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	hartrees
Energy at 0K	-307.791728
Energy at 298.15K	-307.785066
HF Energy	-306.330908
Nuclear repulsion energy	313.967771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3428	3428	14.15
2	A₁	3372	3372	20.70
3	A₁	3353	3353	19.56
4	A₁	1864	1864	5.22
5	A₁	1737	1737	0.83
6	A₁	1615	1615	7.26
7	A₁	1553	1553	14.06
8	A₁	1278	1278	0.01
9	A₁	1181	1181	1.00
10	A₁	1159	1159	0.05
11	A₁	1003	1003	5.29
12	A₁	879	879	0.65
13	A₁	584	584	0.33
14	A₂	1078	1078	0.00
15	A₂	1035	1035	0.00
16	A₂	982	982	0.00
17	A₂	851	851	0.00
18	A₂	633	633	0.00
19	A₂	325	325	0.00
20	B₁	1010	1010	11.89
21	B₁	842	842	107.27
22	B₁	811	811	3.35
23	B₁	392	392	1.91
24	B₁	266	266	11.02
25	B₂	3396	3396	2.17
26	B₂	3364	3364	43.60
27	B₂	3337	3337	0.63
28	B₂	1832	1832	2.36
29	B₂	1576	1576	6.23
30	B₂	1419	1419	4.80
31	B₂	1370	1370	9.30
32	B₂	1165	1165	2.92
33	B₂	1131	1131	0.19
34	B₂	954	954	0.97
35	B₂	703	703	0.42
36	B₂	456	456	4.53

Atom	y (Å)	z (Å)
C1	1.432	-0.611
C2	0.677	-1.840
C3	-0.677	-1.840
C4	-1.432	-0.611
C5	-0.664	2.035
C6	0.664	2.035
C7	0.712	0.519
C8	-0.712	0.519
H9	2.509	-0.636
H10	1.209	-2.776
H11	-1.209	-2.776
H12	-2.509	-0.636
H13	-1.423	2.796
H14	1.423	2.796

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4429	2.4411	2.8649	3.3765	2.7559	1.3404	2.4241	1.0766	2.1763	3.4149	3.9413	4.4455	3.4073
C2	1.4429		1.3533	2.4411	4.1012	3.8758	2.3597	2.7377	2.1924	1.0763	2.1047	3.4054	5.0897	4.6961
C3	2.4411	1.3533		1.4429	3.8758	4.1012	2.7377	2.3597	3.4054	2.1047	1.0763	2.1924	4.6961	5.0897
C4	2.8649	2.4411	1.4429		2.7559	3.3765	2.4241	1.3404	3.9413	3.4149	2.1763	1.0766	3.4073	4.4455
C5	3.3765	4.1012	3.8758	2.7559		1.3286	2.0478	1.5171	4.1480	5.1631	4.8421	3.2464	1.0743	2.2215
C6	2.7559	3.8758	4.1012	3.3765	1.3286		1.5171	2.0478	3.2464	4.8421	5.1631	4.1480	2.2215	1.0743
C7	1.3404	2.3597	2.7377	2.4241	2.0478	1.5171		1.4239	2.1361	3.3323	3.8139	3.4216	3.1213	2.3854
C8	2.4241	2.7377	2.3597	1.3404	1.5171	2.0478	1.4239		3.4216	3.8139	3.3323	2.1361	2.3854	3.1213
H9	1.0766	2.1924	3.4054	3.9413	4.1480	3.2464	2.1361	3.4216		2.5038	4.2893	5.0175	5.2190	3.5999
H10	2.1763	1.0763	2.1047	3.4149	5.1631	4.8421	3.3323	3.8139	2.5038		2.4173	4.2893	6.1622	5.5762
H11	3.4149	2.1047	1.0763	2.1763	4.8421	5.1631	3.8139	3.3323	4.2893	2.4173		2.5038	5.5762	6.1622
H12	3.9413	3.4054	2.1924	1.0766	3.2464	4.1480	3.4216	2.1361	5.0175	4.2893	2.5038		3.5999	5.2190
H13	4.4455	5.0897	4.6961	3.4073	1.0743	2.2215	3.1213	2.3854	5.2190	6.1622	5.5762	3.5999		2.8459
H14	3.4073	4.6961	5.0897	4.4455	2.2215	1.0743	2.3854	3.1213	3.5999	5.5762	6.1622	5.2190	2.8459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.588	C1	C2	H10	118.789
C1	C7	C6	149.286	C1	C7	N8	122.515
C2	C1	C7	115.898	C2	C1	H9	120.261
C2	C3	C4	121.588	C2	C3	H11	119.623
C3	C2	H10	119.623	C3	C4	N8	115.898
C3	C4	H12	120.261	C4	C3	H11	118.789
C4	N8	C5	149.286	C4	N8	C7	122.515
C5	C6	C7	91.801	C5	C6	H14	134.925
C5	N8	C7	88.199	C6	C5	N8	91.801
C6	C5	H13	134.925	C6	C7	N8	88.199
C7	C1	H9	123.841	C7	C6	H14	133.274
N8	C4	H12	123.841	N8	C5	H13	133.274

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)