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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

mPW1PW91/6-311G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2390 1.3963   1.3963 0.0000 1.2390
C2 0.0000 2.4217 0.7054   0.7054 0.0000 2.4217
C3 0.0000 2.4217 -0.7054   -0.7054 0.0000 2.4217
C4 0.0000 1.2390 -1.3963   -1.3963 0.0000 1.2390
C5 0.0000 -1.2390 -1.3963   -1.3963 0.0000 -1.2390
C6 0.0000 -2.4217 -0.7054   -0.7054 0.0000 -2.4217
C7 0.0000 -2.4217 0.7054   0.7054 0.0000 -2.4217
C8 0.0000 -1.2390 1.3963   1.3963 0.0000 -1.2390
C9 0.0000 0.0000 0.7125   0.7125 0.0000 0.0000
C10 0.0000 0.0000 -0.7125   -0.7125 0.0000 0.0000
H11 0.0000 1.2361 2.4808   2.4808 0.0000 1.2361
H12 0.0000 3.3640 1.2404   1.2404 0.0000 3.3640
H13 0.0000 3.3640 -1.2404   -1.2404 0.0000 3.3640
H14 0.0000 1.2361 -2.4808   -2.4808 0.0000 1.2361
H15 0.0000 -1.2361 -2.4808   -2.4808 0.0000 -1.2361
H16 0.0000 -3.3640 -1.2404   -1.2404 0.0000 -3.3640
H17 0.0000 -3.3640 1.2404   1.2404 0.0000 -3.3640
H18 0.0000 -1.2361 2.4808   2.4808 0.0000 -1.2361
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3697 2.4115 2.7925 3.7335 4.2211 3.7253 2.4780 1.4152 2.4458 1.0846 2.1307 3.3864 3.8771 4.5998 5.3047 4.6057 2.7023
C2 1.3697 1.4107 2.4115 4.2211 5.0446 4.8434 3.7253 2.4217 2.8062 2.1349 1.0836 2.1620 3.3996 4.8509 6.1041 5.8104 4.0659
C3 2.4115 1.4107 1.3697 3.7253 4.8434 5.0446 4.2211 2.8062 2.4217 3.3996 2.1620 1.0836 2.1349 4.0659 5.8104 6.1041 4.8509
C4 2.7925 2.4115 1.3697 2.4780 3.7253 4.2211 3.7335 2.4458 1.4152 3.8771 3.3864 2.1307 1.0846 2.7023 4.6057 5.3047 4.5998
C5 3.7335 4.2211 3.7253 2.4780 1.3697 2.4115 2.7925 2.4458 1.4152 4.5998 5.3047 4.6057 2.7023 1.0846 2.1307 3.3864 3.8771
C6 4.2211 5.0446 4.8434 3.7253 1.3697 1.4107 2.4115 2.8062 2.4217 4.8509 6.1041 5.8104 4.0659 2.1349 1.0836 2.1620 3.3996
C7 3.7253 4.8434 5.0446 4.2211 2.4115 1.4107 1.3697 2.4217 2.8062 4.0659 5.8104 6.1041 4.8509 3.3996 2.1620 1.0836 2.1349
C8 2.4780 3.7253 4.2211 3.7335 2.7925 2.4115 1.3697 1.4152 2.4458 2.7023 4.6057 5.3047 4.5998 3.8771 3.3864 2.1307 1.0846
C9 1.4152 2.4217 2.8062 2.4458 2.4458 2.8062 2.4217 1.4152 1.4250 2.1575 3.4052 3.8898 3.4242 3.4242 3.8898 3.4052 2.1575
C10 2.4458 2.8062 2.4217 1.4152 1.4152 2.4217 2.8062 2.4458 1.4250 3.4242 3.8898 3.4052 2.1575 2.1575 3.4052 3.8898 3.4242
H11 1.0846 2.1349 3.3996 3.8771 4.5998 4.8509 4.0659 2.7023 2.1575 3.4242 2.4630 4.2867 4.9617 5.5435 5.9168 4.7644 2.4722
H12 2.1307 1.0836 2.1620 3.3864 5.3047 6.1041 5.8104 4.6057 3.4052 3.8898 2.4630 2.4809 4.2867 5.9168 7.1708 6.7280 4.7644
H13 3.3864 2.1620 1.0836 2.1307 4.6057 5.8104 6.1041 5.3047 3.8898 3.4052 4.2867 2.4809 2.4630 4.7644 6.7280 7.1708 5.9168
H14 3.8771 3.3996 2.1349 1.0846 2.7023 4.0659 4.8509 4.5998 3.4242 2.1575 4.9617 4.2867 2.4630 2.4722 4.7644 5.9168 5.5435
H15 4.5998 4.8509 4.0659 2.7023 1.0846 2.1349 3.3996 3.8771 3.4242 2.1575 5.5435 5.9168 4.7644 2.4722 2.4630 4.2867 4.9617
H16 5.3047 6.1041 5.8104 4.6057 2.1307 1.0836 2.1620 3.3864 3.8898 3.4052 5.9168 7.1708 6.7280 4.7644 2.4630 2.4809 4.2867
H17 4.6057 5.8104 6.1041 5.3047 3.3864 2.1620 1.0836 2.1307 3.4052 3.8898 4.7644 6.7280 7.1708 5.9168 4.2867 2.4809 2.4630
H18 2.7023 4.0659 4.8509 4.5998 3.8771 3.3996 2.1349 1.0846 2.1575 3.4242 2.4722 4.7644 5.9168 5.5435 4.9617 4.2867 2.4630
Maximum atom distance is 7.1708Å 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 120.292 C1 C9 C8 122.214
C1 C9 C10 118.893 C2 C1 C9 120.815
C2 C3 C4 120.292 C3 C4 C10 120.815
C4 C10 C5 122.214 C4 C10 C9 118.893
C5 C6 C7 120.292 C5 C10 C9 118.893
C6 C5 C10 120.815 C6 C7 C8 120.292
C7 C8 C9 120.815 C8 C9 C10 118.893
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.119 C2 C1 H11 120.446
C2 C3 H13 119.588 C3 C2 H12 119.588
C3 C4 H14 120.446 C4 C3 H13 120.119
C5 C6 H16 120.119 C6 C5 H15 120.446
C6 C7 H17 119.588 C7 C6 H16 119.588
C7 C8 H18 120.446 C8 C7 H17 120.119
C9 C1 H11 118.740 C9 C8 H18 118.740
C10 C4 H14 118.740 C10 C5 H15 118.740

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