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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

B3LYP/6-31G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2446 1.4025   1.4025 0.0000 1.2446
C2 0.0000 2.4331 0.7083   0.7083 0.0000 2.4331
C3 0.0000 2.4331 -0.7083   -0.7083 0.0000 2.4331
C4 0.0000 1.2446 -1.4025   -1.4025 0.0000 1.2446
C5 0.0000 -1.2446 -1.4025   -1.4025 0.0000 -1.2446
C6 0.0000 -2.4331 -0.7083   -0.7083 0.0000 -2.4331
C7 0.0000 -2.4331 0.7083   0.7083 0.0000 -2.4331
C8 0.0000 -1.2446 1.4025   1.4025 0.0000 -1.2446
C9 0.0000 0.0000 0.7168   0.7168 0.0000 0.0000
C10 0.0000 0.0000 -0.7168   -0.7168 0.0000 0.0000
H11 0.0000 1.2420 2.4895   2.4895 0.0000 1.2420
H12 0.0000 3.3773 1.2450   1.2450 0.0000 3.3773
H13 0.0000 3.3773 -1.2450   -1.2450 0.0000 3.3773
H14 0.0000 1.2420 -2.4895   -2.4895 0.0000 1.2420
H15 0.0000 -1.2420 -2.4895   -2.4895 0.0000 -1.2420
H16 0.0000 -3.3773 -1.2450   -1.2450 0.0000 -3.3773
H17 0.0000 -3.3773 1.2450   1.2450 0.0000 -3.3773
H18 0.0000 -1.2420 2.4895   2.4895 0.0000 -1.2420
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3763 2.4224 2.8049 3.7502 4.2404 3.7426 2.4893 1.4210 2.4577 1.0871 2.1385 3.3996 3.8920 4.6186 5.3265 4.6246 2.7139
C2 1.3763 1.4167 2.4224 4.2404 5.0682 4.8661 3.7426 2.4331 2.8197 2.1427 1.0861 2.1696 3.4125 4.8716 6.1299 5.8351 4.0840
C3 2.4224 1.4167 1.3763 3.7426 4.8661 5.0682 4.2404 2.8197 2.4331 3.4125 2.1696 1.0861 2.1427 4.0840 5.8351 6.1299 4.8716
C4 2.8049 2.4224 1.3763 2.4893 3.7426 4.2404 3.7502 2.4577 1.4210 3.8920 3.3996 2.1385 1.0871 2.7139 4.6246 5.3265 4.6186
C5 3.7502 4.2404 3.7426 2.4893 1.3763 2.4224 2.8049 2.4577 1.4210 4.6186 5.3265 4.6246 2.7139 1.0871 2.1385 3.3996 3.8920
C6 4.2404 5.0682 4.8661 3.7426 1.3763 1.4167 2.4224 2.8197 2.4331 4.8716 6.1299 5.8351 4.0840 2.1427 1.0861 2.1696 3.4125
C7 3.7426 4.8661 5.0682 4.2404 2.4224 1.4167 1.3763 2.4331 2.8197 4.0840 5.8351 6.1299 4.8716 3.4125 2.1696 1.0861 2.1427
C8 2.4893 3.7426 4.2404 3.7502 2.8049 2.4224 1.3763 1.4210 2.4577 2.7139 4.6246 5.3265 4.6186 3.8920 3.3996 2.1385 1.0871
C9 1.4210 2.4331 2.8197 2.4577 2.4577 2.8197 2.4331 1.4210 1.4336 2.1645 3.4184 3.9058 3.4385 3.4385 3.9058 3.4184 2.1645
C10 2.4577 2.8197 2.4331 1.4210 1.4210 2.4331 2.8197 2.4577 1.4336 3.4385 3.9058 3.4184 2.1645 2.1645 3.4184 3.9058 3.4385
H11 1.0871 2.1427 3.4125 3.8920 4.6186 4.8716 4.0840 2.7139 2.1645 3.4385 2.4715 4.3019 4.9791 5.5643 5.9401 4.7840 2.4840
H12 2.1385 1.0861 2.1696 3.3996 5.3265 6.1299 5.8351 4.6246 3.4184 3.9058 2.4715 2.4901 4.3019 5.9401 7.1990 6.7546 4.7840
H13 3.3996 2.1696 1.0861 2.1385 4.6246 5.8351 6.1299 5.3265 3.9058 3.4184 4.3019 2.4901 2.4715 4.7840 6.7546 7.1990 5.9401
H14 3.8920 3.4125 2.1427 1.0871 2.7139 4.0840 4.8716 4.6186 3.4385 2.1645 4.9791 4.3019 2.4715 2.4840 4.7840 5.9401 5.5643
H15 4.6186 4.8716 4.0840 2.7139 1.0871 2.1427 3.4125 3.8920 3.4385 2.1645 5.5643 5.9401 4.7840 2.4840 2.4715 4.3019 4.9791
H16 5.3265 6.1299 5.8351 4.6246 2.1385 1.0861 2.1696 3.3996 3.9058 3.4184 5.9401 7.1990 6.7546 4.7840 2.4715 2.4901 4.3019
H17 4.6246 5.8351 6.1299 5.3265 3.3996 2.1696 1.0861 2.1385 3.4184 3.9058 4.7840 6.7546 7.1990 5.9401 4.3019 2.4901 2.4715
H18 2.7139 4.0840 4.8716 4.6186 3.8920 3.4125 2.1427 1.0871 2.1645 3.4385 2.4840 4.7840 5.9401 5.5643 4.9791 4.3019 2.4715
Maximum atom distance is 7.1990Å 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 120.288 C1 C9 C8 122.300
C1 C9 C10 118.850 C2 C1 C9 120.862
C2 C3 C4 120.288 C3 C4 C10 120.862
C4 C10 C5 122.300 C4 C10 C9 118.850
C5 C6 C7 120.288 C5 C10 C9 118.850
C6 C5 C10 120.862 C6 C7 C8 120.288
C7 C8 C9 120.862 C8 C9 C10 118.850
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.099 C2 C1 H11 120.426
C2 C3 H13 119.613 C3 C2 H12 119.613
C3 C4 H14 120.426 C4 C3 H13 120.099
C5 C6 H16 120.099 C6 C5 H15 120.426
C6 C7 H17 119.613 C7 C6 H16 119.613
C7 C8 H18 120.426 C8 C7 H17 120.099
C9 C1 H11 118.712 C9 C8 H18 118.712
C10 C4 H14 118.712 C10 C5 H15 118.712

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