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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
B2PLYP/6-31G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2497 |
1.4096 |
|
1.4096 |
0.0000 |
1.2497 |
| C2 |
0.0000 |
2.4443 |
0.7118 |
|
0.7118 |
0.0000 |
2.4443 |
| C3 |
0.0000 |
2.4443 |
-0.7118 |
|
-0.7118 |
0.0000 |
2.4443 |
| C4 |
0.0000 |
1.2497 |
-1.4096 |
|
-1.4096 |
0.0000 |
1.2497 |
| C5 |
0.0000 |
-1.2497 |
-1.4096 |
|
-1.4096 |
0.0000 |
-1.2497 |
| C6 |
0.0000 |
-2.4443 |
-0.7118 |
|
-0.7118 |
0.0000 |
-2.4443 |
| C7 |
0.0000 |
-2.4443 |
0.7118 |
|
0.7118 |
0.0000 |
-2.4443 |
| C8 |
0.0000 |
-1.2497 |
1.4096 |
|
1.4096 |
0.0000 |
-1.2497 |
| C9 |
0.0000 |
0.0000 |
0.7191 |
|
0.7191 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7191 |
|
-0.7191 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2471 |
2.4968 |
|
2.4968 |
0.0000 |
1.2471 |
| H12 |
0.0000 |
3.3888 |
1.2469 |
|
1.2469 |
0.0000 |
3.3888 |
| H13 |
0.0000 |
3.3888 |
-1.2469 |
|
-1.2469 |
0.0000 |
3.3888 |
| H14 |
0.0000 |
1.2471 |
-2.4968 |
|
-2.4968 |
0.0000 |
1.2471 |
| H15 |
0.0000 |
-1.2471 |
-2.4968 |
|
-2.4968 |
0.0000 |
-1.2471 |
| H16 |
0.0000 |
-3.3888 |
-1.2469 |
|
-1.2469 |
0.0000 |
-3.3888 |
| H17 |
0.0000 |
-3.3888 |
1.2469 |
|
1.2469 |
0.0000 |
-3.3888 |
| H18 |
0.0000 |
-1.2471 |
2.4968 |
|
2.4968 |
0.0000 |
-1.2471 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3835 |
2.4347 |
2.8193 |
3.7677 |
4.2599 |
3.7594 |
2.4994 |
1.4278 |
2.4685 |
1.0871 |
2.1453 |
3.4108 |
3.9064 |
4.6362 |
5.3454 |
4.6414 |
2.7232 |
| C2 |
1.3835 |
|
1.4236 |
2.4347 |
4.2599 |
5.0917 |
4.8886 |
3.7594 |
2.4443 |
2.8324 |
2.1493 |
1.0856 |
2.1746 |
3.4246 |
4.8910 |
6.1532 |
5.8576 |
4.1003 |
| C3 |
2.4347 |
1.4236 |
|
1.3835 |
3.7594 |
4.8886 |
5.0917 |
4.2599 |
2.8324 |
2.4443 |
3.4246 |
2.1746 |
1.0856 |
2.1493 |
4.1003 |
5.8576 |
6.1532 |
4.8910 |
| C4 |
2.8193 |
2.4347 |
1.3835 |
| 2.4994 |
3.7594 |
4.2599 |
3.7677 |
2.4685 |
1.4278 |
3.9064 |
3.4108 |
2.1453 |
1.0871 |
2.7232 |
4.6414 |
5.3454 |
4.6362 |
| C5 |
3.7677 |
4.2599 |
3.7594 |
2.4994 |
|
1.3835 |
2.4347 |
2.8193 |
2.4685 |
1.4278 |
4.6362 |
5.3454 |
4.6414 |
2.7232 |
1.0871 |
2.1453 |
3.4108 |
3.9064 |
| C6 |
4.2599 |
5.0917 |
4.8886 |
3.7594 |
1.3835 |
|
1.4236 |
2.4347 |
2.8324 |
2.4443 |
4.8910 |
6.1532 |
5.8576 |
4.1003 |
2.1493 |
1.0856 |
2.1746 |
3.4246 |
| C7 |
3.7594 |
4.8886 |
5.0917 |
4.2599 |
2.4347 |
1.4236 |
|
1.3835 |
2.4443 |
2.8324 |
4.1003 |
5.8576 |
6.1532 |
4.8910 |
3.4246 |
2.1746 |
1.0856 |
2.1493 |
| C8 |
2.4994 |
3.7594 |
4.2599 |
3.7677 |
2.8193 |
2.4347 |
1.3835 |
|
1.4278 |
2.4685 |
2.7232 |
4.6414 |
5.3454 |
4.6362 |
