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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

HF/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 1.2409 1.3900   1.3900 0.0000 1.2409
C2 0.0000 2.4115 0.7074   0.7074 0.0000 2.4115
C3 0.0000 2.4115 -0.7074   -0.7074 0.0000 2.4115
C4 0.0000 1.2409 -1.3900   -1.3900 0.0000 1.2409
C5 0.0000 -1.2409 -1.3900   -1.3900 0.0000 -1.2409
C6 0.0000 -2.4115 -0.7074   -0.7074 0.0000 -2.4115
C7 0.0000 -2.4115 0.7074   0.7074 0.0000 -2.4115
C8 0.0000 -1.2409 1.3900   1.3900 0.0000 -1.2409
C9 0.0000 0.0000 0.7032   0.7032 0.0000 0.0000
C10 0.0000 0.0000 -0.7032   -0.7032 0.0000 0.0000
H11 0.0000 1.2379 2.4662   2.4662 0.0000 1.2379
H12 0.0000 3.3476 1.2367   1.2367 0.0000 3.3476
H13 0.0000 3.3476 -1.2367   -1.2367 0.0000 3.3476
H14 0.0000 1.2379 -2.4662   -2.4662 0.0000 1.2379
H15 0.0000 -1.2379 -2.4662   -2.4662 0.0000 -1.2379
H16 0.0000 -3.3476 -1.2367   -1.2367 0.0000 -3.3476
H17 0.0000 -3.3476 1.2367   1.2367 0.0000 -3.3476
H18 0.0000 -1.2379 2.4662   2.4662 0.0000 -1.2379
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3551 2.4020 2.7801 3.7267 4.2118 3.7157 2.4819 1.4183 2.4334 1.0761 2.1122 3.3672 3.8562 4.5842 5.2872 4.5911 2.7024
C2 1.3551 1.4148 2.4020 4.2118 5.0262 4.8230 3.7157 2.4115 2.7938 2.1144 1.0754 2.1578 3.3836 4.8363 6.0784 5.7834 4.0511
C3 2.4020 1.4148 1.3551 3.7157 4.8230 5.0262 4.2118 2.7938 2.4115 3.3836 2.1578 1.0754 2.1144 4.0511 5.7834 6.0784 4.8363
C4 2.7801 2.4020 1.3551 2.4819 3.7157 4.2118 3.7267 2.4334 1.4183 3.8562 3.3672 2.1122 1.0761 2.7024 4.5911 5.2872 4.5842
C5 3.7267 4.2118 3.7157 2.4819 1.3551 2.4020 2.7801 2.4334 1.4183 4.5842 5.2872 4.5911 2.7024 1.0761 2.1122 3.3672 3.8562
C6 4.2118 5.0262 4.8230 3.7157 1.3551 1.4148 2.4020 2.7938 2.4115 4.8363 6.0784 5.7834 4.0511 2.1144 1.0754 2.1578 3.3836
C7 3.7157 4.8230 5.0262 4.2118 2.4020 1.4148 1.3551 2.4115 2.7938 4.0511 5.7834 6.0784 4.8363 3.3836 2.1578 1.0754 2.1144
C8 2.4819 3.7157 4.2118 3.7267 2.7801 2.4020 1.3551 1.4183 2.4334 2.7024 4.5911 5.2872 4.5842 3.8562 3.3672 2.1122 1.0761
C9 1.4183 2.4115 2.7938 2.4334 2.4334 2.7938 2.4115 1.4183 1.4064 2.1542 3.3899 3.8691 3.4026 3.4026 3.8691 3.3899 2.1542
C10 2.4334 2.7938 2.4115 1.4183 1.4183 2.4115 2.7938 2.4334 1.4064 3.4026 3.8691 3.3899 2.1542 2.1542 3.3899 3.8691 3.4026
H11 1.0761 2.1144 3.3836 3.8562 4.5842 4.8363 4.0511 2.7024 2.1542 3.4026 2.4418 4.2617 4.9323 5.5189 5.8940 4.7475 2.4759
H12 2.1122 1.0754 2.1578 3.3672 5.2872 6.0784 5.7834 4.5911 3.3899 3.8691 2.4418 2.4735 4.2617 5.8940 7.1375 6.6952 4.7475
H13 3.3672 2.1578 1.0754 2.1122 4.5911 5.7834 6.0784 5.2872 3.8691 3.3899 4.2617 2.4735 2.4418 4.7475 6.6952 7.1375 5.8940
H14 3.8562 3.3836 2.1144 1.0761 2.7024 4.0511 4.8363 4.5842 3.4026 2.1542 4.9323 4.2617 2.4418 2.4759 4.7475 5.8940 5.5189
H15 4.5842 4.8363 4.0511 2.7024 1.0761 2.1144 3.3836 3.8562 3.4026 2.1542 5.5189 5.8940 4.7475 2.4759 2.4418 4.2617 4.9323
H16 5.2872 6.0784 5.7834 4.5911 2.1122 1.0754 2.1578 3.3672 3.8691 3.3899 5.8940 7.1375 6.6952 4.7475 2.4418 2.4735 4.2617
H17 4.5911 5.7834 6.0784 5.2872 3.3672 2.1578 1.0754 2.1122 3.3899 3.8691 4.7475 6.6952 7.1375 5.8940 4.2617 2.4735 2.4418
H18 2.7024 4.0511 4.8363 4.5842 3.8562 3.3836 2.1144 1.0761 2.1542 3.4026 2.4759 4.7475 5.8940 5.5189 4.9323 4.2617 2.4418
Maximum atom distance is 7.1375Å 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 120.250 C1 C9 C8 122.074
C1 C9 C10 118.963 C2 C1 C9 120.787
C2 C3 C4 120.250 C3 C4 C10 120.787
C4 C10 C5 122.074 C4 C10 C9 118.963
C5 C6 C7 120.250 C5 C10 C9 118.963
C6 C5 C10 120.787 C6 C7 C8 120.250
C7 C8 C9 120.787 C8 C9 C10 118.963
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.264 C2 C1 H11 120.410
C2 C3 H13 119.487 C3 C2 H12 119.487
C3 C4 H14 120.410 C4 C3 H13 120.264
C5 C6 H16 120.264 C6 C5 H15 120.410
C6 C7 H17 119.487 C7 C6 H16 119.487
C7 C8 H18 120.410 C8 C7 H17 120.264
C9 C1 H11 118.803 C9 C8 H18 118.803
C10 C4 H14 118.803 C10 C5 H15 118.803

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