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	hartrees
Energy at 0K	-48.314719
Energy at 298.15K
HF Energy	-47.299424
Nuclear repulsion energy	151.887995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3099	13.71
2	A₁	3220	3068	19.41
3	A₁	3206	3054	9.93
4	A₁	1680	1601	1.29
5	A₁	1515	1444	2.32
6	A₁	1500	1429	4.85
7	A₁	1434	1366	8.97
8	A₁	1185	1129	0.04
9	A₁	1122	1069	0.14
10	A₁	1067	1016	1.06
11	A₁	986	939	3.88
12	A₁	806	768	0.32
13	A₁	539	513	0.05
14	A₂	812	774	0.00
15	A₂	752	716	0.00
16	A₂	672	641	0.00
17	A₂	270	258	0.00
18	A₂	138	131	0.00
19	A₂	956i	911i	0.00
20	B₁	711	677	105.49
21	B₁	693	660	35.39
22	B₁	657	626	30.63
23	B₁	286	272	0.05
24	B₁	215	205	12.30
25	B₂	3225	3072	3.08
26	B₂	3213	3061	34.31
27	B₂	3194	3044	0.08
28	B₂	1629	1552	0.53
29	B₂	1455	1386	3.77
30	B₂	1294	1233	5.59
31	B₂	1242	1183	14.58
32	B₂	1103	1051	1.47
33	B₂	1036	987	1.14
34	B₂	859	818	0.64
35	B₂	643	612	1.55
36	B₂	409	390	3.79

Atom	y (Å)	z (Å)
C1	1.458	-0.626
C2	0.695	-1.860
C3	-0.695	-1.860
C4	-1.458	-0.626
C5	-0.685	2.060
C6	0.685	2.060
C7	0.722	0.532
C8	-0.722	0.532
H9	2.547	-0.656
H10	1.234	-2.806
H11	-1.234	-2.806
H12	-2.547	-0.656
H13	-1.456	2.826
H14	1.456	2.826

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4502	2.4813	2.9161	3.4364	2.7954	1.3727	2.4691	1.0893	2.1909	3.4633	4.0051	4.5182	3.4527
C2	1.4502		1.3902	2.4813	4.1555	3.9197	2.3923	2.7805	2.2088	1.0886	2.1482	3.4584	5.1562	4.7474
C3	2.4813	1.3902		1.4502	3.9197	4.1555	2.7805	2.3923	3.4584	2.1482	1.0886	2.2088	4.7474	5.1562
C4	2.9161	2.4813	1.4502		2.7954	3.4364	2.4691	1.3727	4.0051	3.4633	2.1909	1.0893	3.4527	4.5182
C5	3.4364	4.1555	3.9197	2.7954		1.3700	2.0770	1.5280	4.2215	5.2303	4.8966	3.2928	1.0873	2.2743
C6	2.7954	3.9197	4.1555	3.4364	1.3700		1.5280	2.0770	3.2928	4.8966	5.2303	4.2215	2.2743	1.0873
C7	1.3727	2.3923	2.7805	2.4691	2.0770	1.5280		1.4445	2.1775	3.3771	3.8690	3.4785	3.1635	2.4085
C8	2.4691	2.7805	2.3923	1.3727	1.5280	2.0770	1.4445		3.4785	3.8690	3.3771	2.1775	2.4085	3.1635
H9	1.0893	2.2088	3.4584	4.0051	4.2215	3.2928	2.1775	3.4785		2.5195	4.3491	5.0940	5.3058	3.6489
H10	2.1909	1.0886	2.1482	3.4633	5.2303	4.8966	3.3771	3.8690	2.5195		2.4671	4.3491	6.2414	5.6365
H11	3.4633	2.1482	1.0886	2.1909	4.8966	5.2303	3.8690	3.3771	4.3491	2.4671		2.5195	5.6365	6.2414
H12	4.0051	3.4584	2.2088	1.0893	3.2928	4.2215	3.4785	2.1775	5.0940	4.3491	2.5195		3.6489	5.3058
H13	4.5182	5.1562	4.7474	3.4527	1.0873	2.2743	3.1635	2.4085	5.3058	6.2414	5.6365	3.6489		2.9126
H14	3.4527	4.7474	5.1562	4.5182	2.2743	1.0873	2.4085	3.1635	3.6489	5.6365	6.2414	5.3058	2.9126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.742	C1	C2	H10	118.612
C1	C7	C6	148.985	C1	C7	N8	122.413
C2	C1	C7	115.844	C2	C1	H9	120.196
C2	C3	C4	121.742	C2	C3	H11	119.645
C3	C2	H10	119.645	C3	C4	N8	115.844
C3	C4	H12	120.196	C4	C3	H11	118.612
C4	N8	C5	148.985	C4	N8	C7	122.413
C5	C6	C7	91.398	C5	C6	H14	135.188
C5	N8	C7	88.602	C6	C5	N8	91.398
C6	C5	H13	135.188	C6	C7	N8	88.602
C7	C1	H9	123.960	C7	C6	H14	133.414
N8	C4	H12	123.960	N8	C5	H13	133.414

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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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: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)