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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
M06-2X/6-311G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2413 |
1.3976 |
|
1.3976 |
0.0000 |
1.2413 |
| C2 |
0.0000 |
2.4234 |
0.7077 |
|
0.7077 |
0.0000 |
2.4234 |
| C3 |
0.0000 |
2.4234 |
-0.7077 |
|
-0.7077 |
0.0000 |
2.4234 |
| C4 |
0.0000 |
1.2413 |
-1.3976 |
|
-1.3976 |
0.0000 |
1.2413 |
| C5 |
0.0000 |
-1.2413 |
-1.3976 |
|
-1.3976 |
0.0000 |
-1.2413 |
| C6 |
0.0000 |
-2.4234 |
-0.7077 |
|
-0.7077 |
0.0000 |
-2.4234 |
| C7 |
0.0000 |
-2.4234 |
0.7077 |
|
0.7077 |
0.0000 |
-2.4234 |
| C8 |
0.0000 |
-1.2413 |
1.3976 |
|
1.3976 |
0.0000 |
-1.2413 |
| C9 |
0.0000 |
0.0000 |
0.7105 |
|
0.7105 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7105 |
|
-0.7105 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2368 |
2.4831 |
|
2.4831 |
0.0000 |
1.2368 |
| H12 |
0.0000 |
3.3662 |
1.2430 |
|
1.2430 |
0.0000 |
3.3662 |
| H13 |
0.0000 |
3.3662 |
-1.2430 |
|
-1.2430 |
0.0000 |
3.3662 |
| H14 |
0.0000 |
1.2368 |
-2.4831 |
|
-2.4831 |
0.0000 |
1.2368 |
| H15 |
0.0000 |
-1.2368 |
-2.4831 |
|
-2.4831 |
0.0000 |
-1.2368 |
| H16 |
0.0000 |
-3.3662 |
-1.2430 |
|
-1.2430 |
0.0000 |
-3.3662 |
| H17 |
0.0000 |
-3.3662 |
1.2430 |
|
1.2430 |
0.0000 |
-3.3662 |
| H18 |
0.0000 |
-1.2368 |
2.4831 |
|
2.4831 |
0.0000 |
-1.2368 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3687 |
2.4145 |
2.7952 |
3.7385 |
4.2264 |
3.7291 |
2.4826 |
1.4188 |
2.4464 |
1.0855 |
2.1305 |
3.3894 |
3.8807 |
4.6044 |
5.3105 |
4.6101 |
2.7054 |
| C2 |
1.3687 |
|
1.4155 |
2.4145 |
4.2264 |
5.0493 |
4.8468 |
3.7291 |
2.4234 |
2.8079 |
2.1354 |
1.0841 |
2.1666 |
3.4043 |
4.8557 |
6.1094 |
5.8143 |
4.0680 |
| C3 |
2.4145 |
1.4155 |
|
1.3687 |
3.7291 |
4.8468 |
5.0493 |
4.2264 |
2.8079 |
2.4234 |
3.4043 |
2.1666 |
1.0841 |
2.1354 |
4.0680 |
5.8143 |
6.1094 |
4.8557 |
| C4 |
2.7952 |
2.4145 |
1.3687 |
| 2.4826 |
3.7291 |
4.2264 |
3.7385 |
2.4464 |
1.4188 |
3.8807 |
3.3894 |
2.1305 |
1.0855 |
2.7054 |
4.6101 |
5.3105 |
4.6044 |
| C5 |
3.7385 |
4.2264 |
3.7291 |
2.4826 |
|
1.3687 |
2.4145 |
2.7952 |
2.4464 |
1.4188 |
4.6044 |
5.3105 |
4.6101 |
2.7054 |
1.0855 |
2.1305 |
3.3894 |
3.8807 |
| C6 |
4.2264 |
5.0493 |
4.8468 |
3.7291 |
1.3687 |
|
1.4155 |
2.4145 |
2.8079 |
2.4234 |
4.8557 |
6.1094 |
5.8143 |
4.0680 |
2.1354 |
1.0841 |
2.1666 |
3.4043 |
| C7 |
3.7291 |
4.8468 |
5.0493 |
4.2264 |
2.4145 |
1.4155 |
|
1.3687 |
2.4234 |
2.8079 |
4.0680 |
5.8143 |
6.1094 |
4.8557 |
3.4043 |
2.1666 |
1.0841 |
2.1354 |
| C8 |
2.4826 |
3.7291 |
4.2264 |
3.7385 |
2.7952 |
2.4145 |
1.3687 |
|
1.4188 |
2.4464 |
2.7054 |
4.6101 |
5.3105 |
4.6044 |
