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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
B1B95/CEP-31G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2565 |
1.4208 |
|
1.4208 |
0.0000 |
1.2565 |
| C2 |
0.0000 |
2.4627 |
0.7173 |
|
0.7173 |
0.0000 |
2.4627 |
| C3 |
0.0000 |
2.4627 |
-0.7173 |
|
-0.7173 |
0.0000 |
2.4627 |
| C4 |
0.0000 |
1.2565 |
-1.4208 |
|
-1.4208 |
0.0000 |
1.2565 |
| C5 |
0.0000 |
-1.2565 |
-1.4208 |
|
-1.4208 |
0.0000 |
-1.2565 |
| C6 |
0.0000 |
-2.4627 |
-0.7173 |
|
-0.7173 |
0.0000 |
-2.4627 |
| C7 |
0.0000 |
-2.4627 |
0.7173 |
|
0.7173 |
0.0000 |
-2.4627 |
| C8 |
0.0000 |
-1.2565 |
1.4208 |
|
1.4208 |
0.0000 |
-1.2565 |
| C9 |
0.0000 |
0.0000 |
0.7241 |
|
0.7241 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7241 |
|
-0.7241 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2525 |
2.5147 |
|
2.5147 |
0.0000 |
1.2525 |
| H12 |
0.0000 |
3.4125 |
1.2587 |
|
1.2587 |
0.0000 |
3.4125 |
| H13 |
0.0000 |
3.4125 |
-1.2587 |
|
-1.2587 |
0.0000 |
3.4125 |
| H14 |
0.0000 |
1.2525 |
-2.5147 |
|
-2.5147 |
0.0000 |
1.2525 |
| H15 |
0.0000 |
-1.2525 |
-2.5147 |
|
-2.5147 |
0.0000 |
-1.2525 |
| H16 |
0.0000 |
-3.4125 |
-1.2587 |
|
-1.2587 |
0.0000 |
-3.4125 |
| H17 |
0.0000 |
-3.4125 |
1.2587 |
|
1.2587 |
0.0000 |
-3.4125 |
| H18 |
0.0000 |
-1.2525 |
2.5147 |
|
2.5147 |
0.0000 |
-1.2525 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3964 |
2.4548 |
2.8415 |
3.7933 |
4.2899 |
3.7851 |
2.5129 |
1.4367 |
2.4858 |
1.0939 |
2.1621 |
3.4392 |
3.9355 |
4.6672 |
5.3832 |
4.6718 |
2.7370 |
| C2 |
1.3964 |
|
1.4345 |
2.4548 |
4.2899 |
5.1300 |
4.9253 |
3.7851 |
2.4627 |
2.8534 |
2.1669 |
1.0933 |
2.1924 |
3.4511 |
4.9242 |
6.1985 |
5.9000 |
4.1271 |
| C3 |
2.4548 |
1.4345 |
|
1.3964 |
3.7851 |
4.9253 |
5.1300 |
4.2899 |
2.8534 |
2.4627 |
3.4511 |
2.1924 |
1.0933 |
2.1669 |
4.1271 |
5.9000 |
6.1985 |
4.9242 |
| C4 |
2.8415 |
2.4548 |
1.3964 |
| 2.5129 |
3.7851 |
4.2899 |
3.7933 |
2.4858 |
1.4367 |
3.9355 |
3.4392 |
2.1621 |
1.0939 |
2.7370 |
4.6718 |
5.3832 |
4.6672 |
| C5 |
3.7933 |
4.2899 |
3.7851 |
2.5129 |
|
1.3964 |
2.4548 |
2.8415 |
2.4858 |
1.4367 |
4.6672 |
5.3832 |
4.6718 |
2.7370 |
1.0939 |
2.1621 |
3.4392 |
3.9355 |
| C6 |
4.2899 |
5.1300 |
4.9253 |
3.7851 |
1.3964 |
|
1.4345 |
2.4548 |
2.8534 |
2.4627 |
4.9242 |
6.1985 |
5.9000 |
4.1271 |
2.1669 |
1.0933 |
2.1924 |
3.4511 |
| C7 |
3.7851 |
4.9253 |
5.1300 |
4.2899 |
2.4548 |
1.4345 |
|
1.3964 |
2.4627 |
2.8534 |
4.1271 |
5.9000 |
6.1985 |
4.9242 |
3.4511 |
2.1924 |
1.0933 |
2.1669 |
| C8 |
2.5129 |
3.7851 |
4.2899 |
3.7933 |
2.8415 |
2.4548 |
1.3964 |
|
1.4367 |
2.4858 |
2.7370 |
4.6718 |
5.3832 |
4.6672 |
