
20	B₁	876	868	6.73
21	B₁	717	711	107.39
22	B₁	689	683	1.10
23	B₁	345	342	2.61
24	B₁	219	217	12.89
25	B₂	3136	3108	2.97
26	B₂	3118	3090	32.81
27	B₂	3100	3072	0.08
28	B₂	1601	1587	0.17
29	B₂	1413	1400	3.70
30	B₂	1259	1248	4.11
31	B₂	1207	1196	13.86
32	B₂	1069	1060	2.13
33	B₂	1019	1010	0.84
34	B₂	846	838	0.44
35	B₂	635	630	0.91
36	B₂	408	404	4.15

Atom	y (Å)	z (Å)
C1	1.447	-0.622
C2	0.689	-1.852
C3	-0.689	-1.852
C4	-1.447	-0.622
C5	-0.679	2.050
C6	0.679	2.050
C7	0.720	0.531
C8	-0.720	0.531
H9	2.540	-0.652
H10	1.231	-2.801
H11	-1.231	-2.801
H12	-2.540	-0.652
H13	-1.455	2.815
H14	1.455	2.815

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4455	2.4652	2.8948	3.4149	2.7799	1.3633	2.4554	1.0932	2.1898	3.4531	3.9876	4.4988	3.4375
C2	1.4455		1.3776	2.4652	4.1351	3.9021	2.3839	2.7690	2.2063	1.0929	2.1417	3.4447	5.1366	4.7304
C3	2.4652	1.3776		1.4455	3.9021	4.1351	2.7690	2.3839	3.4447	2.1417	1.0929	2.2063	4.7304	5.1366
C4	2.8948	2.4652	1.4455		2.7799	3.4149	2.4554	1.3633	3.9876	3.4531	2.1898	1.0932	3.4375	4.4988
C5	3.4149	4.1351	3.9021	2.7799		1.3589	2.0652	1.5190	4.2032	5.2136	4.8821	3.2807	1.0898	2.2675
C6	2.7799	3.9021	4.1351	3.4149	1.3589		1.5190	2.0652	3.2807	4.8821	5.2136	4.2032	2.2675	1.0898
C7	1.3633	2.3839	2.7690	2.4554	2.0652	1.5190		1.4407	2.1708	3.3713	3.8618	3.4686	3.1542	2.3994
C8	2.4554	2.7690	2.3839	1.3633	1.5190	2.0652	1.4407		3.4686	3.8618	3.3713	2.1708	2.3994	3.1542
H9	1.0932	2.2063	3.4447	3.9876	4.2032	3.2807	2.1708	3.4686		2.5160	4.3407	5.0802	5.2901	3.6337
H10	2.1898	1.0929	2.1417	3.4531	5.2136	4.8821	3.3713	3.8618	2.5160		2.4627	4.3407	6.2259	5.6210
H11	3.4531	2.1417	1.0929	2.1898	4.8821	5.2136	3.8618	3.3713	4.3407	2.4627		2.5160	5.6210	6.2259
H12	3.9876	3.4447	2.2063	1.0932	3.2807	4.2032	3.4686	2.1708	5.0802	4.3407	2.5160		3.6337	5.2901
H13	4.4988	5.1366	4.7304	3.4375	1.0898	2.2675	3.1542	2.3994	5.2901	6.2259	5.6210	3.6337		2.9097
H14	3.4375	4.7304	5.1366	4.4988	2.2675	1.0898	2.3994	3.1542	3.6337	5.6210	6.2259	5.2901	2.9097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.655	C1	C2	H10	118.578
C1	C7	C6	149.314	C1	C7	N8	122.228
C2	C1	C7	116.117	C2	C1	H9	120.067
C2	C3	C4	121.655	C2	C3	H11	119.767
C3	C2	H10	119.767	C3	C4	N8	116.117
C3	C4	H12	120.067	C4	C3	H11	118.578
C4	N8	C5	149.314	C4	N8	C7	122.228
C5	C6	C7	91.542	C5	C6	H14	135.357
C5	N8	C7	88.458	C6	C5	N8	91.542
C6	C5	H13	135.357	C6	C7	N8	88.458
C7	C1	H9	123.817	C7	C6	H14	133.100
N8	C4	H12	123.817	N8	C5	H13	133.100

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBEPBE/6-311G**

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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Number	Element	Mulliken
1	C	-0.094
2	C	-0.106
3	C	-0.106
4	C	-0.094
5	C	-0.089
6	C	-0.089
7	C	0.009
8	C	0.009
9	H	0.091
10	H	0.097
11	H	0.097
12	H	0.091
13	H	0.092
14	H	0.092

<r²>	222.287
(<r²>)^1/2	14.909

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)