3.8807 |
3.3894 |
2.1305 |
1.0855 |
| C9 |
1.4188 |
2.4234 |
2.8079 |
2.4464 |
2.4464 |
2.8079 |
2.4234 |
1.4188 |
|
1.4210 |
2.1614 |
3.4081 |
3.8920 |
3.4247 |
3.4247 |
3.8920 |
3.4081 |
2.1614 |
| C10 |
2.4464 |
2.8079 |
2.4234 |
1.4188 |
1.4188 |
2.4234 |
2.8079 |
2.4464 |
1.4210 |
| 3.4247 |
3.8920 |
3.4081 |
2.1614 |
2.1614 |
3.4081 |
3.8920 |
3.4247 |
| H11 |
1.0855 |
2.1354 |
3.4043 |
3.8807 |
4.6044 |
4.8557 |
4.0680 |
2.7054 |
2.1614 |
3.4247 |
| 2.4642 |
4.2916 |
4.9661 |
5.5480 |
5.9221 |
4.7671 |
2.4735 |
| H12 |
2.1305 |
1.0841 |
2.1666 |
3.3894 |
5.3105 |
6.1094 |
5.8143 |
4.6101 |
3.4081 |
3.8920 |
2.4642 |
| 2.4860 |
4.2916 |
5.9221 |
7.1768 |
6.7324 |
4.7671 |
| H13 |
3.3894 |
2.1666 |
1.0841 |
2.1305 |
4.6101 |
5.8143 |
6.1094 |
5.3105 |
3.8920 |
3.4081 |
4.2916 |
2.4860 |
| 2.4642 |
4.7671 |
6.7324 |
7.1768 |
5.9221 |
| H14 |
3.8807 |
3.4043 |
2.1354 |
1.0855 |
2.7054 |
4.0680 |
4.8557 |
4.6044 |
3.4247 |
2.1614 |
4.9661 |
4.2916 |
2.4642 |
| 2.4735 |
4.7671 |
5.9221 |
5.5480 |
| H15 |
4.6044 |
4.8557 |
4.0680 |
2.7054 |
1.0855 |
2.1354 |
3.4043 |
3.8807 |
3.4247 |
2.1614 |
5.5480 |
5.9221 |
4.7671 |
2.4735 |
| 2.4642 |
4.2916 |
4.9661 |
| H16 |
5.3105 |
6.1094 |
5.8143 |
4.6101 |
2.1305 |
1.0841 |
2.1666 |
3.3894 |
3.8920 |
3.4081 |
5.9221 |
7.1768 |
6.7324 |
4.7671 |
2.4642 |
| 2.4860 |
4.2916 |
| H17 |
4.6101 |
5.8143 |
6.1094 |
5.3105 |
3.3894 |
2.1666 |
1.0841 |
2.1305 |
3.4081 |
3.8920 |
4.7671 |
6.7324 |
7.1768 |
5.9221 |
4.2916 |
2.4860 |
| 2.4642 |
| H18 |
2.7054 |
4.0680 |
4.8557 |
4.6044 |
3.8807 |
3.4043 |
2.1354 |
1.0855 |
2.1614 |
3.4247 |
2.4735 |
4.7671 |
5.9221 |
5.5480 |
4.9661 |
4.2916 |
2.4642 |
|
Maximum atom distance is 7.1768Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.267 |
|
C1 |
C9 |
C8 |
122.067 |
|
C1 |
C9 |
C10 |
118.967 |
|
C2 |
C1 |
C9 |
120.766 |
|
C2 |
C3 |
C4 |
120.267 |
|
C3 |
C4 |
C10 |
120.766 |
|
C4 |
C10 |
C5 |
122.067 |
|
C4 |
C10 |
C9 |
118.967 |
|
C5 |
C6 |
C7 |
120.267 |
|
C5 |
C10 |
C9 |
118.967 |
|
C6 |
C5 |
C10 |
120.766 |
|
C6 |
C7 |
C8 |
120.267 |
|
C7 |
C8 |
C9 |
120.766 |
|
C8 |
C9 |
C10 |
118.967 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.149 |
|
C2 |
C1 |
H11 |
120.507 |
|
C2 |
C3 |
H13 |
119.585 |
|
C3 |
C2 |
H12 |
119.585 |
|
C3 |
C4 |
H14 |
120.507 |
|
C4 |
C3 |
H13 |
120.149 |
|
C5 |
C6 |
H16 |
120.149 |
|
C6 |
C5 |
H15 |
120.507 |
|
C6 |
C7 |
H17 |
119.585 |
|
C7 |
C6 |
H16 |
119.585 |
|
C7 |
C8 |
H18 |
120.507 |
|
C8 |
C7 |
H17 |
120.149 |
|
C9 |
C1 |
H11 |
118.727 |
|
C9 |
C8 |
H18 |
118.727 |
|
C10 |
C4 |
H14 |
118.727 |
|
C10 |
C5 |
H15 |
118.727 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.