return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C8H6 (benzocyclobutadiene) 1A1 C2V

1910171554
InChI=1S/C8H6/c1-2-4-8-6-5-7(8)3-1/h1-6H INChIKey=WHEATZOONURNGF-UHFFFAOYSA-N

HF/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4329 -0.6116   -0.6116 1.4329 0.0000
C2 0.0000 0.6732 -1.8432   -1.8432 0.6732 0.0000
C3 0.0000 -0.6732 -1.8432   -1.8432 -0.6732 -0.0000
C4 0.0000 -1.4329 -0.6116   -0.6116 -1.4329 -0.0000
C5 0.0000 -0.6555 2.0449   2.0449 -0.6555 -0.0000
C6 0.0000 0.6555 2.0449   2.0449 0.6555 0.0000
C7 0.0000 0.7121 0.5111   0.5111 0.7121 0.0000
C8 0.0000 -0.7121 0.5111   0.5111 -0.7121 -0.0000
H9 0.0000 2.5102 -0.6394   -0.6394 2.5102 0.0000
H10 0.0000 1.2072 -2.7789   -2.7789 1.2072 0.0000
H11 0.0000 -1.2072 -2.7789   -2.7789 -1.2072 -0.0000
H12 0.0000 -2.5102 -0.6394   -0.6394 -2.5102 -0.0000
H13 0.0000 -1.4211 2.8111   2.8111 -1.4211 -0.0000
H14 0.0000 1.4211 2.8111   2.8111 1.4211 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4470 2.4398 2.8657 3.3791 2.7679 1.3341 2.4210 1.0777 2.1790 3.4157 3.9431 4.4564 3.4227
C2 1.4470 1.3465 2.4398 4.1089 3.8882 2.3546 2.7316 2.1962 1.0773 2.1003 3.4034 5.1038 4.7140
C3 2.4398 1.3465 1.4470 3.8882 4.1089 2.7316 2.3546 3.4034 2.1003 1.0773 2.1962 4.7140 5.1038
C4 2.8657 2.4398 1.4470 2.7679 3.3791 2.4210 1.3341 3.9431 3.4157 2.1790 1.0777 3.4227 4.4564
C5 3.3791 4.1089 3.8882 2.7679 1.3111 2.0550 1.5349 4.1506 5.1709 4.8552 3.2627 1.0831 2.2134
C6 2.7679 3.8882 4.1089 3.3791 1.3111 1.5349 2.0550 3.2627 4.8552 5.1709 4.1506 2.2134 1.0831
C7 1.3341 2.3546 2.7316 2.4210 2.0550 1.5349 1.4241 2.1346 3.3270 3.8088 3.4215 3.1369 2.4068
C8 2.4210 2.7316 2.3546 1.3341 1.5349 2.0550 1.4241 3.4215 3.8088 3.3270 2.1346 2.4068 3.1369
H9 1.0777 2.1962 3.4034 3.9431 4.1506 3.2627 2.1346 3.4215 2.5050 4.2890 5.0203 5.2307 3.6183
H10 2.1790 1.0773 2.1003 3.4157 5.1709 4.8552 3.3270 3.8088 2.5050 2.4143 4.2890 6.1770 5.5940
H11 3.4157 2.1003 1.0773 2.1790 4.8552 5.1709 3.8088 3.3270 4.2890 2.4143 2.5050 5.5940 6.1770
H12 3.9431 3.4034 2.1962 1.0777 3.2627 4.1506 3.4215 2.1346 5.0203 4.2890 2.5050 3.6183 5.2307
H13 4.4564 5.1038 4.7140 3.4227 1.0831 2.2134 3.1369 2.4068 5.2307 6.1770 5.5940 3.6183 2.8421
H14 3.4227 4.7140 5.1038 4.4564 2.2134 1.0831 2.4068 3.1369 3.6183 5.5940 6.1770 5.2307 2.8421
Maximum atom distance is 6.1770Å between atoms H10 and H13.
picture of benzocyclobutadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 121.664 C1 C7 C6 149.409
C1 C7 N8 122.702 C2 C1 C7 115.634
C2 C3 C4 121.664 C3 C4 N8 115.634
C4 N8 C5 149.409 C4 N8 C7 122.702
C5 C6 C7 92.111 C5 N8 C7 87.889
C6 C5 N8 92.111 C6 C7 N8 87.889
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.624 C2 C1 H9 120.185
C2 C3 H11 119.711 C3 C2 H10 119.711
C3 C4 H12 120.185 C4 C3 H11 118.624
C5 C6 H14 134.976 C6 C5 H13 134.976
C7 C1 H9 124.181 C7 C6 H14 132.913
N8 C4 H12 124.181 N8 C5 H13 132.913

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.