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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

PBEPBE/Def2TZVPP


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2442 1.4036   1.4036 0.0000 1.2442
C2 0.0000 2.4353 0.7079   0.7079 0.0000 2.4353
C3 0.0000 2.4353 -0.7079   -0.7079 0.0000 2.4353
C4 0.0000 1.2442 -1.4036   -1.4036 0.0000 1.2442
C5 0.0000 -1.2442 -1.4036   -1.4036 0.0000 -1.2442
C6 0.0000 -2.4353 -0.7079   -0.7079 0.0000 -2.4353
C7 0.0000 -2.4353 0.7079   0.7079 0.0000 -2.4353
C8 0.0000 -1.2442 1.4036   1.4036 0.0000 -1.2442
C9 0.0000 0.0000 0.7180   0.7180 0.0000 0.0000
C10 0.0000 0.0000 -0.7180   -0.7180 0.0000 0.0000
H11 0.0000 1.2417 2.4956   2.4956 0.0000 1.2417
H12 0.0000 3.3836 1.2473   1.2473 0.0000 3.3836
H13 0.0000 3.3836 -1.2473   -1.2473 0.0000 3.3836
H14 0.0000 1.2417 -2.4956   -2.4956 0.0000 1.2417
H15 0.0000 -1.2417 -2.4956   -2.4956 0.0000 -1.2417
H16 0.0000 -3.3836 -1.2473   -1.2473 0.0000 -3.3836
H17 0.0000 -3.3836 1.2473   1.2473 0.0000 -3.3836
H18 0.0000 -1.2417 2.4956   2.4956 0.0000 -1.2417
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3794 2.4244 2.8073 3.7514 4.2423 3.7447 2.4883 1.4206 2.4595 1.0919 2.1451 3.4066 3.8992 4.6243 5.3332 4.6304 2.7152
C2 1.3794 1.4159 2.4244 4.2423 5.0722 4.8706 3.7447 2.4353 2.8220 2.1495 1.0909 2.1731 3.4187 4.8768 6.1386 5.8438 4.0886
C3 2.4244 1.4159 1.3794 3.7447 4.8706 5.0722 4.2423 2.8220 2.4353 3.4187 2.1731 1.0909 2.1495 4.0886 5.8438 6.1386 4.8768
C4 2.8073 2.4244 1.3794 2.4883 3.7447 4.2423 3.7514 2.4595 1.4206 3.8992 3.4066 2.1451 1.0919 2.7152 4.6304 5.3332 4.6243
C5 3.7514 4.2423 3.7447 2.4883 1.3794 2.4244 2.8073 2.4595 1.4206 4.6243 5.3332 4.6304 2.7152 1.0919 2.1451 3.4066 3.8992
C6 4.2423 5.0722 4.8706 3.7447 1.3794 1.4159 2.4244 2.8220 2.4353 4.8768 6.1386 5.8438 4.0886 2.1495 1.0909 2.1731 3.4187
C7 3.7447 4.8706 5.0722 4.2423 2.4244 1.4159 1.3794 2.4353 2.8220 4.0886 5.8438 6.1386 4.8768 3.4187 2.1731 1.0909 2.1495
C8 2.4883 3.7447 4.2423 3.7514 2.8073 2.4244 1.3794 1.4206 2.4595 2.7152 4.6304 5.3332 4.6243 3.8992 3.4066 2.1451 1.0919
C9 1.4206 2.4353 2.8220 2.4595 2.4595 2.8220 2.4353 1.4206 1.4359 2.1684 3.4247 3.9129 3.4451 3.4451 3.9129 3.4247 2.1684
C10 2.4595 2.8220 2.4353 1.4206 1.4206 2.4353 2.8220 2.4595 1.4359 3.4451 3.9129 3.4247 2.1684 2.1684 3.4247 3.9129 3.4451
H11 1.0919 2.1495 3.4187 3.8992 4.6243 4.8768 4.0886 2.7152 2.1684 3.4451 2.4790 4.3124 4.9912 5.5749 5.9500 4.7908 2.4835
H12 2.1451 1.0909 2.1731 3.4066 5.3332 6.1386 5.8438 4.6304 3.4247 3.9129 2.4790 2.4947 4.3124 5.9500 7.2123 6.7671 4.7908
H13 3.4066 2.1731 1.0909 2.1451 4.6304 5.8438 6.1386 5.3332 3.9129 3.4247 4.3124 2.4947 2.4790 4.7908 6.7671 7.2123 5.9500
H14 3.8992 3.4187 2.1495 1.0919 2.7152 4.0886 4.8768 4.6243 3.4451 2.1684 4.9912 4.3124 2.4790 2.4835 4.7908 5.9500 5.5749
H15 4.6243 4.8768 4.0886 2.7152 1.0919 2.1495 3.4187 3.8992 3.4451 2.1684 5.5749 5.9500 4.7908 2.4835 2.4790 4.3124 4.9912
H16 5.3332 6.1386 5.8438 4.6304 2.1451 1.0909 2.1731 3.4066 3.9129 3.4247 5.9500 7.2123 6.7671 4.7908 2.4790 2.4947 4.3124
H17 4.6304 5.8438 6.1386 5.3332 3.4066 2.1731 1.0909 2.1451 3.4247 3.9129 4.7908 6.7671 7.2123 5.9500 4.3124 2.4947 2.4790
H18 2.7152 4.0886 4.8768 4.6243 3.8992 3.4187 2.1495 1.0919 2.1684 3.4451 2.4835 4.7908 5.9500 5.5749 4.9912 4.3124 2.4790
Maximum atom distance is 7.2123Å 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 120.288 C1 C9 C8 122.279
C1 C9 C10 118.860 C2 C1 C9 120.852
C2 C3 C4 120.288 C3 C4 C10 120.852
C4 C10 C5 122.279 C4 C10 C9 118.860
C5 C6 C7 120.288 C5 C10 C9 118.860
C6 C5 C10 120.852 C6 C7 C8 120.288
C7 C8 C9 120.852 C8 C9 C10 118.860
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.080 C2 C1 H11 120.416
C2 C3 H13 119.632 C3 C2 H12 119.632
C3 C4 H14 120.416 C4 C3 H13 120.080
C5 C6 H16 120.080 C6 C5 H15 120.416
C6 C7 H17 119.632 C7 C6 H16 119.632
C7 C8 H18 120.416 C8 C7 H17 120.080
C9 C1 H11 118.732 C9 C8 H18 118.732
C10 C4 H14 118.732 C10 C5 H15 118.732

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