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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/CEP-121G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2520 1.4117   1.4117 0.0000 1.2520
C2 0.0000 2.4489 0.7137   0.7137 0.0000 2.4489
C3 0.0000 2.4489 -0.7137   -0.7137 0.0000 2.4489
C4 0.0000 1.2520 -1.4117   -1.4117 0.0000 1.2520
C5 0.0000 -1.2520 -1.4117   -1.4117 0.0000 -1.2520
C6 0.0000 -2.4489 -0.7137   -0.7137 0.0000 -2.4489
C7 0.0000 -2.4489 0.7137   0.7137 0.0000 -2.4489
C8 0.0000 -1.2520 1.4117   1.4117 0.0000 -1.2520
C9 0.0000 0.0000 0.7205   0.7205 0.0000 0.0000
C10 0.0000 0.0000 -0.7205   -0.7205 0.0000 0.0000
H11 0.0000 1.2501 2.5019   2.5019 0.0000 1.2501
H12 0.0000 3.3954 1.2526   1.2526 0.0000 3.3954
H13 0.0000 3.3954 -1.2526   -1.2526 0.0000 3.3954
H14 0.0000 1.2501 -2.5019   -2.5019 0.0000 1.2501
H15 0.0000 -1.2501 -2.5019   -2.5019 0.0000 -1.2501
H16 0.0000 -3.3954 -1.2526   -1.2526 0.0000 -3.3954
H17 0.0000 -3.3954 1.2526   1.2526 0.0000 -3.3954
H18 0.0000 -1.2501 2.5019   2.5019 0.0000 -1.2501
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3855 2.4392 2.8234 3.7739 4.2678 3.7662 2.5041 1.4302 2.4727 1.0902 2.1493 3.4194 3.9136 4.6451 5.3570 4.6502 2.7294
C2 1.3855 1.4274 2.4392 4.2678 5.1015 4.8978 3.7662 2.4489 2.8379 2.1528 1.0892 2.1822 3.4318 4.9013 6.1662 5.8691 4.1086
C3 2.4392 1.4274 1.3855 3.7662 4.8978 5.1015 4.2678 2.8379 2.4489 3.4318 2.1822 1.0892 2.1528 4.1086 5.8691 6.1662 4.9013
C4 2.8234 2.4392 1.3855 2.5041 3.7662 4.2678 3.7739 2.4727 1.4302 3.9136 3.4194 2.1493 1.0902 2.7294 4.6502 5.3570 4.6451
C5 3.7739 4.2678 3.7662 2.5041 1.3855 2.4392 2.8234 2.4727 1.4302 4.6451 5.3570 4.6502 2.7294 1.0902 2.1493 3.4194 3.9136
C6 4.2678 5.1015 4.8978 3.7662 1.3855 1.4274 2.4392 2.8379 2.4489 4.9013 6.1662 5.8691 4.1086 2.1528 1.0892 2.1822 3.4318
C7 3.7662 4.8978 5.1015 4.2678 2.4392 1.4274 1.3855 2.4489 2.8379 4.1086 5.8691 6.1662 4.9013 3.4318 2.1822 1.0892 2.1528
C8 2.5041 3.7662 4.2678 3.7739 2.8234 2.4392 1.3855 1.4302 2.4727 2.7294 4.6502 5.3570 4.6451 3.9136 3.4194 2.1493 1.0902
C9 1.4302 2.4489 2.8379 2.4727 2.4727 2.8379 2.4489 1.4302 1.4410 2.1763 3.4369 3.9271 3.4564 3.4564 3.9271 3.4369 2.1763
C10 2.4727 2.8379 2.4489 1.4302 1.4302 2.4489 2.8379 2.4727 1.4410 3.4564 3.9271 3.4369 2.1763 2.1763 3.4369 3.9271 3.4564
H11 1.0902 2.1528 3.4318 3.9136 4.6451 4.9013 4.1086 2.7294 2.1763 3.4564 2.4826 4.3242 5.0038 5.5937 5.9731 4.8106 2.5003
H12 2.1493 1.0892 2.1822 3.4194 5.3570 6.1662 5.8691 4.6502 3.4369 3.9271 2.4826 2.5051 4.3242 5.9731 7.2382 6.7909 4.8106
H13 3.4194 2.1822 1.0892 2.1493 4.6502 5.8691 6.1662 5.3570 3.9271 3.4369 4.3242 2.5051 2.4826 4.8106 6.7909 7.2382 5.9731
H14 3.9136 3.4318 2.1528 1.0902 2.7294 4.1086 4.9013 4.6451 3.4564 2.1763 5.0038 4.3242 2.4826 2.5003 4.8106 5.9731 5.5937
H15 4.6451 4.9013 4.1086 2.7294 1.0902 2.1528 3.4318 3.9136 3.4564 2.1763 5.5937 5.9731 4.8106 2.5003 2.4826 4.3242 5.0038
H16 5.3570 6.1662 5.8691 4.6502 2.1493 1.0892 2.1822 3.4194 3.9271 3.4369 5.9731 7.2382 6.7909 4.8106 2.4826 2.5051 4.3242
H17 4.6502 5.8691 6.1662 5.3570 3.4194 2.1822 1.0892 2.1493 3.4369 3.9271 4.8106 6.7909 7.2382 5.9731 4.3242 2.5051 2.4826
H18 2.7294 4.1086 4.9013 4.6451 3.9136 3.4318 2.1528 1.0902 2.1763 3.4564 2.5003 4.8106 5.9731 5.5937 5.0038 4.3242 2.4826
Maximum atom distance is 7.2382Å 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 120.252 C1 C9 C8 122.197
C1 C9 C10 118.901 C2 C1 C9 120.847
C2 C3 C4 120.252 C3 C4 C10 120.847
C4 C10 C5 122.197 C4 C10 C9 118.901
C5 C6 C7 120.252 C5 C10 C9 118.901
C6 C5 C10 120.847 C6 C7 C8 120.252
C7 C8 C9 120.847 C8 C9 C10 118.901
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 120.095 C2 C1 H11 120.352
C2 C3 H13 119.653 C3 C2 H12 119.653
C3 C4 H14 120.352 C4 C3 H13 120.095
C5 C6 H16 120.095 C6 C5 H15 120.352
C6 C7 H17 119.653 C7 C6 H16 119.653
C7 C8 H18 120.352 C8 C7 H17 120.095
C9 C1 H11 118.801 C9 C8 H18 118.801
C10 C4 H14 118.801 C10 C5 H15 118.801

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