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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
HF/STO-3G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2526 |
1.3953 |
|
1.3953 |
0.0000 |
1.2526 |
| C2 |
0.0000 |
2.4211 |
0.7127 |
|
0.7127 |
0.0000 |
2.4211 |
| C3 |
0.0000 |
2.4211 |
-0.7127 |
|
-0.7127 |
0.0000 |
2.4211 |
| C4 |
0.0000 |
1.2526 |
-1.3953 |
|
-1.3953 |
0.0000 |
1.2526 |
| C5 |
0.0000 |
-1.2526 |
-1.3953 |
|
-1.3953 |
0.0000 |
-1.2526 |
| C6 |
0.0000 |
-2.4211 |
-0.7127 |
|
-0.7127 |
0.0000 |
-2.4211 |
| C7 |
0.0000 |
-2.4211 |
0.7127 |
|
0.7127 |
0.0000 |
-2.4211 |
| C8 |
0.0000 |
-1.2526 |
1.3953 |
|
1.3953 |
0.0000 |
-1.2526 |
| C9 |
0.0000 |
0.0000 |
0.7025 |
|
0.7025 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7025 |
|
-0.7025 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2444 |
2.4779 |
|
2.4779 |
0.0000 |
1.2444 |
| H12 |
0.0000 |
3.3667 |
1.2396 |
|
1.2396 |
0.0000 |
3.3667 |
| H13 |
0.0000 |
3.3667 |
-1.2396 |
|
-1.2396 |
0.0000 |
3.3667 |
| H14 |
0.0000 |
1.2444 |
-2.4779 |
|
-2.4779 |
0.0000 |
1.2444 |
| H15 |
0.0000 |
-1.2444 |
-2.4779 |
|
-2.4779 |
0.0000 |
-1.2444 |
| H16 |
0.0000 |
-3.3667 |
-1.2396 |
|
-1.2396 |
0.0000 |
-3.3667 |
| H17 |
0.0000 |
-3.3667 |
1.2396 |
|
1.2396 |
0.0000 |
-3.3667 |
| H18 |
0.0000 |
-1.2444 |
2.4779 |
|
2.4779 |
0.0000 |
-1.2444 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3532 |
2.4102 |
2.7906 |
3.7501 |
4.2355 |
3.7365 |
2.5052 |
1.4314 |
2.4433 |
1.0827 |
2.1198 |
3.3782 |
3.8733 |
4.6084 |
5.3180 |
4.6219 |
2.7215 |
| C2 |
1.3532 |
|
1.4254 |
2.4102 |
4.2355 |
5.0476 |
4.8421 |
3.7365 |
2.4211 |
2.8043 |
2.1215 |
1.0825 |
2.1693 |
3.4007 |
4.8596 |
6.1082 |
5.8117 |
4.0683 |
| C3 |
2.4102 |
1.4254 |
|
1.3532 |
3.7365 |
4.8421 |
5.0476 |
4.2355 |
2.8043 |
2.4211 |
3.4007 |
2.1693 |
1.0825 |
2.1215 |
4.0683 |
5.8117 |
6.1082 |
4.8596 |
| C4 |
2.7906 |
2.4102 |
1.3532 |
| 2.5052 |
3.7365 |
4.2355 |
3.7501 |
2.4433 |
1.4314 |
3.8733 |
3.3782 |
2.1198 |
1.0827 |
2.7215 |
4.6219 |
5.3180 |
4.6084 |
| C5 |
3.7501 |
4.2355 |
3.7365 |
2.5052 |
|
1.3532 |
2.4102 |
2.7906 |
2.4433 |
1.4314 |
4.6084 |
5.3180 |
4.6219 |
2.7215 |
1.0827 |
2.1198 |
3.3782 |
3.8733 |
| C6 |
4.2355 |
5.0476 |
4.8421 |
3.7365 |
1.3532 |
|
1.4254 |
2.4102 |
2.8043 |
2.4211 |
4.8596 |
6.1082 |
5.8117 |
4.0683 |
2.1215 |
1.0825 |
2.1693 |
3.4007 |
| C7 |
3.7365 |
4.8421 |
5.0476 |
4.2355 |
2.4102 |
1.4254 |
|
1.3532 |
2.4211 |
2.8043 |
4.0683 |
5.8117 |
6.1082 |
4.8596 |
3.4007 |
2.1693 |
1.0825 |
2.1215 |
| C8 |
2.5052 |
3.7365 |
4.2355 |
3.7501 |
2.7906 |
2.4102 |
1.3532 |
|
1.4314 |
2.4433 |
2.7215 |
4.6219 |
5.3180 |
4.6084 |
