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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

BLYP/6-31G(2df,p)


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2503 1.4093   1.4093 0.0000 1.2503
C2 0.0000 2.4460 0.7110   0.7110 0.0000 2.4460
C3 0.0000 2.4460 -0.7110   -0.7110 0.0000 2.4460
C4 0.0000 1.2503 -1.4093   -1.4093 0.0000 1.2503
C5 0.0000 -1.2503 -1.4093   -1.4093 0.0000 -1.2503
C6 0.0000 -2.4460 -0.7110   -0.7110 0.0000 -2.4460
C7 0.0000 -2.4460 0.7110   0.7110 0.0000 -2.4460
C8 0.0000 -1.2503 1.4093   1.4093 0.0000 -1.2503
C9 0.0000 0.0000 0.7227   0.7227 0.0000 0.0000
C10 0.0000 0.0000 -0.7227   -0.7227 0.0000 0.0000
H11 0.0000 1.2464 2.5023   2.5023 0.0000 1.2464
H12 0.0000 3.3956 1.2499   1.2499 0.0000 3.3956
H13 0.0000 3.3956 -1.2499   -1.2499 0.0000 3.3956
H14 0.0000 1.2464 -2.5023   -2.5023 0.0000 1.2464
H15 0.0000 -1.2464 -2.5023   -2.5023 0.0000 -1.2464
H16 0.0000 -3.3956 -1.2499   -1.2499 0.0000 -3.3956
H17 0.0000 -3.3956 1.2499   1.2499 0.0000 -3.3956
H18 0.0000 -1.2464 2.5023   2.5023 0.0000 -1.2464
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3846 2.4342 2.8186 3.7680 4.2613 3.7617 2.5007 1.4264 2.4716 1.0930 2.1512 3.4167 3.9116 4.6405 5.3532 4.6487 2.7255
C2 1.3846 1.4221 2.4342 4.2613 5.0944 4.8919 3.7617 2.4460 2.8352 2.1558 1.0919 2.1788 3.4299 4.8948 6.1619 5.8664 4.1039
C3 2.4342 1.4221 1.3846 3.7617 4.8919 5.0944 4.2613 2.8352 2.4460 3.4299 2.1788 1.0919 2.1558 4.1039 5.8664 6.1619 4.8948
C4 2.8186 2.4342 1.3846 2.5007 3.7617 4.2613 3.7680 2.4716 1.4264 3.9116 3.4167 2.1512 1.0930 2.7255 4.6487 5.3532 4.6405
C5 3.7680 4.2613 3.7617 2.5007 1.3846 2.4342 2.8186 2.4716 1.4264 4.6405 5.3532 4.6487 2.7255 1.0930 2.1512 3.4167 3.9116
C6 4.2613 5.0944 4.8919 3.7617 1.3846 1.4221 2.4342 2.8352 2.4460 4.8948 6.1619 5.8664 4.1039 2.1558 1.0919 2.1788 3.4299
C7 3.7617 4.8919 5.0944 4.2613 2.4342 1.4221 1.3846 2.4460 2.8352 4.1039 5.8664 6.1619 4.8948 3.4299 2.1788 1.0919 2.1558
C8 2.5007 3.7617 4.2613 3.7680 2.8186 2.4342 1.3846 1.4264 2.4716 2.7255 4.6487 5.3532 4.6405 3.9116 3.4167 2.1512 1.0930
C9 1.4264 2.4460 2.8352 2.4716 2.4716 2.8352 2.4460 1.4264 1.4455 2.1726 3.4363 3.9270 3.4575 3.4575 3.9270 3.4363 2.1726
C10 2.4716 2.8352 2.4460 1.4264 1.4264 2.4460 2.8352 2.4716 1.4455 3.4575 3.9270 3.4363 2.1726 2.1726 3.4363 3.9270 3.4575
H11 1.0930 2.1558 3.4299 3.9116 4.6405 4.8948 4.1039 2.7255 2.1726 3.4575 2.4874 4.3241 5.0045 5.5910 5.9689 4.8080 2.4928
H12 2.1512 1.0919 2.1788 3.4167 5.3532 6.1619 5.8664 4.6487 3.4363 3.9270 2.4874 2.4999 4.3241 5.9689 7.2367 6.7912 4.8080
H13 3.4167 2.1788 1.0919 2.1512 4.6487 5.8664 6.1619 5.3532 3.9270 3.4363 4.3241 2.4999 2.4874 4.8080 6.7912 7.2367 5.9689
H14 3.9116 3.4299 2.1558 1.0930 2.7255 4.1039 4.8948 4.6405 3.4575 2.1726 5.0045 4.3241 2.4874 2.4928 4.8080 5.9689 5.5910
H15 4.6405 4.8948 4.1039 2.7255 1.0930 2.1558 3.4299 3.9116 3.4575 2.1726 5.5910 5.9689 4.8080 2.4928 2.4874 4.3241 5.0045
H16 5.3532 6.1619 5.8664 4.6487 2.1512 1.0919 2.1788 3.4167 3.9270 3.4363 5.9689 7.2367 6.7912 4.8080 2.4874 2.4999 4.3241
H17 4.6487 5.8664 6.1619 5.3532 3.4167 2.1788 1.0919 2.1512 3.4363 3.9270 4.8080 6.7912 7.2367 5.9689 4.3241 2.4999 2.4874
H18 2.7255 4.1039 4.8948 4.6405 3.9116 3.4299 2.1558 1.0930 2.1726 3.4575 2.4928 4.8080 5.9689 5.5910 5.0045 4.3241 2.4874
Maximum atom distance is 7.2367Å 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 120.286 C1 C9 C8 122.457
C1 C9 C10 118.772 C2 C1 C9 120.943
C2 C3 C4 120.286 C3 C4 C10 120.943
C4 C10 C5 122.457 C4 C10 C9 118.772
C5 C6 C7 120.286 C5 C10 C9 118.772
C6 C5 C10 120.943 C6 C7 C8 120.286
C7 C8 C9 120.943 C8 C9 C10 118.772
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.139 C2 C1 H11 120.491
C2 C3 H13 119.575 C3 C2 H12 119.575
C3 C4 H14 120.491 C4 C3 H13 120.139
C5 C6 H16 120.139 C6 C5 H15 120.491
C6 C7 H17 119.575 C7 C6 H16 119.575
C7 C8 H18 120.491 C8 C7 H17 120.139
C9 C1 H11 118.566 C9 C8 H18 118.566
C10 C4 H14 118.566 C10 C5 H15 118.566

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