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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

CID/3-21G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2466 1.4001   1.4001 0.0000 1.2466
C2 0.0000 2.4264 0.7110   0.7110 0.0000 2.4264
C3 0.0000 2.4264 -0.7110   -0.7110 0.0000 2.4264
C4 0.0000 1.2466 -1.4001   -1.4001 0.0000 1.2466
C5 0.0000 -1.2466 -1.4001   -1.4001 0.0000 -1.2466
C6 0.0000 -2.4264 -0.7110   -0.7110 0.0000 -2.4264
C7 0.0000 -2.4264 0.7110   0.7110 0.0000 -2.4264
C8 0.0000 -1.2466 1.4001   1.4001 0.0000 -1.2466
C9 0.0000 0.0000 0.7088   0.7088 0.0000 0.0000
C10 0.0000 0.0000 -0.7088   -0.7088 0.0000 0.0000
H11 0.0000 1.2410 2.4810   2.4810 0.0000 1.2410
H12 0.0000 3.3669 1.2406   1.2406 0.0000 3.3669
H13 0.0000 3.3669 -1.2406   -1.2406 0.0000 3.3669
H14 0.0000 1.2410 -2.4810   -2.4810 0.0000 1.2410
H15 0.0000 -1.2410 -2.4810   -2.4810 0.0000 -1.2410
H16 0.0000 -3.3669 -1.2406   -1.2406 0.0000 -3.3669
H17 0.0000 -3.3669 1.2406   1.2406 0.0000 -3.3669
H18 0.0000 -1.2410 2.4810   2.4810 0.0000 -1.2410
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3663 2.4183 2.8001 3.7492 4.2364 3.7370 2.4931 1.4254 2.4497 1.0810 2.1263 3.3865 3.8811 4.6098 5.3157 4.6162 2.7122
C2 1.3663 1.4219 2.4183 4.2364 5.0568 4.8528 3.7370 2.4264 2.8112 2.1303 1.0793 2.1663 3.4050 4.8619 6.1131 5.8174 4.0722
C3 2.4183 1.4219 1.3663 3.7370 4.8528 5.0568 4.2364 2.8112 2.4264 3.4050 2.1663 1.0793 2.1303 4.0722 5.8174 6.1131 4.8619
C4 2.8001 2.4183 1.3663 2.4931 3.7370 4.2364 3.7492 2.4497 1.4254 3.8811 3.3865 2.1263 1.0810 2.7122 4.6162 5.3157 4.6098
C5 3.7492 4.2364 3.7370 2.4931 1.3663 2.4183 2.8001 2.4497 1.4254 4.6098 5.3157 4.6162 2.7122 1.0810 2.1263 3.3865 3.8811
C6 4.2364 5.0568 4.8528 3.7370 1.3663 1.4219 2.4183 2.8112 2.4264 4.8619 6.1131 5.8174 4.0722 2.1303 1.0793 2.1663 3.4050
C7 3.7370 4.8528 5.0568 4.2364 2.4183 1.4219 1.3663 2.4264 2.8112 4.0722 5.8174 6.1131 4.8619 3.4050 2.1663 1.0793 2.1303
C8 2.4931 3.7370 4.2364 3.7492 2.8001 2.4183 1.3663 1.4254 2.4497 2.7122 4.6162 5.3157 4.6098 3.8811 3.3865 2.1263 1.0810
C9 1.4254 2.4264 2.8112 2.4497 2.4497 2.8112 2.4264 1.4254 1.4176 2.1635 3.4086 3.8905 3.4227 3.4227 3.8905 3.4086 2.1635
C10 2.4497 2.8112 2.4264 1.4254 1.4254 2.4264 2.8112 2.4497 1.4176 3.4227 3.8905 3.4086 2.1635 2.1635 3.4086 3.8905 3.4227
H11 1.0810 2.1303 3.4050 3.8811 4.6098 4.8619 4.0722 2.7122 2.1635 3.4227 2.4613 4.2860 4.9620 5.5481 5.9230 4.7719 2.4819
H12 2.1263 1.0793 2.1663 3.3865 5.3157 6.1131 5.8174 4.6162 3.4086 3.8905 2.4613 2.4811 4.2860 5.9230 7.1763 6.7337 4.7719
H13 3.3865 2.1663 1.0793 2.1263 4.6162 5.8174 6.1131 5.3157 3.8905 3.4086 4.2860 2.4811 2.4613 4.7719 6.7337 7.1763 5.9230
H14 3.8811 3.4050 2.1303 1.0810 2.7122 4.0722 4.8619 4.6098 3.4227 2.1635 4.9620 4.2860 2.4613 2.4819 4.7719 5.9230 5.5481
H15 4.6098 4.8619 4.0722 2.7122 1.0810 2.1303 3.4050 3.8811 3.4227 2.1635 5.5481 5.9230 4.7719 2.4819 2.4613 4.2860 4.9620
H16 5.3157 6.1131 5.8174 4.6162 2.1263 1.0793 2.1663 3.3865 3.8905 3.4086 5.9230 7.1763 6.7337 4.7719 2.4613 2.4811 4.2860
H17 4.6162 5.8174 6.1131 5.3157 3.3865 2.1663 1.0793 2.1263 3.4086 3.8905 4.7719 6.7337 7.1763 5.9230 4.2860 2.4811 2.4613
H18 2.7122 4.0722 4.8619 4.6098 3.8811 3.4050 2.1303 1.0810 2.1635 3.4227 2.4819 4.7719 5.9230 5.5481 4.9620 4.2860 2.4613
Maximum atom distance is 7.1763Å 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 120.289 C1 C9 C8 121.979
C1 C9 C10 119.010 C2 C1 C9 120.701
C2 C3 C4 120.289 C3 C4 C10 120.701
C4 C10 C5 121.979 C4 C10 C9 119.010
C5 C6 C7 120.289 C5 C10 C9 119.010
C6 C5 C10 120.701 C6 C7 C8 120.289
C7 C8 C9 120.701 C8 C9 C10 119.010
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.326 C2 C1 H11 120.586
C2 C3 H13 119.385 C3 C2 H12 119.385
C3 C4 H14 120.586 C4 C3 H13 120.326
C5 C6 H16 120.326 C6 C5 H15 120.586
C6 C7 H17 119.385 C7 C6 H16 119.385
C7 C8 H18 120.586 C8 C7 H17 120.326
C9 C1 H11 118.713 C9 C8 H18 118.713
C10 C4 H14 118.713 C10 C5 H15 118.713

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