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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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
CCSD/cc-pVDZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2536 |
1.4111 |
|
1.4111 |
0.0000 |
1.2536 |
| C2 |
0.0000 |
2.4487 |
0.7152 |
|
0.7152 |
0.0000 |
2.4487 |
| C3 |
0.0000 |
2.4487 |
-0.7152 |
|
-0.7152 |
0.0000 |
2.4487 |
| C4 |
0.0000 |
1.2536 |
-1.4111 |
|
-1.4111 |
0.0000 |
1.2536 |
| C5 |
0.0000 |
-1.2536 |
-1.4111 |
|
-1.4111 |
0.0000 |
-1.2536 |
| C6 |
0.0000 |
-2.4487 |
-0.7152 |
|
-0.7152 |
0.0000 |
-2.4487 |
| C7 |
0.0000 |
-2.4487 |
0.7152 |
|
0.7152 |
0.0000 |
-2.4487 |
| C8 |
0.0000 |
-1.2536 |
1.4111 |
|
1.4111 |
0.0000 |
-1.2536 |
| C9 |
0.0000 |
0.0000 |
0.7146 |
|
0.7146 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7146 |
|
-0.7146 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2485 |
2.5077 |
|
2.5077 |
0.0000 |
1.2485 |
| H12 |
0.0000 |
3.4013 |
1.2568 |
|
1.2568 |
0.0000 |
3.4013 |
| H13 |
0.0000 |
3.4013 |
-1.2568 |
|
-1.2568 |
0.0000 |
3.4013 |
| H14 |
0.0000 |
1.2485 |
-2.5077 |
|
-2.5077 |
0.0000 |
1.2485 |
| H15 |
0.0000 |
-1.2485 |
-2.5077 |
|
-2.5077 |
0.0000 |
-1.2485 |
| H16 |
0.0000 |
-3.4013 |
-1.2568 |
|
-1.2568 |
0.0000 |
-3.4013 |
| H17 |
0.0000 |
-3.4013 |
1.2568 |
|
1.2568 |
0.0000 |
-3.4013 |
| H18 |
0.0000 |
-1.2485 |
2.5077 |
|
2.5077 |
0.0000 |
-1.2485 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3830 |
2.4392 |
2.8222 |
3.7751 |
4.2695 |
3.7672 |
2.5072 |
1.4341 |
2.4679 |
1.0966 |
2.1533 |
3.4250 |
3.9189 |
4.6495 |
5.3653 |
4.6575 |
2.7318 |
| C2 |
1.3830 |
|
1.4305 |
2.4392 |
4.2695 |
5.1021 |
4.8975 |
3.7672 |
2.4487 |
2.8356 |
2.1572 |
1.0958 |
2.1901 |
3.4392 |
4.9048 |
6.1735 |
5.8751 |
4.1088 |
| C3 |
2.4392 |
1.4305 |
|
1.3830 |
3.7672 |
4.8975 |
5.1021 |
4.2695 |
2.8356 |
2.4487 |
3.4392 |
2.1901 |
1.0958 |
2.1572 |
4.1088 |
5.8751 |
6.1735 |
4.9048 |
| C4 |
2.8222 |
2.4392 |
1.3830 |
| 2.5072 |
3.7672 |
4.2695 |
3.7751 |
2.4679 |
1.4341 |
3.9189 |
3.4250 |
2.1533 |
1.0966 |
2.7318 |
4.6575 |
5.3653 |
4.6495 |
| C5 |
3.7751 |
4.2695 |
3.7672 |
2.5072 |
|
1.3830 |
2.4392 |
2.8222 |
2.4679 |
1.4341 |
4.6495 |
5.3653 |
4.6575 |
2.7318 |
1.0966 |
2.1533 |
3.4250 |
3.9189 |
| C6 |
4.2695 |
5.1021 |
4.8975 |
3.7672 |
1.3830 |
|
1.4305 |
2.4392 |
2.8356 |
2.4487 |
4.9048 |
6.1735 |
5.8751 |
4.1088 |
2.1572 |
1.0958 |
2.1901 |
3.4392 |
| C7 |
3.7672 |
4.8975 |
5.1021 |
4.2695 |
2.4392 |
1.4305 |
|
1.3830 |
2.4487 |
2.8356 |
4.1088 |
5.8751 |
6.1735 |
4.9048 |
3.4392 |
2.1901 |
1.0958 |
2.1572 |
| C8 |
2.5072 |
3.7672 |
4.2695 |
3.7751 |
2.8222 |
2.4392 |
1.3830 |
|
1.4341 |
2.4679 |
2.7318 |
