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	hartrees
Energy at 0K	-308.469848
Energy at 298.15K	-308.475537
HF Energy	-308.469848
Nuclear repulsion energy	313.151422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3131	8.19
2	A₁	3192	3088	13.54
3	A₁	3176	3073	7.29
4	A₁	1692	1637	1.78
5	A₁	1567	1516	4.13
6	A₁	1488	1439	3.55
7	A₁	1441	1394	7.83
8	A₁	1189	1150	0.02
9	A₁	1099	1063	0.14
10	A₁	1068	1033	0.26
11	A₁	974	943	5.46
12	A₁	815	789	0.39
13	A₁	549	531	0.29
14	A₂	988	956	0.00
15	A₂	935	904	0.00
16	A₂	891	862	0.00
17	A₂	791	766	0.00
18	A₂	590	571	0.00
19	A₂	297	287	0.00
20	B₁	932	902	7.88
21	B₁	755	731	110.35
22	B₁	722	699	2.61
23	B₁	366	354	3.29
24	B₁	231	223	12.07
25	B₂	3207	3103	1.80
26	B₂	3183	3080	28.42
27	B₂	3165	3062	0.04
28	B₂	1644	1590	0.19
29	B₂	1461	1414	3.45
30	B₂	1309	1266	3.19
31	B₂	1260	1219	12.82
32	B₂	1094	1058	3.23
33	B₂	1058	1023	0.49
34	B₂	875	846	0.40
35	B₂	658	637	0.63
36	B₂	419	405	4.09

Atom	y (Å)	z (Å)
C1	1.439	-0.619
C2	0.685	-1.840
C3	-0.685	-1.840
C4	-1.439	-0.619
C5	-0.673	2.040
C6	0.673	2.040
C7	0.712	0.521
C8	-0.712	0.521
H9	2.521	-0.645
H10	1.219	-2.780
H11	-1.219	-2.780
H12	-2.521	-0.645
H13	-1.428	2.810
H14	1.428	2.810

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4348	2.4496	2.8786	3.3960	2.7675	1.3528	2.4350	1.0817	2.1716	3.4255	3.9600	4.4703	3.4294
C2	1.4348		1.3694	2.4496	4.1102	3.8796	2.3612	2.7432	2.1906	1.0814	2.1232	3.4208	5.1073	4.7088
C3	2.4496	1.3694		1.4348	3.8796	4.1102	2.7432	2.3612	3.4208	2.1232	1.0814	2.1906	4.7088	5.1073
C4	2.8786	2.4496	1.4348		2.7675	3.3960	2.4350	1.3528	3.9600	3.4255	2.1716	1.0817	3.4294	4.4703
C5	3.3960	4.1102	3.8796	2.7675		1.3456	2.0552	1.5191	4.1720	5.1777	4.8506	3.2591	1.0788	2.2378
C6	2.7675	3.8796	4.1102	3.3960	1.3456		1.5191	2.0552	3.2591	4.8506	5.1777	4.1720	2.2378	1.0788
C7	1.3528	2.3612	2.7432	2.4350	2.0552	1.5191		1.4240	2.1520	3.3399	3.8245	3.4365	3.1335	2.3981
C8	2.4350	2.7432	2.3612	1.3528	1.5191	2.0552	1.4240		3.4365	3.8245	3.3399	2.1520	2.3981	3.1335
H9	1.0817	2.1906	3.4208	3.9600	4.1720	3.2591	2.1520	3.4365		2.5006	4.3062	5.0413	5.2469	3.6233
H10	2.1716	1.0814	2.1232	3.4255	5.1777	4.8506	3.3399	3.8245	2.5006		2.4380	4.3062	6.1850	5.5937
H11	3.4255	2.1232	1.0814	2.1716	4.8506	5.1777	3.8245	3.3399	4.3062	2.4380		2.5006	5.5937	6.1850
H12	3.9600	3.4208	2.1906	1.0817	3.2591	4.1720	3.4365	2.1520	5.0413	4.3062	2.5006		3.6233	5.2469
H13	4.4703	5.1073	4.7088	3.4294	1.0788	2.2378	3.1335	2.3981	5.2469	6.1850	5.5937	3.6233		2.8566
H14	3.4294	4.7088	5.1073	4.4703	2.2378	1.0788	2.3981	3.1335	3.6233	5.5937	6.1850	5.2469	2.8566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.732	C1	C2	H10	118.658
C1	C7	C6	148.959	C1	C7	N8	122.520
C2	C1	C7	115.748	C2	C1	H9	120.387
C2	C3	C4	121.732	C2	C3	H11	119.611
C3	C2	H10	119.611	C3	C4	N8	115.748
C3	C4	H12	120.387	C4	C3	H11	118.658
C4	N8	C5	148.959	C4	N8	C7	122.520
C5	C6	C7	91.479	C5	C6	H14	134.452
C5	N8	C7	88.521	C6	C5	N8	91.479
C6	C5	H13	134.452	C6	C7	N8	88.521
C7	C1	H9	123.865	C7	C6	H14	134.068
N8	C4	H12	123.865	N8	C5	H13	134.068

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3LYP/aug-cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)