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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
CBS-Q
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2440 |
1.3942 |
|
1.3942 |
0.0000 |
1.2440 |
| C2 |
0.0000 |
2.4192 |
0.7093 |
|
0.7093 |
0.0000 |
2.4192 |
| C3 |
0.0000 |
2.4192 |
-0.7093 |
|
-0.7093 |
0.0000 |
2.4192 |
| C4 |
0.0000 |
1.2440 |
-1.3942 |
|
-1.3942 |
0.0000 |
1.2440 |
| C5 |
0.0000 |
-1.2440 |
-1.3942 |
|
-1.3942 |
0.0000 |
-1.2440 |
| C6 |
0.0000 |
-2.4192 |
-0.7093 |
|
-0.7093 |
0.0000 |
-2.4192 |
| C7 |
0.0000 |
-2.4192 |
0.7093 |
|
0.7093 |
0.0000 |
-2.4192 |
| C8 |
0.0000 |
-1.2440 |
1.3942 |
|
1.3942 |
0.0000 |
-1.2440 |
| C9 |
0.0000 |
0.0000 |
0.7052 |
|
0.7052 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7052 |
|
-0.7052 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2413 |
2.4731 |
|
2.4731 |
0.0000 |
1.2413 |
| H12 |
0.0000 |
3.3575 |
1.2405 |
|
1.2405 |
0.0000 |
3.3575 |
| H13 |
0.0000 |
3.3575 |
-1.2405 |
|
-1.2405 |
0.0000 |
3.3575 |
| H14 |
0.0000 |
1.2413 |
-2.4731 |
|
-2.4731 |
0.0000 |
1.2413 |
| H15 |
0.0000 |
-1.2413 |
-2.4731 |
|
-2.4731 |
0.0000 |
-1.2413 |
| H16 |
0.0000 |
-3.3575 |
-1.2405 |
|
-1.2405 |
0.0000 |
-3.3575 |
| H17 |
0.0000 |
-3.3575 |
1.2405 |
|
1.2405 |
0.0000 |
-3.3575 |
| H18 |
0.0000 |
-1.2413 |
2.4731 |
|
2.4731 |
0.0000 |
-1.2413 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3602 |
2.4094 |
2.7883 |
3.7370 |
4.2241 |
3.7267 |
2.4880 |
1.4221 |
2.4402 |
1.0789 |
2.1190 |
3.3776 |
3.8672 |
4.5970 |
5.3024 |
4.6041 |
2.7094 |
| C2 |
1.3602 |
|
1.4186 |
2.4094 |
4.2241 |
5.0420 |
4.8383 |
3.7267 |
2.4192 |
2.8023 |
2.1209 |
1.0782 |
2.1638 |
3.3933 |
4.8504 |
6.0968 |
5.8010 |
4.0633 |
| C3 |
2.4094 |
1.4186 |
|
1.3602 |
3.7267 |
4.8383 |
5.0420 |
4.2241 |
2.8023 |
2.4192 |
3.3933 |
2.1638 |
1.0782 |
2.1209 |
4.0633 |
5.8010 |
6.0968 |
4.8504 |
| C4 |
2.7883 |
2.4094 |
1.3602 |
| 2.4880 |
3.7267 |
4.2241 |
3.7370 |
2.4402 |
1.4221 |
3.8672 |
3.3776 |
2.1190 |
1.0789 |
2.7094 |
4.6041 |
5.3024 |
4.5970 |
| C5 |
3.7370 |
4.2241 |
3.7267 |
2.4880 |
|
1.3602 |
2.4094 |
2.7883 |
2.4402 |
1.4221 |
4.5970 |
5.3024 |
4.6041 |
2.7094 |
1.0789 |
2.1190 |
3.3776 |
3.8672 |
| C6 |
4.2241 |
5.0420 |
4.8383 |
3.7267 |
1.3602 |
|
1.4186 |
2.4094 |
2.8023 |
2.4192 |
4.8504 |
6.0968 |
5.8010 |
4.0633 |
2.1209 |
1.0782 |
2.1638 |
3.3933 |
| C7 |
3.7267 |
4.8383 |
5.0420 |
4.2241 |
2.4094 |
1.4186 |
|
1.3602 |
2.4192 |
2.8023 |
4.0633 |
5.8010 |
6.0968 |
4.8504 |
3.3933 |
2.1638 |
1.0782 |
2.1209 |
| C8 |
2.4880 |
3.7267 |
4.2241 |
3.7370 |
2.7883 |
2.4094 |
1.3602 |
|
1.4221 |
2.4402 |
2.7094 |
4.6041 |
5.3024 |
4.5970 |
