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	hartrees
Energy at 0K	-307.150842
Energy at 298.15K	-307.156651
HF Energy	-306.335477
Nuclear repulsion energy	314.238704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3395	3136	10.09
2	A₁	3340	3085	14.29
3	A₁	3323	3070	14.45
4	A₁	1831	1691	3.40
5	A₁	1697	1568	0.72
6	A₁	1597	1475	4.46
7	A₁	1531	1414	13.86
8	A₁	1262	1166	0.00
9	A₁	1168	1079	0.27
10	A₁	1138	1051	0.22
11	A₁	1016	938	4.09
12	A₁	869	803	0.51
13	A₁	574	531	0.16
14	A₂	989	914	0.00
15	A₂	942	870	0.00
16	A₂	914	845	0.00
17	A₂	691	639	0.00
18	A₂	586	541	0.00
19	A₂	307	284	0.00
20	B₁	946	873	10.32
21	B₁	799	738	108.84
22	B₁	764	705	9.24
23	B₁	367	339	1.22
24	B₁	249	230	11.31
25	B₂	3364	3108	1.06
26	B₂	3333	3078	29.81
27	B₂	3309	3056	0.31
28	B₂	1796	1659	0.54
29	B₂	1552	1433	5.51
30	B₂	1390	1284	4.74
31	B₂	1336	1234	11.72
32	B₂	1158	1070	1.85
33	B₂	1112	1027	0.89
34	B₂	927	857	0.85
35	B₂	689	636	0.70
36	B₂	447	413	4.11

Atom	y (Å)	z (Å)
C1	1.433	-0.612
C2	0.678	-1.835
C3	-0.678	-1.835
C4	-1.433	-0.612
C5	-0.667	2.031
C6	0.667	2.031
C7	0.712	0.520
C8	-0.712	0.520
H9	2.511	-0.639
H10	1.211	-2.772
H11	-1.211	-2.772
H12	-2.511	-0.639
H13	-1.428	2.791
H14	1.428	2.791

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4366	2.4397	2.8658	3.3757	2.7522	1.3426	2.4250	1.0784	2.1709	3.4140	3.9439	4.4462	3.4033
C2	1.4366		1.3567	2.4397	4.0932	3.8659	2.3551	2.7345	2.1883	1.0780	2.1092	3.4062	5.0829	4.6862
C3	2.4397	1.3567		1.4366	3.8659	4.0932	2.7345	2.3551	3.4062	2.1092	1.0780	2.1883	4.6862	5.0829
C4	2.8658	2.4397	1.4366		2.7522	3.3757	2.4250	1.3426	3.9439	3.4140	2.1709	1.0784	3.4033	4.4462
C5	3.3757	4.0932	3.8659	2.7522		1.3334	2.0452	1.5117	4.1504	5.1570	4.8337	3.2450	1.0759	2.2285
C6	2.7522	3.8659	4.0932	3.3757	1.3334		1.5117	2.0452	3.2450	4.8337	5.1570	4.1504	2.2285	1.0759
C7	1.3426	2.3551	2.7345	2.4250	2.0452	1.5117		1.4231	2.1403	3.3296	3.8124	3.4246	3.1203	2.3814
C8	2.4250	2.7345	2.3551	1.3426	1.5117	2.0452	1.4231		3.4246	3.8124	3.3296	2.1403	2.3814	3.1203
H9	1.0784	2.1883	3.4062	3.9439	4.1504	3.2450	2.1403	3.4246		2.4977	4.2901	5.0219	5.2232	3.5967
H10	2.1709	1.0780	2.1092	3.4140	5.1570	4.8337	3.3296	3.8124	2.4977		2.4226	4.2901	6.1573	5.5671
H11	3.4140	2.1092	1.0780	2.1709	4.8337	5.1570	3.8124	3.3296	4.2901	2.4226		2.4977	5.5671	6.1573
H12	3.9439	3.4062	2.1883	1.0784	3.2450	4.1504	3.4246	2.1403	5.0219	4.2901	2.4977		3.5967	5.2232
H13	4.4462	5.0829	4.6862	3.4033	1.0759	2.2285	3.1203	2.3814	5.2232	6.1573	5.5671	3.5967		2.8565
H14	3.4033	4.6862	5.0829	4.4462	2.2285	1.0759	2.3814	3.1203	3.5967	5.5671	6.1573	5.2232	2.8565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.682	C1	C2	H10	118.688
C1	C7	C6	149.203	C1	C7	N8	122.498
C2	C1	C7	115.820	C2	C1	H9	120.268
C2	C3	C4	121.682	C2	C3	H11	119.630
C3	C2	H10	119.630	C3	C4	N8	115.820
C3	C4	H12	120.268	C4	C3	H11	118.688
C4	N8	C5	149.203	C4	N8	C7	122.498
C5	C6	C7	91.701	C5	C6	H14	135.061
C5	N8	C7	88.299	C6	C5	N8	91.701
C6	C5	H13	135.061	C6	C7	N8	88.299
C7	C1	H9	123.911	C7	C6	H14	133.239
N8	C4	H12	123.911	N8	C5	H13	133.239

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: CID/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)