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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

CCSD/cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2536 1.4111   1.4111 0.0000 1.2536
C2 0.0000 2.4487 0.7152   0.7152 0.0000 2.4487
C3 0.0000 2.4487 -0.7152   -0.7152 0.0000 2.4487
C4 0.0000 1.2536 -1.4111   -1.4111 0.0000 1.2536
C5 0.0000 -1.2536 -1.4111   -1.4111 0.0000 -1.2536
C6 0.0000 -2.4487 -0.7152   -0.7152 0.0000 -2.4487
C7 0.0000 -2.4487 0.7152   0.7152 0.0000 -2.4487
C8 0.0000 -1.2536 1.4111   1.4111 0.0000 -1.2536
C9 0.0000 0.0000 0.7146   0.7146 0.0000 0.0000
C10 0.0000 0.0000 -0.7146   -0.7146 0.0000 0.0000
H11 0.0000 1.2485 2.5077   2.5077 0.0000 1.2485
H12 0.0000 3.4013 1.2568   1.2568 0.0000 3.4013
H13 0.0000 3.4013 -1.2568   -1.2568 0.0000 3.4013
H14 0.0000 1.2485 -2.5077   -2.5077 0.0000 1.2485
H15 0.0000 -1.2485 -2.5077   -2.5077 0.0000 -1.2485
H16 0.0000 -3.4013 -1.2568   -1.2568 0.0000 -3.4013
H17 0.0000 -3.4013 1.2568   1.2568 0.0000 -3.4013
H18 0.0000 -1.2485 2.5077   2.5077 0.0000 -1.2485
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3830 2.4392 2.8222 3.7751 4.2695 3.7672 2.5072 1.4341 2.4679 1.0966 2.1533 3.4250 3.9189 4.6495 5.3653 4.6575 2.7318
C2 1.3830 1.4305 2.4392 4.2695 5.1021 4.8975 3.7672 2.4487 2.8356 2.1572 1.0958 2.1901 3.4392 4.9048 6.1735 5.8751 4.1088
C3 2.4392 1.4305 1.3830 3.7672 4.8975 5.1021 4.2695 2.8356 2.4487 3.4392 2.1901 1.0958 2.1572 4.1088 5.8751 6.1735 4.9048
C4 2.8222 2.4392 1.3830 2.5072 3.7672 4.2695 3.7751 2.4679 1.4341 3.9189 3.4250 2.1533 1.0966 2.7318 4.6575 5.3653 4.6495
C5 3.7751 4.2695 3.7672 2.5072 1.3830 2.4392 2.8222 2.4679 1.4341 4.6495 5.3653 4.6575 2.7318 1.0966 2.1533 3.4250 3.9189
C6 4.2695 5.1021 4.8975 3.7672 1.3830 1.4305 2.4392 2.8356 2.4487 4.9048 6.1735 5.8751 4.1088 2.1572 1.0958 2.1901 3.4392
C7 3.7672 4.8975 5.1021 4.2695 2.4392 1.4305 1.3830 2.4487 2.8356 4.1088 5.8751 6.1735 4.9048 3.4392 2.1901 1.0958 2.1572
C8 2.5072 3.7672 4.2695 3.7751 2.8222 2.4392 1.3830 1.4341 2.4679 2.7318 4.6575 5.3653 4.6495 3.9189 3.4250 2.1533 1.0966
C9 1.4341 2.4487 2.8356 2.4679 2.4679 2.8356 2.4487 1.4341 1.4293 2.1849 3.4443 3.9314 3.4558 3.4558 3.9314 3.4443 2.1849
C10 2.4679 2.8356 2.4487 1.4341 1.4341 2.4487 2.8356 2.4679 1.4293 3.4558 3.9314 3.4443 2.1849 2.1849 3.4443 3.9314 3.4558
H11 1.0966 2.1572 3.4392 3.9189 4.6495 4.9048 4.1088 2.7318 2.1849 3.4558 2.4899 4.3366 5.0155 5.6026 5.9827 4.8151 2.4969
H12 2.1533 1.0958 2.1901 3.4250 5.3653 6.1735 5.8751 4.6575 3.4443 3.9314 2.4899 2.5136 4.3366 5.9827 7.2522 6.8027 4.8151
H13 3.4250 2.1901 1.0958 2.1533 4.6575 5.8751 6.1735 5.3653 3.9314 3.4443 4.3366 2.5136 2.4899 4.8151 6.8027 7.2522 5.9827
H14 3.9189 3.4392 2.1572 1.0966 2.7318 4.1088 4.9048 4.6495 3.4558 2.1849 5.0155 4.3366 2.4899 2.4969 4.8151 5.9827 5.6026
H15 4.6495 4.9048 4.1088 2.7318 1.0966 2.1572 3.4392 3.9189 3.4558 2.1849 5.6026 5.9827 4.8151 2.4969 2.4899 4.3366 5.0155
H16 5.3653 6.1735 5.8751 4.6575 2.1533 1.0958 2.1901 3.4250 3.9314 3.4443 5.9827 7.2522 6.8027 4.8151 2.4899 2.5136 4.3366
H17 4.6575 5.8751 6.1735 5.3653 3.4250 2.1901 1.0958 2.1533 3.4443 3.9314 4.8151 6.8027 7.2522 5.9827 4.3366 2.5136 2.4899
H18 2.7318 4.1088 4.9048 4.6495 3.9189 3.4392 2.1572 1.0966 2.1849 3.4558 2.4969 4.8151 5.9827 5.6026 5.0155 4.3366 2.4899
Maximum atom distance is 7.2522Å 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 120.210 C1 C9 C8 121.888
C1 C9 C10 119.056 C2 C1 C9 120.734
C2 C3 C4 120.210 C3 C4 C10 120.734
C4 C10 C5 121.888 C4 C10 C9 119.056
C5 C6 C7 120.210 C5 C10 C9 119.056
C6 C5 C10 120.734 C6 C7 C8 120.210
C7 C8 C9 120.734 C8 C9 C10 119.056
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.172 C2 C1 H11 120.479
C2 C3 H13 119.618 C3 C2 H12 119.618
C3 C4 H14 120.479 C4 C3 H13 120.172
C5 C6 H16 120.172 C6 C5 H15 120.479
C6 C7 H17 119.618 C7 C6 H16 119.618
C7 C8 H18 120.479 C8 C7 H17 120.172
C9 C1 H11 118.787 C9 C8 H18 118.787
C10 C4 H14 118.787 C10 C5 H15 118.787

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