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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

B3PW91/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2424 1.4006   1.4006 0.0000 1.2424
C2 0.0000 2.4297 0.7073   0.7073 0.0000 2.4297
C3 0.0000 2.4297 -0.7073   -0.7073 0.0000 2.4297
C4 0.0000 1.2424 -1.4006   -1.4006 0.0000 1.2424
C5 0.0000 -1.2424 -1.4006   -1.4006 0.0000 -1.2424
C6 0.0000 -2.4297 -0.7073   -0.7073 0.0000 -2.4297
C7 0.0000 -2.4297 0.7073   0.7073 0.0000 -2.4297
C8 0.0000 -1.2424 1.4006   1.4006 0.0000 -1.2424
C9 0.0000 0.0000 0.7153   0.7153 0.0000 0.0000
C10 0.0000 0.0000 -0.7153   -0.7153 0.0000 0.0000
H11 0.0000 1.2395 2.4886   2.4886 0.0000 1.2395
H12 0.0000 3.3748 1.2444   1.2444 0.0000 3.3748
H13 0.0000 3.3748 -1.2444   -1.2444 0.0000 3.3748
H14 0.0000 1.2395 -2.4886   -2.4886 0.0000 1.2395
H15 0.0000 -1.2395 -2.4886   -2.4886 0.0000 -1.2395
H16 0.0000 -3.3748 -1.2444   -1.2444 0.0000 -3.3748
H17 0.0000 -3.3748 1.2444   1.2444 0.0000 -3.3748
H18 0.0000 -1.2395 2.4886   2.4886 0.0000 -1.2395
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3749 2.4193 2.8011 3.7443 4.2340 3.7369 2.4847 1.4188 2.4536 1.0880 2.1381 3.3975 3.8891 4.6136 5.3211 4.6198 2.7099
C2 1.3749 1.4146 2.4193 4.2340 5.0611 4.8594 3.7369 2.4297 2.8155 2.1423 1.0871 2.1685 3.4103 4.8658 6.1238 5.8293 4.0787
C3 2.4193 1.4146 1.3749 3.7369 4.8594 5.0611 4.2340 2.8155 2.4297 3.4103 2.1685 1.0871 2.1423 4.0787 5.8293 6.1238 4.8658
C4 2.8011 2.4193 1.3749 2.4847 3.7369 4.2340 3.7443 2.4536 1.4188 3.8891 3.3975 2.1381 1.0880 2.7099 4.6198 5.3211 4.6136
C5 3.7443 4.2340 3.7369 2.4847 1.3749 2.4193 2.8011 2.4536 1.4188 4.6136 5.3211 4.6198 2.7099 1.0880 2.1381 3.3975 3.8891
C6 4.2340 5.0611 4.8594 3.7369 1.3749 1.4146 2.4193 2.8155 2.4297 4.8658 6.1238 5.8293 4.0787 2.1423 1.0871 2.1685 3.4103
C7 3.7369 4.8594 5.0611 4.2340 2.4193 1.4146 1.3749 2.4297 2.8155 4.0787 5.8293 6.1238 4.8658 3.4103 2.1685 1.0871 2.1423
C8 2.4847 3.7369 4.2340 3.7443 2.8011 2.4193 1.3749 1.4188 2.4536 2.7099 4.6198 5.3211 4.6136 3.8891 3.3975 2.1381 1.0880
C9 1.4188 2.4297 2.8155 2.4536 2.4536 2.8155 2.4297 1.4188 1.4306 2.1635 3.4160 3.9025 3.4353 3.4353 3.9025 3.4160 2.1635
C10 2.4536 2.8155 2.4297 1.4188 1.4188 2.4297 2.8155 2.4536 1.4306 3.4353 3.9025 3.4160 2.1635 2.1635 3.4160 3.9025 3.4353
H11 1.0880 2.1423 3.4103 3.8891 4.6136 4.8658 4.0787 2.7099 2.1635 3.4353 2.4714 4.3005 4.9772 5.5603 5.9352 4.7791 2.4790
H12 2.1381 1.0871 2.1685 3.3975 5.3211 6.1238 5.8293 4.6198 3.4160 3.9025 2.4714 2.4888 4.3005 5.9352 7.1938 6.7496 4.7791
H13 3.3975 2.1685 1.0871 2.1381 4.6198 5.8293 6.1238 5.3211 3.9025 3.4160 4.3005 2.4888 2.4714 4.7791 6.7496 7.1938 5.9352
H14 3.8891 3.4103 2.1423 1.0880 2.7099 4.0787 4.8658 4.6136 3.4353 2.1635 4.9772 4.3005 2.4714 2.4790 4.7791 5.9352 5.5603
H15 4.6136 4.8658 4.0787 2.7099 1.0880 2.1423 3.4103 3.8891 3.4353 2.1635 5.5603 5.9352 4.7791 2.4790 2.4714 4.3005 4.9772
H16 5.3211 6.1238 5.8293 4.6198 2.1381 1.0871 2.1685 3.3975 3.9025 3.4160 5.9352 7.1938 6.7496 4.7791 2.4714 2.4888 4.3005
H17 4.6198 5.8293 6.1238 5.3211 3.3975 2.1685 1.0871 2.1381 3.4160 3.9025 4.7791 6.7496 7.1938 5.9352 4.3005 2.4888 2.4714
H18 2.7099 4.0787 4.8658 4.6136 3.8891 3.4103 2.1423 1.0880 2.1635 3.4353 2.4790 4.7791 5.9352 5.5603 4.9772 4.3005 2.4714
Maximum atom distance is 7.1938Å 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 120.280 C1 C9 C8 122.241
C1 C9 C10 118.880 C2 C1 C9 120.840
C2 C3 C4 120.280 C3 C4 C10 120.840
C4 C10 C5 122.241 C4 C10 C9 118.880
C5 C6 C7 120.280 C5 C10 C9 118.880
C6 C5 C10 120.840 C6 C7 C8 120.280
C7 C8 C9 120.840 C8 C9 C10 118.880
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.111 C2 C1 H11 120.432
C2 C3 H13 119.609 C3 C2 H12 119.609
C3 C4 H14 120.432 C4 C3 H13 120.111
C5 C6 H16 120.111 C6 C5 H15 120.432
C6 C7 H17 119.609 C7 C6 H16 119.609
C7 C8 H18 120.432 C8 C7 H17 120.111
C9 C1 H11 118.728 C9 C8 H18 118.728
C10 C4 H14 118.728 C10 C5 H15 118.728

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