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	hartrees
Energy at 0K	-47.846946
Energy at 298.15K
HF Energy	-47.158580
Nuclear repulsion energy	149.561901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3111	25.67
2	A₁	3151	3076	27.52
3	A₁	3131	3056	17.98
4	A₁	1633	1594	0.57
5	A₁	1459	1424	0.00
6	A₁	1443	1408	14.18
7	A₁	1401	1368	5.25
8	A₁	1191	1163	0.00
9	A₁	1078	1052	0.02
10	A₁	1060	1034	0.84
11	A₁	950	927	3.09
12	A₁	776	757	0.04
13	A₁	530	517	0.01
14	A₂	746	728	0.00
15	A₂	676	660	0.00
16	A₂	569	555	0.00
17	A₂	226	221	0.00
18	A₂	580i	566i	0.00
19	A₂	1301i	1270i	0.00
20	B₁	661	646	121.41
21	B₁	583	569	51.42
22	B₁	541	528	13.20
23	B₁	236	230	7.99
24	B₁	214i	208i	0.26
25	B₂	3154	3078	7.71
26	B₂	3141	3066	56.71
27	B₂	3116	3041	0.00
28	B₂	1595	1557	0.90
29	B₂	1433	1399	3.77
30	B₂	1288	1257	1.58
31	B₂	1233	1203	14.41
32	B₂	1083	1057	1.41
33	B₂	1028	1003	0.84
34	B₂	846	825	0.29
35	B₂	647	631	1.88
36	B₂	389	380	3.60

Atom	y (Å)	z (Å)
C1	1.481	-0.635
C2	0.705	-1.890
C3	-0.705	-1.890
C4	-1.481	-0.635
C5	-0.698	2.094
C6	0.698	2.094
C7	0.738	0.539
C8	-0.738	0.539
H9	2.575	-0.665
H10	1.248	-2.840
H11	-1.248	-2.840
H12	-2.575	-0.665
H13	-1.472	2.862
H14	1.472	2.862

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4748	2.5204	2.9617	3.4926	2.8396	1.3892	2.5104	1.0946	2.2172	3.5085	4.0560	4.5771	3.4971
C2	1.4748		1.4104	2.5204	4.2239	3.9840	2.4286	2.8250	2.2351	1.0947	2.1724	3.5013	5.2266	4.8130
C3	2.5204	1.4104		1.4748	3.9840	4.2239	2.8250	2.4286	3.5013	2.1724	1.0947	2.2351	4.8130	5.2266
C4	2.9617	2.5204	1.4748		2.8396	3.4926	2.5104	1.3892	4.0560	3.5085	2.2172	1.0946	3.4971	4.5771
C5	3.4926	4.2239	3.9840	2.8396		1.3961	2.1172	1.5561	4.2812	5.3045	4.9651	3.3374	1.0900	2.3019
C6	2.8396	3.9840	4.2239	3.4926	1.3961		1.5561	2.1172	3.3374	4.9651	5.3045	4.2812	2.3019	1.0900
C7	1.3892	2.4286	2.8250	2.5104	2.1172	1.5561		1.4763	2.1964	3.4173	3.9196	3.5252	3.2065	2.4362
C8	2.5104	2.8250	2.4286	1.3892	1.5561	2.1172	1.4763		3.5252	3.9196	3.4173	2.1964	2.4362	3.2065
H9	1.0946	2.2351	3.5013	4.0560	4.2812	3.3374	2.1964	3.5252		2.5478	4.3986	5.1501	5.3684	3.6955
H10	2.2172	1.0947	2.1724	3.5085	5.3045	4.9651	3.4173	3.9196	2.5478		2.4963	4.3986	6.3177	5.7065
H11	3.5085	2.1724	1.0947	2.2172	4.9651	5.3045	3.9196	3.4173	4.3986	2.4963		2.5478	5.7065	6.3177
H12	4.0560	3.5013	2.2351	1.0946	3.3374	4.2812	3.5252	2.1964	5.1501	4.3986	2.5478		3.6955	5.3684
H13	4.5771	5.2266	4.8130	3.4971	1.0900	2.3019	3.2065	2.4362	5.3684	6.3177	5.7065	3.6955		2.9442
H14	3.4971	4.8130	5.2266	4.5771	2.3019	1.0900	2.4362	3.2065	3.6955	5.7065	6.3177	5.3684	2.9442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.730	C1	C2	H10	118.537
C1	C7	C6	149.159	C1	C7	N8	122.317
C2	C1	C7	115.953	C2	C1	H9	120.160
C2	C3	C4	121.730	C2	C3	H11	119.733
C3	C2	H10	119.733	C3	C4	N8	115.953
C3	C4	H12	120.160	C4	C3	H11	118.537
C4	N8	C5	149.159	C4	N8	C7	122.317
C5	C6	C7	91.476	C5	C6	H14	135.243
C5	N8	C7	88.524	C6	C5	N8	91.476
C6	C5	H13	135.243	C6	C7	N8	88.524
C7	C1	H9	123.888	C7	C6	H14	133.281
N8	C4	H12	123.888	N8	C5	H13	133.281

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2/CEP-121G

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: MP2/CEP-121G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)