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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

B1B95/6-31+G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2402 1.3980   1.3980 0.0000 1.2402
C2 0.0000 2.4260 0.7064   0.7064 0.0000 2.4260
C3 0.0000 2.4260 -0.7064   -0.7064 0.0000 2.4260
C4 0.0000 1.2402 -1.3980   -1.3980 0.0000 1.2402
C5 0.0000 -1.2402 -1.3980   -1.3980 0.0000 -1.2402
C6 0.0000 -2.4260 -0.7064   -0.7064 0.0000 -2.4260
C7 0.0000 -2.4260 0.7064   0.7064 0.0000 -2.4260
C8 0.0000 -1.2402 1.3980   1.3980 0.0000 -1.2402
C9 0.0000 0.0000 0.7134   0.7134 0.0000 0.0000
C10 0.0000 0.0000 -0.7134   -0.7134 0.0000 0.0000
H11 0.0000 1.2370 2.4840   2.4840 0.0000 1.2370
H12 0.0000 3.3688 1.2432   1.2432 0.0000 3.3688
H13 0.0000 3.3688 -1.2432   -1.2432 0.0000 3.3688
H14 0.0000 1.2370 -2.4840   -2.4840 0.0000 1.2370
H15 0.0000 -1.2370 -2.4840   -2.4840 0.0000 -1.2370
H16 0.0000 -3.3688 -1.2432   -1.2432 0.0000 -3.3688
H17 0.0000 -3.3688 1.2432   1.2432 0.0000 -3.3688
H18 0.0000 -1.2370 2.4840   2.4840 0.0000 -1.2370
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3728 2.4156 2.7961 3.7378 4.2273 3.7309 2.4805 1.4166 2.4488 1.0859 2.1342 3.3922 3.8820 4.6051 5.3121 4.6116 2.7048
C2 1.3728 1.4129 2.4156 4.2273 5.0536 4.8521 3.7309 2.4261 2.8110 2.1386 1.0848 2.1656 3.4048 4.8576 6.1140 5.8196 4.0716
C3 2.4156 1.4129 1.3728 3.7309 4.8521 5.0536 4.2273 2.8110 2.4261 3.4048 2.1656 1.0848 2.1386 4.0716 5.8196 6.1140 4.8576
C4 2.7961 2.4156 1.3728 2.4805 3.7309 4.2273 3.7378 2.4488 1.4166 3.8820 3.3922 2.1342 1.0859 2.7048 4.6116 5.3121 4.6051
C5 3.7378 4.2273 3.7309 2.4805 1.3728 2.4156 2.7961 2.4488 1.4166 4.6051 5.3121 4.6116 2.7048 1.0859 2.1342 3.3922 3.8820
C6 4.2273 5.0536 4.8521 3.7309 1.3728 1.4129 2.4156 2.8110 2.4261 4.8576 6.1140 5.8196 4.0716 2.1386 1.0848 2.1656 3.4048
C7 3.7309 4.8521 5.0536 4.2273 2.4156 1.4129 1.3728 2.4261 2.8110 4.0716 5.8196 6.1140 4.8576 3.4048 2.1656 1.0848 2.1386
C8 2.4805 3.7309 4.2273 3.7378 2.7961 2.4156 1.3728 1.4166 2.4488 2.7048 4.6116 5.3121 4.6051 3.8820 3.3922 2.1342 1.0859
C9 1.4166 2.4261 2.8110 2.4488 2.4488 2.8110 2.4261 1.4166 1.4269 2.1599 3.4102 3.8958 3.4284 3.4284 3.8958 3.4102 2.1599
C10 2.4488 2.8110 2.4261 1.4166 1.4166 2.4261 2.8110 2.4488 1.4269 3.4284 3.8958 3.4102 2.1599 2.1599 3.4102 3.8958 3.4284
H11 1.0859 2.1386 3.4048 3.8820 4.6051 4.8576 4.0716 2.7048 2.1599 3.4284 2.4666 4.2937 4.9680 5.5499 5.9249 4.7700 2.4740
H12 2.1342 1.0848 2.1656 3.3922 5.3121 6.1140 5.8196 4.6116 3.4102 3.8958 2.4666 2.4863 4.2937 5.9249 7.1817 6.7375 4.7700
H13 3.3922 2.1656 1.0848 2.1342 4.6116 5.8196 6.1140 5.3121 3.8958 3.4102 4.2937 2.4863 2.4666 4.7700 6.7375 7.1817 5.9249
H14 3.8820 3.4048 2.1386 1.0859 2.7048 4.0716 4.8576 4.6051 3.4284 2.1599 4.9680 4.2937 2.4666 2.4740 4.7700 5.9249 5.5499
H15 4.6051 4.8576 4.0716 2.7048 1.0859 2.1386 3.4048 3.8820 3.4284 2.1599 5.5499 5.9249 4.7700 2.4740 2.4666 4.2937 4.9680
H16 5.3121 6.1140 5.8196 4.6116 2.1342 1.0848 2.1656 3.3922 3.8958 3.4102 5.9249 7.1817 6.7375 4.7700 2.4666 2.4863 4.2937
H17 4.6116 5.8196 6.1140 5.3121 3.3922 2.1656 1.0848 2.1342 3.4102 3.8958 4.7700 6.7375 7.1817 5.9249 4.2937 2.4863 2.4666
H18 2.7048 4.0716 4.8576 4.6051 3.8820 3.4048 2.1386 1.0859 2.1599 3.4284 2.4740 4.7700 5.9249 5.5499 4.9680 4.2937 2.4666
Maximum atom distance is 7.1817Å 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 120.252 C1 C9 C8 122.202
C1 C9 C10 118.899 C2 C1 C9 120.849
C2 C3 C4 120.252 C3 C4 C10 120.849
C4 C10 C5 122.202 C4 C10 C9 118.899
C5 C6 C7 120.252 C5 C10 C9 118.899
C6 C5 C10 120.849 C6 C7 C8 120.252
C7 C8 C9 120.849 C8 C9 C10 118.899
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.093 C2 C1 H11 120.422
C2 C3 H13 119.654 C3 C2 H12 119.654
C3 C4 H14 120.422 C4 C3 H13 120.093
C5 C6 H16 120.093 C6 C5 H15 120.422
C6 C7 H17 119.654 C7 C6 H16 119.654
C7 C8 H18 120.422 C8 C7 H17 120.093
C9 C1 H11 118.729 C9 C8 H18 118.729
C10 C4 H14 118.729 C10 C5 H15 118.729

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