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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

HSEh1PBE/cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2421 1.4005   1.4005 0.0000 1.2421
C2 0.0000 2.4296 0.7074   0.7074 0.0000 2.4296
C3 0.0000 2.4296 -0.7074   -0.7074 0.0000 2.4296
C4 0.0000 1.2421 -1.4005   -1.4005 0.0000 1.2421
C5 0.0000 -1.2421 -1.4005   -1.4005 0.0000 -1.2421
C6 0.0000 -2.4296 -0.7074   -0.7074 0.0000 -2.4296
C7 0.0000 -2.4296 0.7074   0.7074 0.0000 -2.4296
C8 0.0000 -1.2421 1.4005   1.4005 0.0000 -1.2421
C9 0.0000 0.0000 0.7148   0.7148 0.0000 0.0000
C10 0.0000 0.0000 -0.7148   -0.7148 0.0000 0.0000
H11 0.0000 1.2384 2.4933   2.4933 0.0000 1.2384
H12 0.0000 3.3788 1.2470   1.2470 0.0000 3.3788
H13 0.0000 3.3788 -1.2470   -1.2470 0.0000 3.3788
H14 0.0000 1.2384 -2.4933   -2.4933 0.0000 1.2384
H15 0.0000 -1.2384 -2.4933   -2.4933 0.0000 -1.2384
H16 0.0000 -3.3788 -1.2470   -1.2470 0.0000 -3.3788
H17 0.0000 -3.3788 1.2470   1.2470 0.0000 -3.3788
H18 0.0000 -1.2384 2.4933   2.4933 0.0000 -1.2384
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3750 2.4193 2.8010 3.7439 4.2337 3.7365 2.4842 1.4188 2.4530 1.0928 2.1422 3.4022 3.8938 4.6167 5.3256 4.6234 2.7105
C2 1.3750 1.4147 2.4193 4.2337 5.0610 4.8592 3.7365 2.4296 2.8152 2.1468 1.0919 2.1727 3.4151 4.8681 6.1284 5.8334 4.0796
C3 2.4193 1.4147 1.3750 3.7365 4.8592 5.0610 4.2337 2.8152 2.4296 3.4151 2.1727 1.0919 2.1468 4.0796 5.8334 6.1284 4.8681
C4 2.8010 2.4193 1.3750 2.4842 3.7365 4.2337 3.7439 2.4530 1.4188 3.8938 3.4022 2.1422 1.0928 2.7105 4.6234 5.3256 4.6167
C5 3.7439 4.2337 3.7365 2.4842 1.3750 2.4193 2.8010 2.4530 1.4188 4.6167 5.3256 4.6234 2.7105 1.0928 2.1422 3.4022 3.8938
C6 4.2337 5.0610 4.8592 3.7365 1.3750 1.4147 2.4193 2.8152 2.4296 4.8681 6.1284 5.8334 4.0796 2.1468 1.0919 2.1727 3.4151
C7 3.7365 4.8592 5.0610 4.2337 2.4193 1.4147 1.3750 2.4296 2.8152 4.0796 5.8334 6.1284 4.8681 3.4151 2.1727 1.0919 2.1468
C8 2.4842 3.7365 4.2337 3.7439 2.8010 2.4193 1.3750 1.4188 2.4530 2.7105 4.6234 5.3256 4.6167 3.8938 3.4022 2.1422 1.0928
C9 1.4188 2.4296 2.8152 2.4530 2.4530 2.8152 2.4296 1.4188 1.4295 2.1672 3.4205 3.9070 3.4388 3.4388 3.9070 3.4205 2.1672
C10 2.4530 2.8152 2.4296 1.4188 1.4188 2.4296 2.8152 2.4530 1.4295 3.4388 3.9070 3.4205 2.1672 2.1672 3.4205 3.9070 3.4388
H11 1.0928 2.1468 3.4151 3.8938 4.6167 4.8681 4.0796 2.7105 2.1672 3.4388 2.4768 4.3094 4.9866 5.5678 5.9420 4.7824 2.4767
H12 2.1422 1.0919 2.1727 3.4022 5.3256 6.1284 5.8334 4.6234 3.4205 3.9070 2.4768 2.4940 4.3094 5.9420 7.2031 6.7576 4.7824
H13 3.4022 2.1727 1.0919 2.1422 4.6234 5.8334 6.1284 5.3256 3.9070 3.4205 4.3094 2.4940 2.4768 4.7824 6.7576 7.2031 5.9420
H14 3.8938 3.4151 2.1468 1.0928 2.7105 4.0796 4.8681 4.6167 3.4388 2.1672 4.9866 4.3094 2.4768 2.4767 4.7824 5.9420 5.5678
H15 4.6167 4.8681 4.0796 2.7105 1.0928 2.1468 3.4151 3.8938 3.4388 2.1672 5.5678 5.9420 4.7824 2.4767 2.4768 4.3094 4.9866
H16 5.3256 6.1284 5.8334 4.6234 2.1422 1.0919 2.1727 3.4022 3.9070 3.4205 5.9420 7.2031 6.7576 4.7824 2.4768 2.4940 4.3094
H17 4.6234 5.8334 6.1284 5.3256 3.4022 2.1727 1.0919 2.1422 3.4205 3.9070 4.7824 6.7576 7.2031 5.9420 4.3094 2.4940 2.4768
H18 2.7105 4.0796 4.8681 4.6167 3.8938 3.4151 2.1468 1.0928 2.1672 3.4388 2.4767 4.7824 5.9420 5.5678 4.9866 4.3094 2.4768
Maximum atom distance is 7.2031Å 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 120.271 C1 C9 C8 122.196
C1 C9 C10 118.902 C2 C1 C9 120.827
C2 C3 C4 120.271 C3 C4 C10 120.827
C4 C10 C5 122.196 C4 C10 C9 118.902
C5 C6 C7 120.271 C5 C10 C9 118.902
C6 C5 C10 120.827 C6 C7 C8 120.271
C7 C8 C9 120.827 C8 C9 C10 118.902
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.109 C2 C1 H11 120.467
C2 C3 H13 119.620 C3 C2 H12 119.620
C3 C4 H14 120.467 C4 C3 H13 120.109
C5 C6 H16 120.109 C6 C5 H15 120.467
C6 C7 H17 119.620 C7 C6 H16 119.620
C7 C8 H18 120.467 C8 C7 H17 120.109
C9 C1 H11 118.706 C9 C8 H18 118.706
C10 C4 H14 118.706 C10 C5 H15 118.706

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