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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

CBS-Q


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2440 1.3942   1.3942 0.0000 1.2440
C2 0.0000 2.4192 0.7093   0.7093 0.0000 2.4192
C3 0.0000 2.4192 -0.7093   -0.7093 0.0000 2.4192
C4 0.0000 1.2440 -1.3942   -1.3942 0.0000 1.2440
C5 0.0000 -1.2440 -1.3942   -1.3942 0.0000 -1.2440
C6 0.0000 -2.4192 -0.7093   -0.7093 0.0000 -2.4192
C7 0.0000 -2.4192 0.7093   0.7093 0.0000 -2.4192
C8 0.0000 -1.2440 1.3942   1.3942 0.0000 -1.2440
C9 0.0000 0.0000 0.7052   0.7052 0.0000 0.0000
C10 0.0000 0.0000 -0.7052   -0.7052 0.0000 0.0000
H11 0.0000 1.2413 2.4731   2.4731 0.0000 1.2413
H12 0.0000 3.3575 1.2405   1.2405 0.0000 3.3575
H13 0.0000 3.3575 -1.2405   -1.2405 0.0000 3.3575
H14 0.0000 1.2413 -2.4731   -2.4731 0.0000 1.2413
H15 0.0000 -1.2413 -2.4731   -2.4731 0.0000 -1.2413
H16 0.0000 -3.3575 -1.2405   -1.2405 0.0000 -3.3575
H17 0.0000 -3.3575 1.2405   1.2405 0.0000 -3.3575
H18 0.0000 -1.2413 2.4731   2.4731 0.0000 -1.2413
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3602 2.4094 2.7883 3.7370 4.2241 3.7267 2.4880 1.4221 2.4402 1.0789 2.1190 3.3776 3.8672 4.5970 5.3024 4.6041 2.7094
C2 1.3602 1.4186 2.4094 4.2241 5.0420 4.8383 3.7267 2.4192 2.8023 2.1209 1.0782 2.1638 3.3933 4.8504 6.0968 5.8010 4.0633
C3 2.4094 1.4186 1.3602 3.7267 4.8383 5.0420 4.2241 2.8023 2.4192 3.3933 2.1638 1.0782 2.1209 4.0633 5.8010 6.0968 4.8504
C4 2.7883 2.4094 1.3602 2.4880 3.7267 4.2241 3.7370 2.4402 1.4221 3.8672 3.3776 2.1190 1.0789 2.7094 4.6041 5.3024 4.5970
C5 3.7370 4.2241 3.7267 2.4880 1.3602 2.4094 2.7883 2.4402 1.4221 4.5970 5.3024 4.6041 2.7094 1.0789 2.1190 3.3776 3.8672
C6 4.2241 5.0420 4.8383 3.7267 1.3602 1.4186 2.4094 2.8023 2.4192 4.8504 6.0968 5.8010 4.0633 2.1209 1.0782 2.1638 3.3933
C7 3.7267 4.8383 5.0420 4.2241 2.4094 1.4186 1.3602 2.4192 2.8023 4.0633 5.8010 6.0968 4.8504 3.3933 2.1638 1.0782 2.1209
C8 2.4880 3.7267 4.2241 3.7370 2.7883 2.4094 1.3602 1.4221 2.4402 2.7094 4.6041 5.3024 4.5970 3.8672 3.3776 2.1190 1.0789
C9 1.4221 2.4192 2.8023 2.4402 2.4402 2.8023 2.4192 1.4221 1.4103 2.1602 3.3999 3.8805 3.4120 3.4120 3.8805 3.3999 2.1602
C10 2.4402 2.8023 2.4192 1.4221 1.4221 2.4192 2.8023 2.4402 1.4103 3.4120 3.8805 3.3999 2.1602 2.1602 3.3999 3.8805 3.4120
H11 1.0789 2.1209 3.3933 3.8672 4.5970 4.8504 4.0633 2.7094 2.1602 3.4120 2.4489 4.2742 4.9461 5.5342 5.9110 4.7611 2.4827
H12 2.1190 1.0782 2.1638 3.3776 5.3024 6.0968 5.8010 4.6041 3.3999 3.8805 2.4489 2.4810 4.2742 5.9110 7.1586 6.7149 4.7611
H13 3.3776 2.1638 1.0782 2.1190 4.6041 5.8010 6.0968 5.3024 3.8805 3.3999 4.2742 2.4810 2.4489 4.7611 6.7149 7.1586 5.9110
H14 3.8672 3.3933 2.1209 1.0789 2.7094 4.0633 4.8504 4.5970 3.4120 2.1602 4.9461 4.2742 2.4489 2.4827 4.7611 5.9110 5.5342
H15 4.5970 4.8504 4.0633 2.7094 1.0789 2.1209 3.3933 3.8672 3.4120 2.1602 5.5342 5.9110 4.7611 2.4827 2.4489 4.2742 4.9461
H16 5.3024 6.0968 5.8010 4.6041 2.1190 1.0782 2.1638 3.3776 3.8805 3.3999 5.9110 7.1586 6.7149 4.7611 2.4489 2.4810 4.2742
H17 4.6041 5.8010 6.0968 5.3024 3.3776 2.1638 1.0782 2.1190 3.3999 3.8805 4.7611 6.7149 7.1586 5.9110 4.2742 2.4810 2.4489
H18 2.7094 4.0633 4.8504 4.5970 3.8672 3.3933 2.1209 1.0789 2.1602 3.4120 2.4827 4.7611 5.9110 5.5342 4.9461 4.2742 2.4489
Maximum atom distance is 7.1586Å 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 120.234 C1 C9 C8 122.041
C1 C9 C10 118.979 C2 C1 C9 120.787
C2 C3 C4 120.234 C3 C4 C10 120.787
C4 C10 C5 122.041 C4 C10 C9 118.979
C5 C6 C7 120.234 C5 C10 C9 118.979
C6 C5 C10 120.787 C6 C7 C8 120.234
C7 C8 C9 120.787 C8 C9 C10 118.979
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.250 C2 C1 H11 120.377
C2 C3 H13 119.516 C3 C2 H12 119.516
C3 C4 H14 120.377 C4 C3 H13 120.250
C5 C6 H16 120.250 C6 C5 H15 120.377
C6 C7 H17 119.516 C7 C6 H16 119.516
C7 C8 H18 120.377 C8 C7 H17 120.250
C9 C1 H11 118.836 C9 C8 H18 118.836
C10 C4 H14 118.836 C10 C5 H15 118.836

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