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	hartrees
Energy at 0K	-308.288942
Energy at 298.15K	-308.294590
HF Energy	-308.288942
Nuclear repulsion energy	312.988018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3122	12.73
2	A₁	3243	3076	14.59
3	A₁	3228	3061	12.47
4	A₁	1743	1653	3.05
5	A₁	1615	1531	0.81
6	A₁	1539	1459	2.30
7	A₁	1469	1393	10.96
8	A₁	1204	1142	0.01
9	A₁	1129	1070	0.07
10	A₁	1085	1029	0.72
11	A₁	1002	950	4.10
12	A₁	833	790	0.41
13	A₁	553	524	0.13
14	A₂	971	921	0.00
15	A₂	920	873	0.00
16	A₂	884	838	0.00
17	A₂	784	744	0.00
18	A₂	585	555	0.00
19	A₂	298	282	0.00
20	B₁	917	870	8.37
21	B₁	758	719	106.05
22	B₁	730	693	0.54
23	B₁	365	346	1.83
24	B₁	238	226	10.09
25	B₂	3262	3093	2.09
26	B₂	3237	3069	31.91
27	B₂	3215	3049	0.10
28	B₂	1692	1605	0.46
29	B₂	1485	1408	3.86
30	B₂	1325	1256	4.40
31	B₂	1271	1205	12.00
32	B₂	1115	1057	1.81
33	B₂	1061	1006	1.13
34	B₂	882	836	0.53
35	B₂	657	623	0.77
36	B₂	428	406	4.16

Atom	y (Å)	z (Å)
C1	1.439	-0.618
C2	0.684	-1.842
C3	-0.684	-1.842
C4	-1.439	-0.618
C5	-0.673	2.038
C6	0.673	2.038
C7	0.715	0.526
C8	-0.715	0.526
H9	2.524	-0.647
H10	1.223	-2.784
H11	-1.223	-2.784
H12	-2.524	-0.647
H13	-1.442	2.800
H14	1.442	2.800

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4381	2.4507	2.8780	3.3931	2.7640	1.3539	2.4387	1.0853	2.1768	3.4316	3.9630	4.4701	3.4181
C2	1.4381		1.3682	2.4507	4.1102	3.8798	2.3681	2.7503	2.1939	1.0850	2.1267	3.4234	5.1058	4.7036
C3	2.4507	1.3682		1.4381	3.8798	4.1102	2.7503	2.3681	3.4234	2.1267	1.0850	2.1939	4.7036	5.1058
C4	2.8780	2.4507	1.4381		2.7640	3.3931	2.4387	1.3539	3.9630	3.4316	2.1768	1.0853	3.4181	4.4701
C5	3.3931	4.1102	3.8798	2.7640		1.3458	2.0521	1.5124	4.1745	5.1809	4.8529	3.2609	1.0827	2.2479
C6	2.7640	3.8798	4.1102	3.3931	1.3458		1.5124	2.0521	3.2609	4.8529	5.1809	4.1745	2.2479	1.0827
C7	1.3539	2.3681	2.7503	2.4387	2.0521	1.5124		1.4295	2.1560	3.3486	3.8351	3.4445	3.1341	2.3876
C8	2.4387	2.7503	2.3681	1.3539	1.5124	2.0521	1.4295		3.4445	3.8351	3.3486	2.1560	2.3876	3.1341
H9	1.0853	2.1939	3.4234	3.9630	4.1745	3.2609	2.1560	3.4445		2.5021	4.3132	5.0478	5.2543	3.6129
H10	2.1768	1.0850	2.1267	3.4316	5.1809	4.8529	3.3486	3.8351	2.5021		2.4452	4.3132	6.1871	5.5884
H11	3.4316	2.1267	1.0850	2.1768	4.8529	5.1809	3.8351	3.3486	4.3132	2.4452		2.5021	5.5884	6.1871
H12	3.9630	3.4234	2.1939	1.0853	3.2609	4.1745	3.4445	2.1560	5.0478	4.3132	2.5021		3.6129	5.2543
H13	4.4701	5.1058	4.7036	3.4181	1.0827	2.2479	3.1341	2.3876	5.2543	6.1871	5.5884	3.6129		2.8834
H14	3.4181	4.7036	5.1058	4.4701	2.2479	1.0827	2.3876	3.1341	3.6129	5.5884	6.1871	5.2543	2.8834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.663	C1	C2	H10	118.581
C1	C7	C6	149.243	C1	C7	N8	122.341
C2	C1	C7	115.996	C2	C1	H9	120.137
C2	C3	C4	121.663	C2	C3	H11	119.757
C3	C2	H10	119.757	C3	C4	N8	115.996
C3	C4	H12	120.137	C4	C3	H11	118.581
C4	N8	C5	149.243	C4	N8	C7	122.341
C5	C6	C7	91.585	C5	C6	H14	135.237
C5	N8	C7	88.415	C6	C5	N8	91.585
C6	C5	H13	135.237	C6	C7	N8	88.415
C7	C1	H9	123.868	C7	C6	H14	133.178
N8	C4	H12	123.868	N8	C5	H13	133.178

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: mPW1PW91/6-31G*

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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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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Number	Element	Mulliken
1	C	-0.270
2	C	-0.176
3	C	-0.176
4	C	-0.270
5	C	-0.184
6	C	-0.184
7	C	0.110
8	C	0.110
9	H	0.171
10	H	0.166
11	H	0.166
12	H	0.171
13	H	0.182
14	H	0.182

<r²>	219.327
(<r²>)^1/2	14.810

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)