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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

wB97X-D/6-311G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2413 1.3964   1.3964 0.0000 1.2413
C2 0.0000 2.4225 0.7069   0.7069 0.0000 2.4225
C3 0.0000 2.4225 -0.7069   -0.7069 0.0000 2.4225
C4 0.0000 1.2413 -1.3964   -1.3964 0.0000 1.2413
C5 0.0000 -1.2413 -1.3964   -1.3964 0.0000 -1.2413
C6 0.0000 -2.4225 -0.7069   -0.7069 0.0000 -2.4225
C7 0.0000 -2.4225 0.7069   0.7069 0.0000 -2.4225
C8 0.0000 -1.2413 1.3964   1.3964 0.0000 -1.2413
C9 0.0000 0.0000 0.7103   0.7103 0.0000 0.0000
C10 0.0000 0.0000 -0.7103   -0.7103 0.0000 0.0000
H11 0.0000 1.2394 2.4826   2.4826 0.0000 1.2394
H12 0.0000 3.3663 1.2421   1.2421 0.0000 3.3663
H13 0.0000 3.3663 -1.2421   -1.2421 0.0000 3.3663
H14 0.0000 1.2394 -2.4826   -2.4826 0.0000 1.2394
H15 0.0000 -1.2394 -2.4826   -2.4826 0.0000 -1.2394
H16 0.0000 -3.3663 -1.2421   -1.2421 0.0000 -3.3663
H17 0.0000 -3.3663 1.2421   1.2421 0.0000 -3.3663
H18 0.0000 -1.2394 2.4826   2.4826 0.0000 -1.2394
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3677 2.4122 2.7927 3.7367 4.2246 3.7281 2.4826 1.4183 2.4452 1.0862 2.1306 3.3878 3.8790 4.6043 5.3096 4.6102 2.7081
C2 1.3677 1.4138 2.4122 4.2246 5.0470 4.8450 3.7281 2.4225 2.8066 2.1338 1.0850 2.1655 3.4018 4.8561 6.1081 5.8135 4.0697
C3 2.4122 1.4138 1.3677 3.7281 4.8450 5.0470 4.2246 2.8066 2.4225 3.4018 2.1655 1.0850 2.1338 4.0697 5.8135 6.1081 4.8561
C4 2.7927 2.4122 1.3677 2.4826 3.7281 4.2246 3.7367 2.4452 1.4183 3.8790 3.3878 2.1306 1.0862 2.7081 4.6102 5.3096 4.6043
C5 3.7367 4.2246 3.7281 2.4826 1.3677 2.4122 2.7927 2.4452 1.4183 4.6043 5.3096 4.6102 2.7081 1.0862 2.1306 3.3878 3.8790
C6 4.2246 5.0470 4.8450 3.7281 1.3677 1.4138 2.4122 2.8066 2.4225 4.8561 6.1081 5.8135 4.0697 2.1338 1.0850 2.1655 3.4018
C7 3.7281 4.8450 5.0470 4.2246 2.4122 1.4138 1.3677 2.4225 2.8066 4.0697 5.8135 6.1081 4.8561 3.4018 2.1655 1.0850 2.1338
C8 2.4826 3.7281 4.2246 3.7367 2.7927 2.4122 1.3677 1.4183 2.4452 2.7081 4.6102 5.3096 4.6043 3.8790 3.3878 2.1306 1.0862
C9 1.4183 2.4225 2.8066 2.4452 2.4452 2.8066 2.4225 1.4183 1.4207 2.1626 3.4081 3.8916 3.4250 3.4250 3.8916 3.4081 2.1626
C10 2.4452 2.8066 2.4225 1.4183 1.4183 2.4225 2.8066 2.4452 1.4207 3.4250 3.8916 3.4081 2.1626 2.1626 3.4081 3.8916 3.4250
H11 1.0862 2.1338 3.4018 3.8790 4.6043 4.8561 4.0697 2.7081 2.1626 3.4250 2.4622 4.2892 4.9652 5.5495 5.9233 4.7698 2.4787
H12 2.1306 1.0850 2.1655 3.3878 5.3096 6.1081 5.8135 4.6102 3.4081 3.8916 2.4622 2.4843 4.2892 5.9233 7.1763 6.7326 4.7698
H13 3.3878 2.1655 1.0850 2.1306 4.6102 5.8135 6.1081 5.3096 3.8916 3.4081 4.2892 2.4843 2.4622 4.7698 6.7326 7.1763 5.9233
H14 3.8790 3.4018 2.1338 1.0862 2.7081 4.0697 4.8561 4.6043 3.4250 2.1626 4.9652 4.2892 2.4622 2.4787 4.7698 5.9233 5.5495
H15 4.6043 4.8561 4.0697 2.7081 1.0862 2.1338 3.4018 3.8790 3.4250 2.1626 5.5495 5.9233 4.7698 2.4787 2.4622 4.2892 4.9652
H16 5.3096 6.1081 5.8135 4.6102 2.1306 1.0850 2.1655 3.3878 3.8916 3.4081 5.9233 7.1763 6.7326 4.7698 2.4622 2.4843 4.2892
H17 4.6102 5.8135 6.1081 5.3096 3.3878 2.1655 1.0850 2.1306 3.4081 3.8916 4.7698 6.7326 7.1763 5.9233 4.2892 2.4843 2.4622
H18 2.7081 4.0697 4.8561 4.6043 3.8790 3.4018 2.1338 1.0862 2.1626 3.4250 2.4787 4.7698 5.9233 5.5495 4.9652 4.2892 2.4622
Maximum atom distance is 7.1763Å 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 120.273 C1 C9 C8 122.145
C1 C9 C10 118.928 C2 C1 C9 120.800
C2 C3 C4 120.273 C3 C4 C10 120.800
C4 C10 C5 122.145 C4 C10 C9 118.928
C5 C6 C7 120.273 C5 C10 C9 118.928
C6 C5 C10 120.800 C6 C7 C8 120.273
C7 C8 C9 120.800 C8 C9 C10 118.928
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.169 C2 C1 H11 120.374
C2 C3 H13 119.559 C3 C2 H12 119.559
C3 C4 H14 120.374 C4 C3 H13 120.169
C5 C6 H16 120.169 C6 C5 H15 120.374
C6 C7 H17 119.559 C7 C6 H16 119.559
C7 C8 H18 120.374 C8 C7 H17 120.169
C9 C1 H11 118.826 C9 C8 H18 118.826
C10 C4 H14 118.826 C10 C5 H15 118.826

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