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	hartrees
Energy at 0K	-306.536318
Energy at 298.15K	-306.542026
HF Energy	-306.536318
Nuclear repulsion energy	311.045811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3300	3172	8.63
2	A₁	3230	3105	6.73
3	A₁	3213	3088	10.82
4	A₁	1700	1634	2.45
5	A₁	1552	1491	0.67
6	A₁	1489	1431	0.06
7	A₁	1448	1392	17.33
8	A₁	1234	1186	0.00
9	A₁	1091	1049	0.55
10	A₁	1077	1035	0.18
11	A₁	975	937	2.73
12	A₁	805	774	0.22
13	A₁	555	533	0.04
14	A₂	1006	967	0.00
15	A₂	946	909	0.00
16	A₂	905	870	0.00
17	A₂	792	761	0.00
18	A₂	595	572	0.00
19	A₂	303	291	0.00
20	B₁	947	910	11.19
21	B₁	767	738	147.57
22	B₁	736	708	1.17
23	B₁	375	360	4.38
24	B₁	232	223	15.86
25	B₂	3266	3139	0.12
26	B₂	3224	3099	17.16
27	B₂	3198	3074	0.33
28	B₂	1655	1591	0.10
29	B₂	1481	1424	8.03
30	B₂	1336	1284	0.60
31	B₂	1263	1214	15.01
32	B₂	1108	1065	2.14
33	B₂	1070	1028	1.51
34	B₂	873	839	0.03
35	B₂	675	649	0.47
36	B₂	406	390	4.81

Atom	y (Å)	z (Å)
C1	1.445	-0.624
C2	0.686	-1.853
C3	-0.686	-1.853
C4	-1.445	-0.624
C5	-0.679	2.059
C6	0.679	2.059
C7	0.723	0.523
C8	-0.723	0.523
H9	2.529	-0.654
H10	1.225	-2.795
H11	-1.225	-2.795
H12	-2.529	-0.654
H13	-1.446	2.818
H14	1.446	2.818

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4446	2.4600	2.8894	3.4220	2.7903	1.3549	2.4520	1.0844	2.1823	3.4411	3.9735	4.4944	3.4414
C2	1.4446		1.3722	2.4600	4.1440	3.9127	2.3762	2.7622	2.1987	1.0851	2.1306	3.4314	5.1345	4.7323
C3	2.4600	1.3722		1.4446	3.9127	4.1440	2.7622	2.3762	3.4314	2.1306	1.0851	2.1987	4.7323	5.1345
C4	2.8894	2.4600	1.4446		2.7903	3.4220	2.4520	1.3549	3.9735	3.4411	2.1823	1.0844	3.4414	4.4944
C5	3.4220	4.1440	3.9127	2.7903		1.3582	2.0801	1.5374	4.2012	5.2145	4.8850	3.2835	1.0785	2.2564
C6	2.7903	3.9127	4.1440	3.4220	1.3582		1.5374	2.0801	3.2835	4.8850	5.2145	4.2012	2.2564	1.0785
C7	1.3549	2.3762	2.7622	2.4520	2.0801	1.5374		1.4455	2.1552	3.3555	3.8472	3.4576	3.1576	2.4062
C8	2.4520	2.7622	2.3762	1.3549	1.5374	2.0801	1.4455		3.4576	3.8472	3.3555	2.1552	2.4062	3.1576
H9	1.0844	2.1987	3.4314	3.9735	4.2012	3.2835	2.1552	3.4576		2.5071	4.3216	5.0574	5.2771	3.6360
H10	2.1823	1.0851	2.1306	3.4411	5.2145	4.8850	3.3555	3.8472	2.5071		2.4500	4.3216	6.2158	5.6170
H11	3.4411	2.1306	1.0851	2.1823	4.8850	5.2145	3.8472	3.3555	4.3216	2.4500		2.5071	5.6170	6.2158
H12	3.9735	3.4314	2.1987	1.0844	3.2835	4.2012	3.4576	2.1552	5.0574	4.3216	2.5071		3.6360	5.2771
H13	4.4944	5.1345	4.7323	3.4414	1.0785	2.2564	3.1576	2.4062	5.2771	6.2158	5.6170	3.6360		2.8922
H14	3.4414	4.7323	5.1345	4.4944	2.2564	1.0785	2.4062	3.1576	3.6360	5.6170	6.2158	5.2771	2.8922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.676	C1	C2	H10	118.547
C1	C7	C6	149.429	C1	C7	N8	122.199
C2	C1	C7	116.126	C2	C1	H9	120.105
C2	C3	C4	121.676	C2	C3	H11	119.778
C3	C2	H10	119.778	C3	C4	N8	116.126
C3	C4	H12	120.105	C4	C3	H11	118.547
C4	N8	C5	149.429	C4	N8	C7	122.199
C5	C6	C7	91.628	C5	C6	H14	135.332
C5	N8	C7	88.372	C6	C5	N8	91.628
C6	C5	H13	135.332	C6	C7	N8	88.372
C7	C1	H9	123.770	C7	C6	H14	133.040
N8	C4	H12	123.770	N8	C5	H13	133.040

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3PW91/3-21G

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	-0.300
2	C	-0.210
3	C	-0.210
4	C	-0.300
5	C	-0.164
6	C	-0.164
7	C	0.028
8	C	0.028
9	H	0.215
10	H	0.215
11	H	0.215
12	H	0.215
13	H	0.216
14	H	0.216

<r²>	222.303
(<r²>)^1/2	14.910

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)