3.8672 |
3.3776 |
2.1190 |
1.0789 |
| C9 |
1.4221 |
2.4192 |
2.8023 |
2.4402 |
2.4402 |
2.8023 |
2.4192 |
1.4221 |
|
1.4103 |
2.1602 |
3.3999 |
3.8805 |
3.4120 |
3.4120 |
3.8805 |
3.3999 |
2.1602 |
| C10 |
2.4402 |
2.8023 |
2.4192 |
1.4221 |
1.4221 |
2.4192 |
2.8023 |
2.4402 |
1.4103 |
| 3.4120 |
3.8805 |
3.3999 |
2.1602 |
2.1602 |
3.3999 |
3.8805 |
3.4120 |
| H11 |
1.0789 |
2.1209 |
3.3933 |
3.8672 |
4.5970 |
4.8504 |
4.0633 |
2.7094 |
2.1602 |
3.4120 |
| 2.4489 |
4.2742 |
4.9461 |
5.5342 |
5.9110 |
4.7611 |
2.4827 |
| H12 |
2.1190 |
1.0782 |
2.1638 |
3.3776 |
5.3024 |
6.0968 |
5.8010 |
4.6041 |
3.3999 |
3.8805 |
2.4489 |
| 2.4810 |
4.2742 |
5.9110 |
7.1586 |
6.7149 |
4.7611 |
| H13 |
3.3776 |
2.1638 |
1.0782 |
2.1190 |
4.6041 |
5.8010 |
6.0968 |
5.3024 |
3.8805 |
3.3999 |
4.2742 |
2.4810 |
| 2.4489 |
4.7611 |
6.7149 |
7.1586 |
5.9110 |
| H14 |
3.8672 |
3.3933 |
2.1209 |
1.0789 |
2.7094 |
4.0633 |
4.8504 |
4.5970 |
3.4120 |
2.1602 |
4.9461 |
4.2742 |
2.4489 |
| 2.4827 |
4.7611 |
5.9110 |
5.5342 |
| H15 |
4.5970 |
4.8504 |
4.0633 |
2.7094 |
1.0789 |
2.1209 |
3.3933 |
3.8672 |
3.4120 |
2.1602 |
5.5342 |
5.9110 |
4.7611 |
2.4827 |
| 2.4489 |
4.2742 |
4.9461 |
| H16 |
5.3024 |
6.0968 |
5.8010 |
4.6041 |
2.1190 |
1.0782 |
2.1638 |
3.3776 |
3.8805 |
3.3999 |
5.9110 |
7.1586 |
6.7149 |
4.7611 |
2.4489 |
| 2.4810 |
4.2742 |
| H17 |
4.6041 |
5.8010 |
6.0968 |
5.3024 |
3.3776 |
2.1638 |
1.0782 |
2.1190 |
3.3999 |
3.8805 |
4.7611 |
6.7149 |
7.1586 |
5.9110 |
4.2742 |
2.4810 |
| 2.4489 |
| H18 |
2.7094 |
4.0633 |
4.8504 |
4.5970 |
3.8672 |
3.3933 |
2.1209 |
1.0789 |
2.1602 |
3.4120 |
2.4827 |
4.7611 |
5.9110 |
5.5342 |
4.9461 |
4.2742 |
2.4489 |
|
Maximum atom distance is 7.1586Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.234 |
|
C1 |
C9 |
C8 |
122.041 |
|
C1 |
C9 |
C10 |
118.979 |
|
C2 |
C1 |
C9 |
120.787 |
|
C2 |
C3 |
C4 |
120.234 |
|
C3 |
C4 |
C10 |
120.787 |
|
C4 |
C10 |
C5 |
122.041 |
|
C4 |
C10 |
C9 |
118.979 |
|
C5 |
C6 |
C7 |
120.234 |
|
C5 |
C10 |
C9 |
118.979 |
|
C6 |
C5 |
C10 |
120.787 |
|
C6 |
C7 |
C8 |
120.234 |
|
C7 |
C8 |
C9 |
120.787 |
|
C8 |
C9 |
C10 |
118.979 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.250 |
|
C2 |
C1 |
H11 |
120.377 |
|
C2 |
C3 |
H13 |
119.516 |
|
C3 |
C2 |
H12 |
119.516 |
|
C3 |
C4 |
H14 |
120.377 |
|
C4 |
C3 |
H13 |
120.250 |
|
C5 |
C6 |
H16 |
120.250 |
|
C6 |
C5 |
H15 |
120.377 |
|
C6 |
C7 |
H17 |
119.516 |
|
C7 |
C6 |
H16 |
119.516 |
|
C7 |
C8 |
H18 |
120.377 |
|
C8 |
C7 |
H17 |
120.250 |
|
C9 |
C1 |
H11 |
118.836 |
|
C9 |
C8 |
H18 |
118.836 |
|
C10 |
C4 |
H14 |
118.836 |
|
C10 |
C5 |
H15 |
118.836 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.