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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

B2PLYP/6-31G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2497 1.4096   1.4096 0.0000 1.2497
C2 0.0000 2.4443 0.7118   0.7118 0.0000 2.4443
C3 0.0000 2.4443 -0.7118   -0.7118 0.0000 2.4443
C4 0.0000 1.2497 -1.4096   -1.4096 0.0000 1.2497
C5 0.0000 -1.2497 -1.4096   -1.4096 0.0000 -1.2497
C6 0.0000 -2.4443 -0.7118   -0.7118 0.0000 -2.4443
C7 0.0000 -2.4443 0.7118   0.7118 0.0000 -2.4443
C8 0.0000 -1.2497 1.4096   1.4096 0.0000 -1.2497
C9 0.0000 0.0000 0.7191   0.7191 0.0000 0.0000
C10 0.0000 0.0000 -0.7191   -0.7191 0.0000 0.0000
H11 0.0000 1.2471 2.4968   2.4968 0.0000 1.2471
H12 0.0000 3.3888 1.2469   1.2469 0.0000 3.3888
H13 0.0000 3.3888 -1.2469   -1.2469 0.0000 3.3888
H14 0.0000 1.2471 -2.4968   -2.4968 0.0000 1.2471
H15 0.0000 -1.2471 -2.4968   -2.4968 0.0000 -1.2471
H16 0.0000 -3.3888 -1.2469   -1.2469 0.0000 -3.3888
H17 0.0000 -3.3888 1.2469   1.2469 0.0000 -3.3888
H18 0.0000 -1.2471 2.4968   2.4968 0.0000 -1.2471
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3835 2.4347 2.8193 3.7677 4.2599 3.7594 2.4994 1.4278 2.4685 1.0871 2.1453 3.4108 3.9064 4.6362 5.3454 4.6414 2.7232
C2 1.3835 1.4236 2.4347 4.2599 5.0917 4.8886 3.7594 2.4443 2.8324 2.1493 1.0856 2.1746 3.4246 4.8910 6.1532 5.8576 4.1003
C3 2.4347 1.4236 1.3835 3.7594 4.8886 5.0917 4.2599 2.8324 2.4443 3.4246 2.1746 1.0856 2.1493 4.1003 5.8576 6.1532 4.8910
C4 2.8193 2.4347 1.3835 2.4994 3.7594 4.2599 3.7677 2.4685 1.4278 3.9064 3.4108 2.1453 1.0871 2.7232 4.6414 5.3454 4.6362
C5 3.7677 4.2599 3.7594 2.4994 1.3835 2.4347 2.8193 2.4685 1.4278 4.6362 5.3454 4.6414 2.7232 1.0871 2.1453 3.4108 3.9064
C6 4.2599 5.0917 4.8886 3.7594 1.3835 1.4236 2.4347 2.8324 2.4443 4.8910 6.1532 5.8576 4.1003 2.1493 1.0856 2.1746 3.4246
C7 3.7594 4.8886 5.0917 4.2599 2.4347 1.4236 1.3835 2.4443 2.8324 4.1003 5.8576 6.1532 4.8910 3.4246 2.1746 1.0856 2.1493
C8 2.4994 3.7594 4.2599 3.7677 2.8193 2.4347 1.3835 1.4278 2.4685 2.7232 4.6414 5.3454 4.6362 3.9064 3.4108 2.1453 1.0871
C9 1.4278 2.4443 2.8324 2.4685 2.4685 2.8324 2.4443 1.4278 1.4383 2.1715 3.4297 3.9178 3.4492 3.4492 3.9178 3.4297 2.1715
C10 2.4685 2.8324 2.4443 1.4278 1.4278 2.4443 2.8324 2.4685 1.4383 3.4492 3.9178 3.4297 2.1715 2.1715 3.4297 3.9178 3.4492
H11 1.0871 2.1493 3.4246 3.9064 4.6362 4.8910 4.1003 2.7232 2.1715 3.4492 2.4797 4.3130 4.9935 5.5818 5.9588 4.8015 2.4942
H12 2.1453 1.0856 2.1746 3.4108 5.3454 6.1532 5.8576 4.6414 3.4297 3.9178 2.4797 2.4939 4.3130 5.9588 7.2219 6.7776 4.8015
H13 3.4108 2.1746 1.0856 2.1453 4.6414 5.8576 6.1532 5.3454 3.9178 3.4297 4.3130 2.4939 2.4797 4.8015 6.7776 7.2219 5.9588
H14 3.9064 3.4246 2.1493 1.0871 2.7232 4.1003 4.8910 4.6362 3.4492 2.1715 4.9935 4.3130 2.4797 2.4942 4.8015 5.9588 5.5818
H15 4.6362 4.8910 4.1003 2.7232 1.0871 2.1493 3.4246 3.9064 3.4492 2.1715 5.5818 5.9588 4.8015 2.4942 2.4797 4.3130 4.9935
H16 5.3454 6.1532 5.8576 4.6414 2.1453 1.0856 2.1746 3.4108 3.9178 3.4297 5.9588 7.2219 6.7776 4.8015 2.4797 2.4939 4.3130
H17 4.6414 5.8576 6.1532 5.3454 3.4108 2.1746 1.0856 2.1453 3.4297 3.9178 4.8015 6.7776 7.2219 5.9588 4.3130 2.4939 2.4797
H18 2.7232 4.1003 4.8910 4.6362 3.9064 3.4246 2.1493 1.0871 2.1715 3.4492 2.4942 4.8015 5.9588 5.5818 4.9935 4.3130 2.4797
Maximum atom distance is 7.2219Å 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 120.292 C1 C9 C8 122.155
C1 C9 C10 118.922 C2 C1 C9 120.786
C2 C3 C4 120.292 C3 C4 C10 120.786
C4 C10 C5 122.155 C4 C10 C9 118.922
C5 C6 C7 120.292 C5 C10 C9 118.922
C6 C5 C10 120.786 C6 C7 C8 120.292
C7 C8 C9 120.786 C8 C9 C10 118.922
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.173 C2 C1 H11 120.428
C2 C3 H13 119.535 C3 C2 H12 119.535
C3 C4 H14 120.428 C4 C3 H13 120.173
C5 C6 H16 120.173 C6 C5 H15 120.428
C6 C7 H17 119.535 C7 C6 H16 119.535
C7 C8 H18 120.428 C8 C7 H17 120.173
C9 C1 H11 118.786 C9 C8 H18 118.786
C10 C4 H14 118.786 C10 C5 H15 118.786

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