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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

BLYP/aug-cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2546 1.4152   1.4152 0.0000 1.2546
C2 0.0000 2.4554 0.7138   0.7138 0.0000 2.4554
C3 0.0000 2.4554 -0.7138   -0.7138 0.0000 2.4554
C4 0.0000 1.2546 -1.4152   -1.4152 0.0000 1.2546
C5 0.0000 -1.2546 -1.4152   -1.4152 0.0000 -1.2546
C6 0.0000 -2.4554 -0.7138   -0.7138 0.0000 -2.4554
C7 0.0000 -2.4554 0.7138   0.7138 0.0000 -2.4554
C8 0.0000 -1.2546 1.4152   1.4152 0.0000 -1.2546
C9 0.0000 0.0000 0.7246   0.7246 0.0000 0.0000
C10 0.0000 0.0000 -0.7246   -0.7246 0.0000 0.0000
H11 0.0000 1.2539 2.5133   2.5133 0.0000 1.2539
H12 0.0000 3.4098 1.2556   1.2556 0.0000 3.4098
H13 0.0000 3.4098 -1.2556   -1.2556 0.0000 3.4098
H14 0.0000 1.2539 -2.5133   -2.5133 0.0000 1.2539
H15 0.0000 -1.2539 -2.5133   -2.5133 0.0000 -1.2539
H16 0.0000 -3.4098 -1.2556   -1.2556 0.0000 -3.4098
H17 0.0000 -3.4098 1.2556   1.2556 0.0000 -3.4098
H18 0.0000 -1.2539 2.5133   2.5133 0.0000 -1.2539
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3906 2.4443 2.8305 3.7825 4.2775 3.7757 2.5092 1.4321 2.4805 1.0981 2.1611 3.4320 3.9286 4.6611 5.3750 4.6672 2.7383
C2 1.3906 1.4276 2.4443 4.2775 5.1141 4.9108 3.7757 2.4554 2.8457 2.1638 1.0975 2.1885 3.4436 4.9166 6.1870 5.8902 4.1227
C3 2.4443 1.4276 1.3906 3.7757 4.9108 5.1141 4.2775 2.8457 2.4554 3.4436 2.1885 1.0975 2.1638 4.1227 5.8902 6.1870 4.9166
C4 2.8305 2.4443 1.3906 2.5092 3.7757 4.2775 3.7825 2.4805 1.4321 3.9286 3.4320 2.1611 1.0981 2.7383 4.6672 5.3750 4.6611
C5 3.7825 4.2775 3.7757 2.5092 1.3906 2.4443 2.8305 2.4805 1.4321 4.6611 5.3750 4.6672 2.7383 1.0981 2.1611 3.4320 3.9286
C6 4.2775 5.1141 4.9108 3.7757 1.3906 1.4276 2.4443 2.8457 2.4554 4.9166 6.1870 5.8902 4.1227 2.1638 1.0975 2.1885 3.4436
C7 3.7757 4.9108 5.1141 4.2775 2.4443 1.4276 1.3906 2.4554 2.8457 4.1227 5.8902 6.1870 4.9166 3.4436 2.1885 1.0975 2.1638
C8 2.5092 3.7757 4.2775 3.7825 2.8305 2.4443 1.3906 1.4321 2.4805 2.7383 4.6672 5.3750 4.6611 3.9286 3.4320 2.1611 1.0981
C9 1.4321 2.4554 2.8457 2.4805 2.4805 2.8457 2.4554 1.4321 1.4491 2.1845 3.4509 3.9431 3.4722 3.4722 3.9431 3.4509 2.1845
C10 2.4805 2.8457 2.4554 1.4321 1.4321 2.4554 2.8457 2.4805 1.4491 3.4722 3.9431 3.4509 2.1845 2.1845 3.4509 3.9431 3.4722
H11 1.0981 2.1638 3.4436 3.9286 4.6611 4.9166 4.1227 2.7383 2.1845 3.4722 2.4960 4.3420 5.0267 5.6175 5.9963 4.8303 2.5077
H12 2.1611 1.0975 2.1885 3.4320 5.3750 6.1870 5.8902 4.6672 3.4509 3.9431 2.4960 2.5113 4.3420 5.9963 7.2673 6.8197 4.8303
H13 3.4320 2.1885 1.0975 2.1611 4.6672 5.8902 6.1870 5.3750 3.9431 3.4509 4.3420 2.5113 2.4960 4.8303 6.8197 7.2673 5.9963
H14 3.9286 3.4436 2.1638 1.0981 2.7383 4.1227 4.9166 4.6611 3.4722 2.1845 5.0267 4.3420 2.4960 2.5077 4.8303 5.9963 5.6175
H15 4.6611 4.9166 4.1227 2.7383 1.0981 2.1638 3.4436 3.9286 3.4722 2.1845 5.6175 5.9963 4.8303 2.5077 2.4960 4.3420 5.0267
H16 5.3750 6.1870 5.8902 4.6672 2.1611 1.0975 2.1885 3.4320 3.9431 3.4509 5.9963 7.2673 6.8197 4.8303 2.4960 2.5113 4.3420
H17 4.6672 5.8902 6.1870 5.3750 3.4320 2.1885 1.0975 2.1611 3.4509 3.9431 4.8303 6.8197 7.2673 5.9963 4.3420 2.5113 2.4960
H18 2.7383 4.1227 4.9166 4.6611 3.9286 3.4436 2.1638 1.0981 2.1845 3.4722 2.5077 4.8303 5.9963 5.6175 5.0267 4.3420 2.4960
Maximum atom distance is 7.2673Å 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 120.291 C1 C9 C8 122.333
C1 C9 C10 118.833 C2 C1 C9 120.875
C2 C3 C4 120.291 C3 C4 C10 120.875
C4 C10 C5 122.333 C4 C10 C9 118.833
C5 C6 C7 120.291 C5 C10 C9 118.833
C6 C5 C10 120.875 C6 C7 C8 120.291
C7 C8 C9 120.875 C8 C9 C10 118.833
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.126 C2 C1 H11 120.330
C2 C3 H13 119.583 C3 C2 H12 119.583
C3 C4 H14 120.330 C4 C3 H13 120.126
C5 C6 H16 120.126 C6 C5 H15 120.330
C6 C7 H17 119.583 C7 C6 H16 119.583
C7 C8 H18 120.330 C8 C7 H17 120.126
C9 C1 H11 118.795 C9 C8 H18 118.795
C10 C4 H14 118.795 C10 C5 H15 118.795

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