3.9064 |
3.4108 |
2.1453 |
1.0871 |
| C9 |
1.4278 |
2.4443 |
2.8324 |
2.4685 |
2.4685 |
2.8324 |
2.4443 |
1.4278 |
|
1.4383 |
2.1715 |
3.4297 |
3.9178 |
3.4492 |
3.4492 |
3.9178 |
3.4297 |
2.1715 |
| C10 |
2.4685 |
2.8324 |
2.4443 |
1.4278 |
1.4278 |
2.4443 |
2.8324 |
2.4685 |
1.4383 |
| 3.4492 |
3.9178 |
3.4297 |
2.1715 |
2.1715 |
3.4297 |
3.9178 |
3.4492 |
| H11 |
1.0871 |
2.1493 |
3.4246 |
3.9064 |
4.6362 |
4.8910 |
4.1003 |
2.7232 |
2.1715 |
3.4492 |
| 2.4797 |
4.3130 |
4.9935 |
5.5818 |
5.9588 |
4.8015 |
2.4942 |
| H12 |
2.1453 |
1.0856 |
2.1746 |
3.4108 |
5.3454 |
6.1532 |
5.8576 |
4.6414 |
3.4297 |
3.9178 |
2.4797 |
| 2.4939 |
4.3130 |
5.9588 |
7.2219 |
6.7776 |
4.8015 |
| H13 |
3.4108 |
2.1746 |
1.0856 |
2.1453 |
4.6414 |
5.8576 |
6.1532 |
5.3454 |
3.9178 |
3.4297 |
4.3130 |
2.4939 |
| 2.4797 |
4.8015 |
6.7776 |
7.2219 |
5.9588 |
| H14 |
3.9064 |
3.4246 |
2.1493 |
1.0871 |
2.7232 |
4.1003 |
4.8910 |
4.6362 |
3.4492 |
2.1715 |
4.9935 |
4.3130 |
2.4797 |
| 2.4942 |
4.8015 |
5.9588 |
5.5818 |
| H15 |
4.6362 |
4.8910 |
4.1003 |
2.7232 |
1.0871 |
2.1493 |
3.4246 |
3.9064 |
3.4492 |
2.1715 |
5.5818 |
5.9588 |
4.8015 |
2.4942 |
| 2.4797 |
4.3130 |
4.9935 |
| H16 |
5.3454 |
6.1532 |
5.8576 |
4.6414 |
2.1453 |
1.0856 |
2.1746 |
3.4108 |
3.9178 |
3.4297 |
5.9588 |
7.2219 |
6.7776 |
4.8015 |
2.4797 |
| 2.4939 |
4.3130 |
| H17 |
4.6414 |
5.8576 |
6.1532 |
5.3454 |
3.4108 |
2.1746 |
1.0856 |
2.1453 |
3.4297 |
3.9178 |
4.8015 |
6.7776 |
7.2219 |
5.9588 |
4.3130 |
2.4939 |
| 2.4797 |
| H18 |
2.7232 |
4.1003 |
4.8910 |
4.6362 |
3.9064 |
3.4246 |
2.1493 |
1.0871 |
2.1715 |
3.4492 |
2.4942 |
4.8015 |
5.9588 |
5.5818 |
4.9935 |
4.3130 |
2.4797 |
|
Maximum atom distance is 7.2219Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.292 |
|
C1 |
C9 |
C8 |
122.155 |
|
C1 |
C9 |
C10 |
118.922 |
|
C2 |
C1 |
C9 |
120.786 |
|
C2 |
C3 |
C4 |
120.292 |
|
C3 |
C4 |
C10 |
120.786 |
|
C4 |
C10 |
C5 |
122.155 |
|
C4 |
C10 |
C9 |
118.922 |
|
C5 |
C6 |
C7 |
120.292 |
|
C5 |
C10 |
C9 |
118.922 |
|
C6 |
C5 |
C10 |
120.786 |
|
C6 |
C7 |
C8 |
120.292 |
|
C7 |
C8 |
C9 |
120.786 |
|
C8 |
C9 |
C10 |
118.922 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.173 |
|
C2 |
C1 |
H11 |
120.428 |
|
C2 |
C3 |
H13 |
119.535 |
|
C3 |
C2 |
H12 |
119.535 |
|
C3 |
C4 |
H14 |
120.428 |
|
C4 |
C3 |
H13 |
120.173 |
|
C5 |
C6 |
H16 |
120.173 |
|
C6 |
C5 |
H15 |
120.428 |
|
C6 |
C7 |
H17 |
119.535 |
|
C7 |
C6 |
H16 |
119.535 |
|
C7 |
C8 |
H18 |
120.428 |
|
C8 |
C7 |
H17 |
120.173 |
|
C9 |
C1 |
H11 |
118.786 |
|
C9 |
C8 |
H18 |
118.786 |
|
C10 |
C4 |
H14 |
118.786 |
|
C10 |
C5 |
H15 |
118.786 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.