3.9355 |
3.4392 |
2.1621 |
1.0939 |
| C9 |
1.4367 |
2.4627 |
2.8534 |
2.4858 |
2.4858 |
2.8534 |
2.4627 |
1.4367 |
|
1.4481 |
2.1852 |
3.4541 |
3.9467 |
3.4725 |
3.4725 |
3.9467 |
3.4541 |
2.1852 |
| C10 |
2.4858 |
2.8534 |
2.4627 |
1.4367 |
1.4367 |
2.4627 |
2.8534 |
2.4858 |
1.4481 |
| 3.4725 |
3.9467 |
3.4541 |
2.1852 |
2.1852 |
3.4541 |
3.9467 |
3.4725 |
| H11 |
1.0939 |
2.1669 |
3.4511 |
3.9355 |
4.6672 |
4.9242 |
4.1271 |
2.7370 |
2.1852 |
3.4725 |
| 2.4986 |
4.3479 |
5.0294 |
5.6187 |
6.0000 |
4.8311 |
2.5049 |
| H12 |
2.1621 |
1.0933 |
2.1924 |
3.4392 |
5.3832 |
6.1985 |
5.9000 |
4.6718 |
3.4541 |
3.9467 |
2.4986 |
| 2.5174 |
4.3479 |
6.0000 |
7.2744 |
6.8250 |
4.8311 |
| H13 |
3.4392 |
2.1924 |
1.0933 |
2.1621 |
4.6718 |
5.9000 |
6.1985 |
5.3832 |
3.9467 |
3.4541 |
4.3479 |
2.5174 |
| 2.4986 |
4.8311 |
6.8250 |
7.2744 |
6.0000 |
| H14 |
3.9355 |
3.4511 |
2.1669 |
1.0939 |
2.7370 |
4.1271 |
4.9242 |
4.6672 |
3.4725 |
2.1852 |
5.0294 |
4.3479 |
2.4986 |
| 2.5049 |
4.8311 |
6.0000 |
5.6187 |
| H15 |
4.6672 |
4.9242 |
4.1271 |
2.7370 |
1.0939 |
2.1669 |
3.4511 |
3.9355 |
3.4725 |
2.1852 |
5.6187 |
6.0000 |
4.8311 |
2.5049 |
| 2.4986 |
4.3479 |
5.0294 |
| H16 |
5.3832 |
6.1985 |
5.9000 |
4.6718 |
2.1621 |
1.0933 |
2.1924 |
3.4392 |
3.9467 |
3.4541 |
6.0000 |
7.2744 |
6.8250 |
4.8311 |
2.4986 |
| 2.5174 |
4.3479 |
| H17 |
4.6718 |
5.9000 |
6.1985 |
5.3832 |
3.4392 |
2.1924 |
1.0933 |
2.1621 |
3.4541 |
3.9467 |
4.8311 |
6.8250 |
7.2744 |
6.0000 |
4.3479 |
2.5174 |
| 2.4986 |
| H18 |
2.7370 |
4.1271 |
4.9242 |
4.6672 |
3.9355 |
3.4511 |
2.1669 |
1.0939 |
2.1852 |
3.4725 |
2.5049 |
4.8311 |
6.0000 |
5.6187 |
5.0294 |
4.3479 |
2.4986 |
|
Maximum atom distance is 7.2744Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.252 |
|
C1 |
C9 |
C8 |
121.985 |
|
C1 |
C9 |
C10 |
119.008 |
|
C2 |
C1 |
C9 |
120.740 |
|
C2 |
C3 |
C4 |
120.252 |
|
C3 |
C4 |
C10 |
120.740 |
|
C4 |
C10 |
C5 |
121.985 |
|
C4 |
C10 |
C9 |
119.008 |
|
C5 |
C6 |
C7 |
120.252 |
|
C5 |
C10 |
C9 |
119.008 |
|
C6 |
C5 |
C10 |
120.740 |
|
C6 |
C7 |
C8 |
120.252 |
|
C7 |
C8 |
C9 |
120.740 |
|
C8 |
C9 |
C10 |
119.008 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.062 |
|
C2 |
C1 |
H11 |
120.463 |
|
C2 |
C3 |
H13 |
119.685 |
|
C3 |
C2 |
H12 |
119.685 |
|
C3 |
C4 |
H14 |
120.463 |
|
C4 |
C3 |
H13 |
120.062 |
|
C5 |
C6 |
H16 |
120.062 |
|
C6 |
C5 |
H15 |
120.463 |
|
C6 |
C7 |
H17 |
119.685 |
|
C7 |
C6 |
H16 |
119.685 |
|
C7 |
C8 |
H18 |
120.463 |
|
C8 |
C7 |
H17 |
120.062 |
|
C9 |
C1 |
H11 |
118.797 |
|
C9 |
C8 |
H18 |
118.797 |
|
C10 |
C4 |
H14 |
118.797 |
|
C10 |
C5 |
H15 |
118.797 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.