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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

M06-2X/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 1.3976   1.3976 0.0000 1.2413
C2 0.0000 2.4234 0.7077   0.7077 0.0000 2.4234
C3 0.0000 2.4234 -0.7077   -0.7077 0.0000 2.4234
C4 0.0000 1.2413 -1.3976   -1.3976 0.0000 1.2413
C5 0.0000 -1.2413 -1.3976   -1.3976 0.0000 -1.2413
C6 0.0000 -2.4234 -0.7077   -0.7077 0.0000 -2.4234
C7 0.0000 -2.4234 0.7077   0.7077 0.0000 -2.4234
C8 0.0000 -1.2413 1.3976   1.3976 0.0000 -1.2413
C9 0.0000 0.0000 0.7105   0.7105 0.0000 0.0000
C10 0.0000 0.0000 -0.7105   -0.7105 0.0000 0.0000
H11 0.0000 1.2368 2.4831   2.4831 0.0000 1.2368
H12 0.0000 3.3662 1.2430   1.2430 0.0000 3.3662
H13 0.0000 3.3662 -1.2430   -1.2430 0.0000 3.3662
H14 0.0000 1.2368 -2.4831   -2.4831 0.0000 1.2368
H15 0.0000 -1.2368 -2.4831   -2.4831 0.0000 -1.2368
H16 0.0000 -3.3662 -1.2430   -1.2430 0.0000 -3.3662
H17 0.0000 -3.3662 1.2430   1.2430 0.0000 -3.3662
H18 0.0000 -1.2368 2.4831   2.4831 0.0000 -1.2368
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3687 2.4145 2.7952 3.7385 4.2264 3.7291 2.4826 1.4188 2.4464 1.0855 2.1305 3.3894 3.8807 4.6044 5.3105 4.6101 2.7054
C2 1.3687 1.4155 2.4145 4.2264 5.0493 4.8468 3.7291 2.4234 2.8079 2.1354 1.0841 2.1666 3.4043 4.8557 6.1094 5.8143 4.0680
C3 2.4145 1.4155 1.3687 3.7291 4.8468 5.0493 4.2264 2.8079 2.4234 3.4043 2.1666 1.0841 2.1354 4.0680 5.8143 6.1094 4.8557
C4 2.7952 2.4145 1.3687 2.4826 3.7291 4.2264 3.7385 2.4464 1.4188 3.8807 3.3894 2.1305 1.0855 2.7054 4.6101 5.3105 4.6044
C5 3.7385 4.2264 3.7291 2.4826 1.3687 2.4145 2.7952 2.4464 1.4188 4.6044 5.3105 4.6101 2.7054 1.0855 2.1305 3.3894 3.8807
C6 4.2264 5.0493 4.8468 3.7291 1.3687 1.4155 2.4145 2.8079 2.4234 4.8557 6.1094 5.8143 4.0680 2.1354 1.0841 2.1666 3.4043
C7 3.7291 4.8468 5.0493 4.2264 2.4145 1.4155 1.3687 2.4234 2.8079 4.0680 5.8143 6.1094 4.8557 3.4043 2.1666 1.0841 2.1354
C8 2.4826 3.7291 4.2264 3.7385 2.7952 2.4145 1.3687 1.4188 2.4464 2.7054 4.6101 5.3105 4.6044 3.8807 3.3894 2.1305 1.0855
C9 1.4188 2.4234 2.8079 2.4464 2.4464 2.8079 2.4234 1.4188 1.4210 2.1614 3.4081 3.8920 3.4247 3.4247 3.8920 3.4081 2.1614
C10 2.4464 2.8079 2.4234 1.4188 1.4188 2.4234 2.8079 2.4464 1.4210 3.4247 3.8920 3.4081 2.1614 2.1614 3.4081 3.8920 3.4247
H11 1.0855 2.1354 3.4043 3.8807 4.6044 4.8557 4.0680 2.7054 2.1614 3.4247 2.4642 4.2916 4.9661 5.5480 5.9221 4.7671 2.4735
H12 2.1305 1.0841 2.1666 3.3894 5.3105 6.1094 5.8143 4.6101 3.4081 3.8920 2.4642 2.4860 4.2916 5.9221 7.1768 6.7324 4.7671
H13 3.3894 2.1666 1.0841 2.1305 4.6101 5.8143 6.1094 5.3105 3.8920 3.4081 4.2916 2.4860 2.4642 4.7671 6.7324 7.1768 5.9221
H14 3.8807 3.4043 2.1354 1.0855 2.7054 4.0680 4.8557 4.6044 3.4247 2.1614 4.9661 4.2916 2.4642 2.4735 4.7671 5.9221 5.5480
H15 4.6044 4.8557 4.0680 2.7054 1.0855 2.1354 3.4043 3.8807 3.4247 2.1614 5.5480 5.9221 4.7671 2.4735 2.4642 4.2916 4.9661
H16 5.3105 6.1094 5.8143 4.6101 2.1305 1.0841 2.1666 3.3894 3.8920 3.4081 5.9221 7.1768 6.7324 4.7671 2.4642 2.4860 4.2916
H17 4.6101 5.8143 6.1094 5.3105 3.3894 2.1666 1.0841 2.1305 3.4081 3.8920 4.7671 6.7324 7.1768 5.9221 4.2916 2.4860 2.4642
H18 2.7054 4.0680 4.8557 4.6044 3.8807 3.4043 2.1354 1.0855 2.1614 3.4247 2.4735 4.7671 5.9221 5.5480 4.9661 4.2916 2.4642
Maximum atom distance is 7.1768Å 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 120.267 C1 C9 C8 122.067
C1 C9 C10 118.967 C2 C1 C9 120.766
C2 C3 C4 120.267 C3 C4 C10 120.766
C4 C10 C5 122.067 C4 C10 C9 118.967
C5 C6 C7 120.267 C5 C10 C9 118.967
C6 C5 C10 120.766 C6 C7 C8 120.267
C7 C8 C9 120.766 C8 C9 C10 118.967
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.149 C2 C1 H11 120.507
C2 C3 H13 119.585 C3 C2 H12 119.585
C3 C4 H14 120.507 C4 C3 H13 120.149
C5 C6 H16 120.149 C6 C5 H15 120.507
C6 C7 H17 119.585 C7 C6 H16 119.585
C7 C8 H18 120.507 C8 C7 H17 120.149
C9 C1 H11 118.727 C9 C8 H18 118.727
C10 C4 H14 118.727 C10 C5 H15 118.727

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