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	hartrees
Energy at 0K	-307.392701
Energy at 298.15K	-307.398110
HF Energy	-306.355160
Nuclear repulsion energy	309.788228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3119	8.50
2	A₁	3242	3088	11.52
3	A₁	3226	3073	8.18
4	A₁	1701	1620	1.63
5	A₁	1538	1465	0.24
6	A₁	1523	1451	2.95
7	A₁	1437	1368	9.41
8	A₁	1176	1120	0.16
9	A₁	1128	1074	0.12
10	A₁	1050	1000	0.74
11	A₁	1000	952	3.29
12	A₁	812	773	0.48
13	A₁	540	515	0.05
14	A₂	925	881	0.00
15	A₂	874	833	0.00
16	A₂	837	797	0.00
17	A₂	603	574	0.00
18	A₂	544	518	0.00
19	A₂	287	273	0.00
20	B₁	885	843	3.65
21	B₁	738	702	78.47
22	B₁	694	661	17.73
23	B₁	343	327	1.88
24	B₁	221	210	11.36
25	B₂	3245	3091	1.28
26	B₂	3234	3081	22.65
27	B₂	3213	3061	0.05
28	B₂	1651	1572	0.62
29	B₂	1461	1392	3.23
30	B₂	1291	1230	5.28
31	B₂	1241	1182	14.48
32	B₂	1105	1053	1.29
33	B₂	1036	987	1.44
34	B₂	859	818	0.54
35	B₂	644	614	1.47
36	B₂	413	393	3.37

Atom	y (Å)	z (Å)
C1	1.456	-0.628
C2	0.695	-1.858
C3	-0.695	-1.858
C4	-1.456	-0.628
C5	-0.685	2.059
C6	0.685	2.059
C7	0.722	0.533
C8	-0.722	0.533
H9	2.551	-0.659
H10	1.236	-2.810
H11	-1.236	-2.810
H12	-2.551	-0.659
H13	-1.463	2.830
H14	1.463	2.830

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4467	2.4777	2.9124	3.4364	2.7960	1.3738	2.4685	1.0956	2.1932	3.4654	4.0077	4.5253	3.4580
C2	1.4467		1.3893	2.4777	4.1535	3.9176	2.3915	2.7795	2.2105	1.0952	2.1525	3.4606	5.1607	4.7506
C3	2.4777	1.3893		1.4467	3.9176	4.1535	2.7795	2.3915	3.4606	2.1525	1.0952	2.2105	4.7506	5.1607
C4	2.9124	2.4777	1.4467		2.7960	3.4364	2.4685	1.3738	4.0077	3.4654	2.1932	1.0956	3.4580	4.5253
C5	3.4364	4.1535	3.9176	2.7960		1.3705	2.0762	1.5268	4.2266	5.2350	4.9007	3.2971	1.0946	2.2820
C6	2.7960	3.9176	4.1535	3.4364	1.3705		1.5268	2.0762	3.2971	4.9007	5.2350	4.2266	2.2820	1.0946
C7	1.3738	2.3915	2.7795	2.4685	2.0762	1.5268		1.4443	2.1833	3.3826	3.8746	3.4838	3.1700	2.4132
C8	2.4685	2.7795	2.3915	1.3738	1.5268	2.0762	1.4443		3.4838	3.8746	3.3826	2.1833	2.4132	3.1700
H9	1.0956	2.2105	3.4606	4.0077	4.2266	3.2971	2.1833	3.4838		2.5219	4.3558	5.1028	5.3183	3.6545
H10	2.1932	1.0952	2.1525	3.4654	5.2350	4.9007	3.3826	3.8746	2.5219		2.4718	4.3558	6.2525	5.6447
H11	3.4654	2.1525	1.0952	2.1932	4.9007	5.2350	3.8746	3.3826	4.3558	2.4718		2.5219	5.6447	6.2525
H12	4.0077	3.4606	2.2105	1.0956	3.2971	4.2266	3.4838	2.1833	5.1028	4.3558	2.5219		3.6545	5.3183
H13	4.5253	5.1607	4.7506	3.4580	1.0946	2.2820	3.1700	2.4132	5.3183	6.2525	5.6447	3.6545		2.9255
H14	3.4580	4.7506	5.1607	4.5253	2.2820	1.0946	2.4132	3.1700	3.6545	5.6447	6.2525	5.3183	2.9255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.762	C1	C2	H10	118.622
C1	C7	C6	149.089	C1	C7	N8	122.297
C2	C1	C7	115.941	C2	C1	H9	120.162
C2	C3	C4	121.762	C2	C3	H11	119.616
C3	C2	H10	119.616	C3	C4	N8	115.941
C3	C4	H12	120.162	C4	C3	H11	118.622
C4	N8	C5	149.089	C4	N8	C7	122.297
C5	C6	C7	91.386	C5	C6	H14	135.260
C5	N8	C7	88.614	C6	C5	N8	91.386
C6	C5	H13	135.260	C6	C7	N8	88.614
C7	C1	H9	123.897	C7	C6	H14	133.354
N8	C4	H12	123.897	N8	C5	H13	133.354

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)