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Geometry for C10H8 (naphthalene) 1Ag D2H

1910171554
InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H INChIKey=UFWIBTONFRDIAS-UHFFFAOYSA-N

B3PW91/6-31G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2423 1.4005   1.4005 0.0000 1.2423
C2 0.0000 2.4293 0.7072   0.7072 0.0000 2.4293
C3 0.0000 2.4293 -0.7072   -0.7072 0.0000 2.4293
C4 0.0000 1.2423 -1.4005   -1.4005 0.0000 1.2423
C5 0.0000 -1.2423 -1.4005   -1.4005 0.0000 -1.2423
C6 0.0000 -2.4293 -0.7072   -0.7072 0.0000 -2.4293
C7 0.0000 -2.4293 0.7072   0.7072 0.0000 -2.4293
C8 0.0000 -1.2423 1.4005   1.4005 0.0000 -1.2423
C9 0.0000 0.0000 0.7153   0.7153 0.0000 0.0000
C10 0.0000 0.0000 -0.7153   -0.7153 0.0000 0.0000
H11 0.0000 1.2395 2.4879   2.4879 0.0000 1.2395
H12 0.0000 3.3739 1.2439   1.2439 0.0000 3.3739
H13 0.0000 3.3739 -1.2439   -1.2439 0.0000 3.3739
H14 0.0000 1.2395 -2.4879   -2.4879 0.0000 1.2395
H15 0.0000 -1.2395 -2.4879   -2.4879 0.0000 -1.2395
H16 0.0000 -3.3739 -1.2439   -1.2439 0.0000 -3.3739
H17 0.0000 -3.3739 1.2439   1.2439 0.0000 -3.3739
H18 0.0000 -1.2395 2.4879   2.4879 0.0000 -1.2395
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3746 2.4190 2.8010 3.7442 4.2336 3.7365 2.4846 1.4188 2.4535 1.0874 2.1373 3.3965 3.8884 4.6129 5.3200 4.6188 2.7095
C2 1.3746 1.4144 2.4190 4.2336 5.0603 4.8586 3.7365 2.4293 2.8151 2.1416 1.0864 2.1677 3.4094 4.8650 6.1224 5.8279 4.0781
C3 2.4190 1.4144 1.3746 3.7365 4.8586 5.0603 4.2336 2.8151 2.4293 3.4094 2.1677 1.0864 2.1416 4.0781 5.8279 6.1224 4.8650
C4 2.8010 2.4190 1.3746 2.4846 3.7365 4.2336 3.7442 2.4535 1.4188 3.8884 3.3965 2.1373 1.0874 2.7095 4.6188 5.3200 4.6129
C5 3.7442 4.2336 3.7365 2.4846 1.3746 2.4190 2.8010 2.4535 1.4188 4.6129 5.3200 4.6188 2.7095 1.0874 2.1373 3.3965 3.8884
C6 4.2336 5.0603 4.8586 3.7365 1.3746 1.4144 2.4190 2.8151 2.4293 4.8650 6.1224 5.8279 4.0781 2.1416 1.0864 2.1677 3.4094
C7 3.7365 4.8586 5.0603 4.2336 2.4190 1.4144 1.3746 2.4293 2.8151 4.0781 5.8279 6.1224 4.8650 3.4094 2.1677 1.0864 2.1416
C8 2.4846 3.7365 4.2336 3.7442 2.8010 2.4190 1.3746 1.4188 2.4535 2.7095 4.6188 5.3200 4.6129 3.8884 3.3965 2.1373 1.0874
C9 1.4188 2.4293 2.8151 2.4535 2.4535 2.8151 2.4293 1.4188 1.4305 2.1630 3.4150 3.9015 3.4346 3.4346 3.9015 3.4150 2.1630
C10 2.4535 2.8151 2.4293 1.4188 1.4188 2.4293 2.8151 2.4535 1.4305 3.4346 3.9015 3.4150 2.1630 2.1630 3.4150 3.9015 3.4346
H11 1.0874 2.1416 3.4094 3.8884 4.6129 4.8650 4.0781 2.7095 2.1630 3.4346 2.4705 4.2991 4.9758 5.5591 5.9337 4.7781 2.4789
H12 2.1373 1.0864 2.1677 3.3965 5.3200 6.1224 5.8279 4.6188 3.4150 3.9015 2.4705 2.4878 4.2991 5.9337 7.1918 6.7478 4.7781
H13 3.3965 2.1677 1.0864 2.1373 4.6188 5.8279 6.1224 5.3200 3.9015 3.4150 4.2991 2.4878 2.4705 4.7781 6.7478 7.1918 5.9337
H14 3.8884 3.4094 2.1416 1.0874 2.7095 4.0781 4.8650 4.6129 3.4346 2.1630 4.9758 4.2991 2.4705 2.4789 4.7781 5.9337 5.5591
H15 4.6129 4.8650 4.0781 2.7095 1.0874 2.1416 3.4094 3.8884 3.4346 2.1630 5.5591 5.9337 4.7781 2.4789 2.4705 4.2991 4.9758
H16 5.3200 6.1224 5.8279 4.6188 2.1373 1.0864 2.1677 3.3965 3.9015 3.4150 5.9337 7.1918 6.7478 4.7781 2.4705 2.4878 4.2991
H17 4.6188 5.8279 6.1224 5.3200 3.3965 2.1677 1.0864 2.1373 3.4150 3.9015 4.7781 6.7478 7.1918 5.9337 4.2991 2.4878 2.4705
H18 2.7095 4.0781 4.8650 4.6129 3.8884 3.4094 2.1416 1.0874 2.1630 3.4346 2.4789 4.7781 5.9337 5.5591 4.9758 4.2991 2.4705
Maximum atom distance is 7.1918Å between atoms H12 and H16.
picture of naphthalene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.289 C1 C9 C8 122.238
C1 C9 C10 118.881 C2 C1 C9 120.830
C2 C3 C4 120.289 C3 C4 C10 120.830
C4 C10 C5 122.238 C4 C10 C9 118.881
C5 C6 C7 120.289 C5 C10 C9 118.881
C6 C5 C10 120.830 C6 C7 C8 120.289
C7 C8 C9 120.830 C8 C9 C10 118.881
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.107 C2 C1 H11 120.438
C2 C3 H13 119.604 C3 C2 H12 119.604
C3 C4 H14 120.438 C4 C3 H13 120.107
C5 C6 H16 120.107 C6 C5 H15 120.438
C6 C7 H17 119.604 C7 C6 H16 119.604
C7 C8 H18 120.438 C8 C7 H17 120.107
C9 C1 H11 118.732 C9 C8 H18 118.732
C10 C4 H14 118.732 C10 C5 H15 118.732

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