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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

B1B95/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2394 1.3971   1.3971 0.0000 1.2394
C2 0.0000 2.4239 0.7059   0.7059 0.0000 2.4239
C3 0.0000 2.4239 -0.7059   -0.7059 0.0000 2.4239
C4 0.0000 1.2394 -1.3971   -1.3971 0.0000 1.2394
C5 0.0000 -1.2394 -1.3971   -1.3971 0.0000 -1.2394
C6 0.0000 -2.4239 -0.7059   -0.7059 0.0000 -2.4239
C7 0.0000 -2.4239 0.7059   0.7059 0.0000 -2.4239
C8 0.0000 -1.2394 1.3971   1.3971 0.0000 -1.2394
C9 0.0000 0.0000 0.7132   0.7132 0.0000 0.0000
C10 0.0000 0.0000 -0.7132   -0.7132 0.0000 0.0000
H11 0.0000 1.2350 2.4836   2.4836 0.0000 1.2350
H12 0.0000 3.3675 1.2422   1.2422 0.0000 3.3675
H13 0.0000 3.3675 -1.2422   -1.2422 0.0000 3.3675
H14 0.0000 1.2350 -2.4836   -2.4836 0.0000 1.2350
H15 0.0000 -1.2350 -2.4836   -2.4836 0.0000 -1.2350
H16 0.0000 -3.3675 -1.2422   -1.2422 0.0000 -3.3675
H17 0.0000 -3.3675 1.2422   1.2422 0.0000 -3.3675
H18 0.0000 -1.2350 2.4836   2.4836 0.0000 -1.2350
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3714 2.4137 2.7942 3.7352 4.2240 3.7279 2.4787 1.4156 2.4473 1.0865 2.1338 3.3904 3.8807 4.6024 5.3093 4.6094 2.7024
C2 1.3714 1.4118 2.4137 4.2240 5.0492 4.8478 3.7279 2.4239 2.8087 2.1386 1.0854 2.1646 3.4039 4.8539 6.1103 5.8162 4.0679
C3 2.4137 1.4118 1.3714 3.7279 4.8478 5.0492 4.2240 2.8087 2.4239 3.4039 2.1646 1.0854 2.1386 4.0679 5.8162 6.1103 4.8539
C4 2.7942 2.4137 1.3714 2.4787 3.7279 4.2240 3.7352 2.4473 1.4156 3.8807 3.3904 2.1338 1.0865 2.7024 4.6094 5.3093 4.6024
C5 3.7352 4.2240 3.7279 2.4787 1.3714 2.4137 2.7942 2.4473 1.4156 4.6024 5.3093 4.6094 2.7024 1.0865 2.1338 3.3904 3.8807
C6 4.2240 5.0492 4.8478 3.7279 1.3714 1.4118 2.4137 2.8087 2.4239 4.8539 6.1103 5.8162 4.0679 2.1386 1.0854 2.1646 3.4039
C7 3.7279 4.8478 5.0492 4.2240 2.4137 1.4118 1.3714 2.4239 2.8087 4.0679 5.8162 6.1103 4.8539 3.4039 2.1646 1.0854 2.1386
C8 2.4787 3.7279 4.2240 3.7352 2.7942 2.4137 1.3714 1.4156 2.4473 2.7024 4.6094 5.3093 4.6024 3.8807 3.3904 2.1338 1.0865
C9 1.4156 2.4239 2.8087 2.4473 2.4473 2.8087 2.4239 1.4156 1.4263 2.1586 3.4088 3.8940 3.4270 3.4270 3.8940 3.4088 2.1586
C10 2.4473 2.8087 2.4239 1.4156 1.4156 2.4239 2.8087 2.4473 1.4263 3.4270 3.8940 3.4088 2.1586 2.1586 3.4088 3.8940 3.4270
H11 1.0865 2.1386 3.4039 3.8807 4.6024 4.8539 4.0679 2.7024 2.1586 3.4270 2.4675 4.2929 4.9671 5.5474 5.9215 4.7670 2.4700
H12 2.1338 1.0854 2.1646 3.3904 5.3093 6.1103 5.8162 4.6094 3.4088 3.8940 2.4675 2.4845 4.2929 5.9215 7.1786 6.7350 4.7670
H13 3.3904 2.1646 1.0854 2.1338 4.6094 5.8162 6.1103 5.3093 3.8940 3.4088 4.2929 2.4845 2.4675 4.7670 6.7350 7.1786 5.9215
H14 3.8807 3.4039 2.1386 1.0865 2.7024 4.0679 4.8539 4.6024 3.4270 2.1586 4.9671 4.2929 2.4675 2.4700 4.7670 5.9215 5.5474
H15 4.6024 4.8539 4.0679 2.7024 1.0865 2.1386 3.4039 3.8807 3.4270 2.1586 5.5474 5.9215 4.7670 2.4700 2.4675 4.2929 4.9671
H16 5.3093 6.1103 5.8162 4.6094 2.1338 1.0854 2.1646 3.3904 3.8940 3.4088 5.9215 7.1786 6.7350 4.7670 2.4675 2.4845 4.2929
H17 4.6094 5.8162 6.1103 5.3093 3.3904 2.1646 1.0854 2.1338 3.4088 3.8940 4.7670 6.7350 7.1786 5.9215 4.2929 2.4845 2.4675
H18 2.7024 4.0679 4.8539 4.6024 3.8807 3.4039 2.1386 1.0865 2.1586 3.4270 2.4700 4.7670 5.9215 5.5474 4.9671 4.2929 2.4675
Maximum atom distance is 7.1786Å 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 120.264 C1 C9 C8 122.214
C1 C9 C10 118.893 C2 C1 C9 120.843
C2 C3 C4 120.264 C3 C4 C10 120.843
C4 C10 C5 122.214 C4 C10 C9 118.893
C5 C6 C7 120.264 C5 C10 C9 118.893
C6 C5 C10 120.843 C6 C7 C8 120.264
C7 C8 C9 120.843 C8 C9 C10 118.893
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.124 C2 C1 H11 120.493
C2 C3 H13 119.612 C3 C2 H12 119.612
C3 C4 H14 120.493 C4 C3 H13 120.124
C5 C6 H16 120.124 C6 C5 H15 120.493
C6 C7 H17 119.612 C7 C6 H16 119.612
C7 C8 H18 120.493 C8 C7 H17 120.124
C9 C1 H11 118.665 C9 C8 H18 118.665
C10 C4 H14 118.665 C10 C5 H15 118.665

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