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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/CEP-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2565 1.4208   1.4208 0.0000 1.2565
C2 0.0000 2.4627 0.7173   0.7173 0.0000 2.4627
C3 0.0000 2.4627 -0.7173   -0.7173 0.0000 2.4627
C4 0.0000 1.2565 -1.4208   -1.4208 0.0000 1.2565
C5 0.0000 -1.2565 -1.4208   -1.4208 0.0000 -1.2565
C6 0.0000 -2.4627 -0.7173   -0.7173 0.0000 -2.4627
C7 0.0000 -2.4627 0.7173   0.7173 0.0000 -2.4627
C8 0.0000 -1.2565 1.4208   1.4208 0.0000 -1.2565
C9 0.0000 0.0000 0.7241   0.7241 0.0000 0.0000
C10 0.0000 0.0000 -0.7241   -0.7241 0.0000 0.0000
H11 0.0000 1.2525 2.5147   2.5147 0.0000 1.2525
H12 0.0000 3.4125 1.2587   1.2587 0.0000 3.4125
H13 0.0000 3.4125 -1.2587   -1.2587 0.0000 3.4125
H14 0.0000 1.2525 -2.5147   -2.5147 0.0000 1.2525
H15 0.0000 -1.2525 -2.5147   -2.5147 0.0000 -1.2525
H16 0.0000 -3.4125 -1.2587   -1.2587 0.0000 -3.4125
H17 0.0000 -3.4125 1.2587   1.2587 0.0000 -3.4125
H18 0.0000 -1.2525 2.5147   2.5147 0.0000 -1.2525
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3964 2.4548 2.8415 3.7933 4.2899 3.7851 2.5129 1.4367 2.4858 1.0939 2.1621 3.4392 3.9355 4.6672 5.3832 4.6718 2.7370
C2 1.3964 1.4345 2.4548 4.2899 5.1300 4.9253 3.7851 2.4627 2.8534 2.1669 1.0933 2.1924 3.4511 4.9242 6.1985 5.9000 4.1271
C3 2.4548 1.4345 1.3964 3.7851 4.9253 5.1300 4.2899 2.8534 2.4627 3.4511 2.1924 1.0933 2.1669 4.1271 5.9000 6.1985 4.9242
C4 2.8415 2.4548 1.3964 2.5129 3.7851 4.2899 3.7933 2.4858 1.4367 3.9355 3.4392 2.1621 1.0939 2.7370 4.6718 5.3832 4.6672
C5 3.7933 4.2899 3.7851 2.5129 1.3964 2.4548 2.8415 2.4858 1.4367 4.6672 5.3832 4.6718 2.7370 1.0939 2.1621 3.4392 3.9355
C6 4.2899 5.1300 4.9253 3.7851 1.3964 1.4345 2.4548 2.8534 2.4627 4.9242 6.1985 5.9000 4.1271 2.1669 1.0933 2.1924 3.4511
C7 3.7851 4.9253 5.1300 4.2899 2.4548 1.4345 1.3964 2.4627 2.8534 4.1271 5.9000 6.1985 4.9242 3.4511 2.1924 1.0933 2.1669
C8 2.5129 3.7851 4.2899 3.7933 2.8415 2.4548 1.3964 1.4367 2.4858 2.7370 4.6718 5.3832 4.6672 3.9355 3.4392 2.1621 1.0939
C9 1.4367 2.4627 2.8534 2.4858 2.4858 2.8534 2.4627 1.4367 1.4481 2.1852 3.4541 3.9467 3.4725 3.4725 3.9467 3.4541 2.1852
C10 2.4858 2.8534 2.4627 1.4367 1.4367 2.4627 2.8534 2.4858 1.4481 3.4725 3.9467 3.4541 2.1852 2.1852 3.4541 3.9467 3.4725
H11 1.0939 2.1669 3.4511 3.9355 4.6672 4.9242 4.1271 2.7370 2.1852 3.4725 2.4986 4.3479 5.0294 5.6187 6.0000 4.8311 2.5049
H12 2.1621 1.0933 2.1924 3.4392 5.3832 6.1985 5.9000 4.6718 3.4541 3.9467 2.4986 2.5174 4.3479 6.0000 7.2744 6.8250 4.8311
H13 3.4392 2.1924 1.0933 2.1621 4.6718 5.9000 6.1985 5.3832 3.9467 3.4541 4.3479 2.5174 2.4986 4.8311 6.8250 7.2744 6.0000
H14 3.9355 3.4511 2.1669 1.0939 2.7370 4.1271 4.9242 4.6672 3.4725 2.1852 5.0294 4.3479 2.4986 2.5049 4.8311 6.0000 5.6187
H15 4.6672 4.9242 4.1271 2.7370 1.0939 2.1669 3.4511 3.9355 3.4725 2.1852 5.6187 6.0000 4.8311 2.5049 2.4986 4.3479 5.0294
H16 5.3832 6.1985 5.9000 4.6718 2.1621 1.0933 2.1924 3.4392 3.9467 3.4541 6.0000 7.2744 6.8250 4.8311 2.4986 2.5174 4.3479
H17 4.6718 5.9000 6.1985 5.3832 3.4392 2.1924 1.0933 2.1621 3.4541 3.9467 4.8311 6.8250 7.2744 6.0000 4.3479 2.5174 2.4986
H18 2.7370 4.1271 4.9242 4.6672 3.9355 3.4511 2.1669 1.0939 2.1852 3.4725 2.5049 4.8311 6.0000 5.6187 5.0294 4.3479 2.4986
Maximum atom distance is 7.2744Å 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 121.985
C1 C9 C10 119.008 C2 C1 C9 120.740
C2 C3 C4 120.252 C3 C4 C10 120.740
C4 C10 C5 121.985 C4 C10 C9 119.008
C5 C6 C7 120.252 C5 C10 C9 119.008
C6 C5 C10 120.740 C6 C7 C8 120.252
C7 C8 C9 120.740 C8 C9 C10 119.008
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.062 C2 C1 H11 120.463
C2 C3 H13 119.685 C3 C2 H12 119.685
C3 C4 H14 120.463 C4 C3 H13 120.062
C5 C6 H16 120.062 C6 C5 H15 120.463
C6 C7 H17 119.685 C7 C6 H16 119.685
C7 C8 H18 120.463 C8 C7 H17 120.062
C9 C1 H11 118.797 C9 C8 H18 118.797
C10 C4 H14 118.797 C10 C5 H15 118.797

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