4.6575 |
5.3653 |
4.6495 |
3.9189 |
3.4250 |
2.1533 |
1.0966 |
| C9 |
1.4341 |
2.4487 |
2.8356 |
2.4679 |
2.4679 |
2.8356 |
2.4487 |
1.4341 |
|
1.4293 |
2.1849 |
3.4443 |
3.9314 |
3.4558 |
3.4558 |
3.9314 |
3.4443 |
2.1849 |
| C10 |
2.4679 |
2.8356 |
2.4487 |
1.4341 |
1.4341 |
2.4487 |
2.8356 |
2.4679 |
1.4293 |
| 3.4558 |
3.9314 |
3.4443 |
2.1849 |
2.1849 |
3.4443 |
3.9314 |
3.4558 |
| H11 |
1.0966 |
2.1572 |
3.4392 |
3.9189 |
4.6495 |
4.9048 |
4.1088 |
2.7318 |
2.1849 |
3.4558 |
| 2.4899 |
4.3366 |
5.0155 |
5.6026 |
5.9827 |
4.8151 |
2.4969 |
| H12 |
2.1533 |
1.0958 |
2.1901 |
3.4250 |
5.3653 |
6.1735 |
5.8751 |
4.6575 |
3.4443 |
3.9314 |
2.4899 |
| 2.5136 |
4.3366 |
5.9827 |
7.2522 |
6.8027 |
4.8151 |
| H13 |
3.4250 |
2.1901 |
1.0958 |
2.1533 |
4.6575 |
5.8751 |
6.1735 |
5.3653 |
3.9314 |
3.4443 |
4.3366 |
2.5136 |
| 2.4899 |
4.8151 |
6.8027 |
7.2522 |
5.9827 |
| H14 |
3.9189 |
3.4392 |
2.1572 |
1.0966 |
2.7318 |
4.1088 |
4.9048 |
4.6495 |
3.4558 |
2.1849 |
5.0155 |
4.3366 |
2.4899 |
| 2.4969 |
4.8151 |
5.9827 |
5.6026 |
| H15 |
4.6495 |
4.9048 |
4.1088 |
2.7318 |
1.0966 |
2.1572 |
3.4392 |
3.9189 |
3.4558 |
2.1849 |
5.6026 |
5.9827 |
4.8151 |
2.4969 |
| 2.4899 |
4.3366 |
5.0155 |
| H16 |
5.3653 |
6.1735 |
5.8751 |
4.6575 |
2.1533 |
1.0958 |
2.1901 |
3.4250 |
3.9314 |
3.4443 |
5.9827 |
7.2522 |
6.8027 |
4.8151 |
2.4899 |
| 2.5136 |
4.3366 |
| H17 |
4.6575 |
5.8751 |
6.1735 |
5.3653 |
3.4250 |
2.1901 |
1.0958 |
2.1533 |
3.4443 |
3.9314 |
4.8151 |
6.8027 |
7.2522 |
5.9827 |
4.3366 |
2.5136 |
| 2.4899 |
| H18 |
2.7318 |
4.1088 |
4.9048 |
4.6495 |
3.9189 |
3.4392 |
2.1572 |
1.0966 |
2.1849 |
3.4558 |
2.4969 |
4.8151 |
5.9827 |
5.6026 |
5.0155 |
4.3366 |
2.4899 |
|
Maximum atom distance is 7.2522Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.210 |
|
C1 |
C9 |
C8 |
121.888 |
|
C1 |
C9 |
C10 |
119.056 |
|
C2 |
C1 |
C9 |
120.734 |
|
C2 |
C3 |
C4 |
120.210 |
|
C3 |
C4 |
C10 |
120.734 |
|
C4 |
C10 |
C5 |
121.888 |
|
C4 |
C10 |
C9 |
119.056 |
|
C5 |
C6 |
C7 |
120.210 |
|
C5 |
C10 |
C9 |
119.056 |
|
C6 |
C5 |
C10 |
120.734 |
|
C6 |
C7 |
C8 |
120.210 |
|
C7 |
C8 |
C9 |
120.734 |
|
C8 |
C9 |
C10 |
119.056 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.172 |
|
C2 |
C1 |
H11 |
120.479 |
|
C2 |
C3 |
H13 |
119.618 |
|
C3 |
C2 |
H12 |
119.618 |
|
C3 |
C4 |
H14 |
120.479 |
|
C4 |
C3 |
H13 |
120.172 |
|
C5 |
C6 |
H16 |
120.172 |
|
C6 |
C5 |
H15 |
120.479 |
|
C6 |
C7 |
H17 |
119.618 |
|
C7 |
C6 |
H16 |
119.618 |
|
C7 |
C8 |
H18 |
120.479 |
|
C8 |
C7 |
H17 |
120.172 |
|
C9 |
C1 |
H11 |
118.787 |
|
C9 |
C8 |
H18 |
118.787 |
|
C10 |
C4 |
H14 |
118.787 |
|
C10 |
C5 |
H15 |
118.787 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.