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	hartrees
Energy at 0K	-308.466882
Energy at 298.15K	-308.472557
HF Energy	-308.466882
Nuclear repulsion energy	313.150184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3127	10.01
2	A₁	3192	3086	15.80
3	A₁	3176	3070	8.68
4	A₁	1697	1640	3.13
5	A₁	1571	1519	2.19
6	A₁	1491	1441	2.87
7	A₁	1443	1395	9.68
8	A₁	1191	1151	0.02
9	A₁	1098	1062	0.13
10	A₁	1069	1034	0.37
11	A₁	974	941	4.86
12	A₁	815	788	0.50
13	A₁	549	531	0.27
14	A₂	976	944	0.00
15	A₂	924	893	0.00
16	A₂	884	855	0.00
17	A₂	786	759	0.00
18	A₂	589	569	0.00
19	A₂	299	289	0.00
20	B₁	922	891	8.01
21	B₁	752	727	103.91
22	B₁	720	696	2.05
23	B₁	364	352	2.65
24	B₁	230	223	11.58
25	B₂	3206	3099	2.14
26	B₂	3184	3078	31.43
27	B₂	3165	3060	0.01
28	B₂	1648	1593	0.19
29	B₂	1462	1413	4.19
30	B₂	1310	1267	3.07
31	B₂	1260	1218	13.14
32	B₂	1094	1058	2.74
33	B₂	1057	1022	0.55
34	B₂	874	845	0.40
35	B₂	658	636	0.68
36	B₂	419	405	4.04

Atom	y (Å)	z (Å)
C1	1.437	-0.617
C2	0.683	-1.842
C3	-0.683	-1.842
C4	-1.437	-0.617
C5	-0.673	2.039
C6	0.673	2.039
C7	0.715	0.525
C8	-0.715	0.525
H9	2.519	-0.646
H10	1.219	-2.782
H11	-1.219	-2.782
H12	-2.519	-0.646
H13	-1.438	2.800
H14	1.438	2.800

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4381	2.4480	2.8738	3.3922	2.7644	1.3510	2.4365	1.0823	2.1752	3.4261	3.9558	4.4654	3.4169
C2	1.4381		1.3655	2.4480	4.1110	3.8811	2.3669	2.7488	2.1910	1.0820	2.1213	3.4176	5.1030	4.7025
C3	2.4480	1.3655		1.4381	3.8811	4.1110	2.7488	2.3669	3.4176	2.1213	1.0820	2.1910	4.7025	5.1030
C4	2.8738	2.4480	1.4381		2.7644	3.3922	2.4365	1.3510	3.9558	3.4261	2.1752	1.0823	3.4169	4.4654
C5	3.3922	4.1110	3.8811	2.7644		1.3451	2.0541	1.5150	4.1709	5.1787	4.8517	3.2589	1.0788	2.2432
C6	2.7644	3.8811	4.1110	3.3922	1.3451		1.5150	2.0541	3.2589	4.8517	5.1787	4.1709	2.2432	1.0788
C7	1.3510	2.3669	2.7488	2.4365	2.0541	1.5150		1.4305	2.1504	3.3446	3.8307	3.4396	3.1322	2.3868
C8	2.4365	2.7488	2.3669	1.3510	1.5150	2.0541	1.4305		3.4396	3.8307	3.3446	2.1504	2.3868	3.1322
H9	1.0823	2.1910	3.4176	3.9558	4.1709	3.2589	2.1504	3.4396		2.4999	4.3049	5.0377	5.2468	3.6114
H10	2.1752	1.0820	2.1213	3.4261	5.1787	4.8517	3.3446	3.8307	2.4999		2.4381	4.3049	6.1814	5.5855
H11	3.4261	2.1213	1.0820	2.1752	4.8517	5.1787	3.8307	3.3446	4.3049	2.4381		2.4999	5.5855	6.1814
H12	3.9558	3.4176	2.1910	1.0823	3.2589	4.1709	3.4396	2.1504	5.0377	4.3049	2.4999		3.6114	5.2468
H13	4.4654	5.1030	4.7025	3.4169	1.0788	2.2432	3.1322	2.3868	5.2468	6.1814	5.5855	3.6114		2.8758
H14	3.4169	4.7025	5.1030	4.4654	2.2432	1.0788	2.3868	3.1322	3.6114	5.5855	6.1814	5.2468	2.8758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.627	C1	C2	H10	118.661
C1	C7	C6	149.331	C1	C7	N8	122.285
C2	C1	C7	116.089	C2	C1	H9	120.098
C2	C3	C4	121.627	C2	C3	H11	119.713
C3	C2	H10	119.713	C3	C4	N8	116.089
C3	C4	H12	120.098	C4	C3	H11	118.661
C4	N8	C5	149.331	C4	N8	C7	122.285
C5	C6	C7	91.616	C5	C6	H14	135.187
C5	N8	C7	88.384	C6	C5	N8	91.616
C6	C5	H13	135.187	C6	C7	N8	88.384
C7	C1	H9	123.814	C7	C6	H14	133.197
N8	C4	H12	123.814	N8	C5	H13	133.197

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	C	-0.152
2	C	-0.109
3	C	-0.109
4	C	-0.152
5	C	-0.154
6	C	-0.154
7	C	0.085
8	C	0.085
9	H	0.103
10	H	0.106
11	H	0.106
12	H	0.103
13	H	0.122
14	H	0.122

<r²>	220.129
(<r²>)^1/2	14.837

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)