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	hartrees
Energy at 0K	-307.595611
Energy at 298.15K	-307.601249
HF Energy	-306.364576
Nuclear repulsion energy	312.410698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3291	3118	7.07
2	A₁	3245	3074	9.82
3	A₁	3229	3059	10.35
4	A₁	1741	1649	2.93
5	A₁	1579	1496	1.22
6	A₁	1526	1446	1.85
7	A₁	1451	1374	11.13
8	A₁	1203	1140	0.09
9	A₁	1106	1048	0.25
10	A₁	1086	1029	0.25
11	A₁	966	915	3.11
12	A₁	826	782	0.43
13	A₁	546	517	0.19
14	A₂	958	907	0.00
15	A₂	907	860	0.00
16	A₂	869	823	0.00
17	A₂	749	710	0.00
18	A₂	574	544	0.00
19	A₂	295	279	0.00
20	B₁	908	860	7.90
21	B₁	768	727	83.24
22	B₁	738	699	2.69
23	B₁	354	336	1.58
24	B₁	244	231	9.47
25	B₂	3260	3089	0.68
26	B₂	3238	3067	21.17
27	B₂	3215	3046	0.10
28	B₂	1702	1612	0.18
29	B₂	1471	1394	4.73
30	B₂	1320	1251	3.26
31	B₂	1270	1203	11.02
32	B₂	1101	1043	1.40
33	B₂	1053	998	0.82
34	B₂	888	841	0.54
35	B₂	656	622	0.80
36	B₂	424	401	3.32

Atom	y (Å)	z (Å)
C1	1.444	-0.616
C2	0.684	-1.845
C3	-0.684	-1.845
C4	-1.444	-0.616
C5	-0.676	2.042
C6	0.676	2.042
C7	0.719	0.524
C8	-0.719	0.524
H9	2.527	-0.645
H10	1.220	-2.787
H11	-1.220	-2.787
H12	-2.527	-0.645
H13	-1.444	2.802
H14	1.444	2.802

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4448	2.4569	2.8879	3.4004	2.7672	1.3515	2.4456	1.0836	2.1816	3.4360	3.9713	4.4753	3.4188
C2	1.4448		1.3674	2.4569	4.1181	3.8871	2.3696	2.7536	2.1996	1.0836	2.1238	3.4277	5.1112	4.7091
C3	2.4569	1.3674		1.4448	3.8871	4.1181	2.7536	2.3696	3.4277	2.1238	1.0836	2.1996	4.7091	5.1112
C4	2.8879	2.4569	1.4448		2.7672	3.4004	2.4456	1.3515	3.9713	3.4360	2.1816	1.0836	3.4188	4.4753
C5	3.4004	4.1181	3.8871	2.7672		1.3522	2.0618	1.5184	4.1813	5.1876	4.8592	3.2632	1.0805	2.2522
C6	2.7672	3.8871	4.1181	3.4004	1.3522		1.5184	2.0618	3.2632	4.8592	5.1876	4.1813	2.2522	1.0805
C7	1.3515	2.3696	2.7536	2.4456	2.0618	1.5184		1.4386	2.1532	3.3485	3.8371	3.4508	3.1415	2.3905
C8	2.4456	2.7536	2.3696	1.3515	1.5184	2.0618	1.4386		3.4508	3.8371	3.3485	2.1532	2.3905	3.1415
H9	1.0836	2.1996	3.4277	3.9713	4.1813	3.2632	2.1532	3.4508		2.5088	4.3159	5.0545	5.2589	3.6139
H10	2.1816	1.0836	2.1238	3.4360	5.1876	4.8592	3.3485	3.8371	2.5088		2.4401	4.3159	6.1913	5.5934
H11	3.4360	2.1238	1.0836	2.1816	4.8592	5.1876	3.8371	3.3485	4.3159	2.4401		2.5088	5.5934	6.1913
H12	3.9713	3.4277	2.1996	1.0836	3.2632	4.1813	3.4508	2.1532	5.0545	4.3159	2.5088		3.6139	5.2589
H13	4.4753	5.1112	4.7091	3.4188	1.0805	2.2522	3.1415	2.3905	5.2589	6.1913	5.5934	3.6139		2.8877
H14	3.4188	4.7091	5.1112	4.4753	2.2522	1.0805	2.3905	3.1415	3.6139	5.5934	6.1913	5.2589	2.8877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.752	C1	C2	H10	118.581
C1	C7	C6	149.206	C1	C7	N8	122.425
C2	C1	C7	115.824	C2	C1	H9	120.229
C2	C3	C4	121.752	C2	C3	H11	119.667
C3	C2	H10	119.667	C3	C4	N8	115.824
C3	C4	H12	120.229	C4	C3	H11	118.581
C4	N8	C5	149.206	C4	N8	C7	122.425
C5	C6	C7	91.631	C5	C6	H14	135.278
C5	N8	C7	88.369	C6	C5	N8	91.631
C6	C5	H13	135.278	C6	C7	N8	88.369
C7	C1	H9	123.947	C7	C6	H14	133.091
N8	C4	H12	123.947	N8	C5	H13	133.091

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)