3.8733 |
3.3782 |
2.1198 |
1.0827 |
| C9 |
1.4314 |
2.4211 |
2.8043 |
2.4433 |
2.4433 |
2.8043 |
2.4211 |
1.4314 |
|
1.4050 |
2.1681 |
3.4093 |
3.8867 |
3.4152 |
3.4152 |
3.8867 |
3.4093 |
2.1681 |
| C10 |
2.4433 |
2.8043 |
2.4211 |
1.4314 |
1.4314 |
2.4211 |
2.8043 |
2.4433 |
1.4050 |
| 3.4152 |
3.8867 |
3.4093 |
2.1681 |
2.1681 |
3.4093 |
3.8867 |
3.4152 |
| H11 |
1.0827 |
2.1215 |
3.4007 |
3.8733 |
4.6084 |
4.8596 |
4.0683 |
2.7215 |
2.1681 |
3.4152 |
| 2.4572 |
4.2807 |
4.9559 |
5.5457 |
5.9230 |
4.7744 |
2.4887 |
| H12 |
2.1198 |
1.0825 |
2.1693 |
3.3782 |
5.3180 |
6.1082 |
5.8117 |
4.6219 |
3.4093 |
3.8867 |
2.4572 |
| 2.4793 |
4.2807 |
5.9230 |
7.1754 |
6.7334 |
4.7744 |
| H13 |
3.3782 |
2.1693 |
1.0825 |
2.1198 |
4.6219 |
5.8117 |
6.1082 |
5.3180 |
3.8867 |
3.4093 |
4.2807 |
2.4793 |
| 2.4572 |
4.7744 |
6.7334 |
7.1754 |
5.9230 |
| H14 |
3.8733 |
3.4007 |
2.1215 |
1.0827 |
2.7215 |
4.0683 |
4.8596 |
4.6084 |
3.4152 |
2.1681 |
4.9559 |
4.2807 |
2.4572 |
| 2.4887 |
4.7744 |
5.9230 |
5.5457 |
| H15 |
4.6084 |
4.8596 |
4.0683 |
2.7215 |
1.0827 |
2.1215 |
3.4007 |
3.8733 |
3.4152 |
2.1681 |
5.5457 |
5.9230 |
4.7744 |
2.4887 |
| 2.4572 |
4.2807 |
4.9559 |
| H16 |
5.3180 |
6.1082 |
5.8117 |
4.6219 |
2.1198 |
1.0825 |
2.1693 |
3.3782 |
3.8867 |
3.4093 |
5.9230 |
7.1754 |
6.7334 |
4.7744 |
2.4572 |
| 2.4793 |
4.2807 |
| H17 |
4.6219 |
5.8117 |
6.1082 |
5.3180 |
3.3782 |
2.1693 |
1.0825 |
2.1198 |
3.4093 |
3.8867 |
4.7744 |
6.7334 |
7.1754 |
5.9230 |
4.2807 |
2.4793 |
| 2.4572 |
| H18 |
2.7215 |
4.0683 |
4.8596 |
4.6084 |
3.8733 |
3.4007 |
2.1215 |
1.0827 |
2.1681 |
3.4152 |
2.4887 |
4.7744 |
5.9230 |
5.5457 |
4.9559 |
4.2807 |
2.4572 |
|
Maximum atom distance is 7.1754Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.293 |
|
C1 |
C9 |
C8 |
122.105 |
|
C1 |
C9 |
C10 |
118.948 |
|
C2 |
C1 |
C9 |
120.760 |
|
C2 |
C3 |
C4 |
120.293 |
|
C3 |
C4 |
C10 |
120.760 |
|
C4 |
C10 |
C5 |
122.105 |
|
C4 |
C10 |
C9 |
118.948 |
|
C5 |
C6 |
C7 |
120.293 |
|
C5 |
C10 |
C9 |
118.948 |
|
C6 |
C5 |
C10 |
120.760 |
|
C6 |
C7 |
C8 |
120.293 |
|
C7 |
C8 |
C9 |
120.760 |
|
C8 |
C9 |
C10 |
118.948 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.581 |
|
C2 |
C1 |
H11 |
120.728 |
|
C2 |
C3 |
H13 |
119.127 |
|
C3 |
C2 |
H12 |
119.127 |
|
C3 |
C4 |
H14 |
120.728 |
|
C4 |
C3 |
H13 |
120.581 |
|
C5 |
C6 |
H16 |
120.581 |
|
C6 |
C5 |
H15 |
120.728 |
|
C6 |
C7 |
H17 |
119.127 |
|
C7 |
C6 |
H16 |
119.127 |
|
C7 |
C8 |
H18 |
120.728 |
|
C8 |
C7 |
H17 |
120.581 |
|
C9 |
C1 |
H11 |
118.512 |
|
C9 |
C8 |
H18 |
118.512 |
|
C10 |
C4 |
H14 |
118.512 |
|
C10 |
C5 |
H15 |
118.512 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.