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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

B2PLYP/cc-pVTZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2391 1.3977   1.3977 0.0000 1.2391
C2 0.0000 2.4233 0.7058   0.7058 0.0000 2.4233
C3 0.0000 2.4233 -0.7058   -0.7058 0.0000 2.4233
C4 0.0000 1.2391 -1.3977   -1.3977 0.0000 1.2391
C5 0.0000 -1.2391 -1.3977   -1.3977 0.0000 -1.2391
C6 0.0000 -2.4233 -0.7058   -0.7058 0.0000 -2.4233
C7 0.0000 -2.4233 0.7058   0.7058 0.0000 -2.4233
C8 0.0000 -1.2391 1.3977   1.3977 0.0000 -1.2391
C9 0.0000 0.0000 0.7134   0.7134 0.0000 0.0000
C10 0.0000 0.0000 -0.7134   -0.7134 0.0000 0.0000
H11 0.0000 1.2366 2.4796   2.4796 0.0000 1.2366
H12 0.0000 3.3625 1.2401   1.2401 0.0000 3.3625
H13 0.0000 3.3625 -1.2401   -1.2401 0.0000 3.3625
H14 0.0000 1.2366 -2.4796   -2.4796 0.0000 1.2366
H15 0.0000 -1.2366 -2.4796   -2.4796 0.0000 -1.2366
H16 0.0000 -3.3625 -1.2401   -1.2401 0.0000 -3.3625
H17 0.0000 -3.3625 1.2401   1.2401 0.0000 -3.3625
H18 0.0000 -1.2366 2.4796   2.4796 0.0000 -1.2366
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3715 2.4139 2.7953 3.7356 4.2234 3.7271 2.4781 1.4154 2.4479 1.0819 2.1293 3.3863 3.8772 4.6002 5.3040 4.6043 2.7017
C2 1.3715 1.4116 2.4139 4.2234 5.0480 4.8466 3.7271 2.4233 2.8083 2.1341 1.0806 2.1607 3.3992 4.8519 6.1043 5.8104 4.0671
C3 2.4139 1.4116 1.3715 3.7271 4.8466 5.0480 4.2234 2.8083 2.4233 3.3992 2.1607 1.0806 2.1341 4.0671 5.8104 6.1043 4.8519
C4 2.7953 2.4139 1.3715 2.4781 3.7271 4.2234 3.7356 2.4479 1.4154 3.8772 3.3863 2.1293 1.0819 2.7017 4.6043 5.3040 4.6002
C5 3.7356 4.2234 3.7271 2.4781 1.3715 2.4139 2.7953 2.4479 1.4154 4.6002 5.3040 4.6043 2.7017 1.0819 2.1293 3.3863 3.8772
C6 4.2234 5.0480 4.8466 3.7271 1.3715 1.4116 2.4139 2.8083 2.4233 4.8519 6.1043 5.8104 4.0671 2.1341 1.0806 2.1607 3.3992
C7 3.7271 4.8466 5.0480 4.2234 2.4139 1.4116 1.3715 2.4233 2.8083 4.0671 5.8104 6.1043 4.8519 3.3992 2.1607 1.0806 2.1341
C8 2.4781 3.7271 4.2234 3.7356 2.7953 2.4139 1.3715 1.4154 2.4479 2.7017 4.6043 5.3040 4.6002 3.8772 3.3863 2.1293 1.0819
C9 1.4154 2.4233 2.8083 2.4479 2.4479 2.8083 2.4233 1.4154 1.4269 2.1560 3.4035 3.8888 3.4241 3.4241 3.8888 3.4035 2.1560
C10 2.4479 2.8083 2.4233 1.4154 1.4154 2.4233 2.8083 2.4479 1.4269 3.4241 3.8888 3.4035 2.1560 2.1560 3.4035 3.8888 3.4241
H11 1.0819 2.1341 3.3992 3.8772 4.6002 4.8519 4.0671 2.7017 2.1560 3.4241 2.4609 4.2843 4.9591 5.5416 5.9150 4.7632 2.4732
H12 2.1293 1.0806 2.1607 3.3863 5.3040 6.1043 5.8104 4.6043 3.4035 3.8888 2.4609 2.4801 4.2843 5.9150 7.1678 6.7250 4.7632
H13 3.3863 2.1607 1.0806 2.1293 4.6043 5.8104 6.1043 5.3040 3.8888 3.4035 4.2843 2.4801 2.4609 4.7632 6.7250 7.1678 5.9150
H14 3.8772 3.3992 2.1341 1.0819 2.7017 4.0671 4.8519 4.6002 3.4241 2.1560 4.9591 4.2843 2.4609 2.4732 4.7632 5.9150 5.5416
H15 4.6002 4.8519 4.0671 2.7017 1.0819 2.1341 3.3992 3.8772 3.4241 2.1560 5.5416 5.9150 4.7632 2.4732 2.4609 4.2843 4.9591
H16 5.3040 6.1043 5.8104 4.6043 2.1293 1.0806 2.1607 3.3863 3.8888 3.4035 5.9150 7.1678 6.7250 4.7632 2.4609 2.4801 4.2843
H17 4.6043 5.8104 6.1043 5.3040 3.3863 2.1607 1.0806 2.1293 3.4035 3.8888 4.7632 6.7250 7.1678 5.9150 4.2843 2.4801 2.4609
H18 2.7017 4.0671 4.8519 4.6002 3.8772 3.3992 2.1341 1.0819 2.1560 3.4241 2.4732 4.7632 5.9150 5.5416 4.9591 4.2843 2.4609
Maximum atom distance is 7.1678Å 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 120.295 C1 C9 C8 122.183
C1 C9 C10 118.908 C2 C1 C9 120.797
C2 C3 C4 120.295 C3 C4 C10 120.797
C4 C10 C5 122.183 C4 C10 C9 118.908
C5 C6 C7 120.295 C5 C10 C9 118.908
C6 C5 C10 120.797 C6 C7 C8 120.295
C7 C8 C9 120.797 C8 C9 C10 118.908
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.072 C2 C1 H11 120.425
C2 C3 H13 119.633 C3 C2 H12 119.633
C3 C4 H14 120.425 C4 C3 H13 120.072
C5 C6 H16 120.072 C6 C5 H15 120.425
C6 C7 H17 119.633 C7 C6 H16 119.633
C7 C8 H18 120.425 C8 C7 H17 120.072
C9 C1 H11 118.778 C9 C8 H18 118.778
C10 C4 H14 118.778 C10 C5 H15 118.778

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