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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
BLYP/6-31G(2df,p)
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2503 |
1.4093 |
|
1.4093 |
0.0000 |
1.2503 |
| C2 |
0.0000 |
2.4460 |
0.7110 |
|
0.7110 |
0.0000 |
2.4460 |
| C3 |
0.0000 |
2.4460 |
-0.7110 |
|
-0.7110 |
0.0000 |
2.4460 |
| C4 |
0.0000 |
1.2503 |
-1.4093 |
|
-1.4093 |
0.0000 |
1.2503 |
| C5 |
0.0000 |
-1.2503 |
-1.4093 |
|
-1.4093 |
0.0000 |
-1.2503 |
| C6 |
0.0000 |
-2.4460 |
-0.7110 |
|
-0.7110 |
0.0000 |
-2.4460 |
| C7 |
0.0000 |
-2.4460 |
0.7110 |
|
0.7110 |
0.0000 |
-2.4460 |
| C8 |
0.0000 |
-1.2503 |
1.4093 |
|
1.4093 |
0.0000 |
-1.2503 |
| C9 |
0.0000 |
0.0000 |
0.7227 |
|
0.7227 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7227 |
|
-0.7227 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2464 |
2.5023 |
|
2.5023 |
0.0000 |
1.2464 |
| H12 |
0.0000 |
3.3956 |
1.2499 |
|
1.2499 |
0.0000 |
3.3956 |
| H13 |
0.0000 |
3.3956 |
-1.2499 |
|
-1.2499 |
0.0000 |
3.3956 |
| H14 |
0.0000 |
1.2464 |
-2.5023 |
|
-2.5023 |
0.0000 |
1.2464 |
| H15 |
0.0000 |
-1.2464 |
-2.5023 |
|
-2.5023 |
0.0000 |
-1.2464 |
| H16 |
0.0000 |
-3.3956 |
-1.2499 |
|
-1.2499 |
0.0000 |
-3.3956 |
| H17 |
0.0000 |
-3.3956 |
1.2499 |
|
1.2499 |
0.0000 |
-3.3956 |
| H18 |
0.0000 |
-1.2464 |
2.5023 |
|
2.5023 |
0.0000 |
-1.2464 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3846 |
2.4342 |
2.8186 |
3.7680 |
4.2613 |
3.7617 |
2.5007 |
1.4264 |
2.4716 |
1.0930 |
2.1512 |
3.4167 |
3.9116 |
4.6405 |
5.3532 |
4.6487 |
2.7255 |
| C2 |
1.3846 |
|
1.4221 |
2.4342 |
4.2613 |
5.0944 |
4.8919 |
3.7617 |
2.4460 |
2.8352 |
2.1558 |
1.0919 |
2.1788 |
3.4299 |
4.8948 |
6.1619 |
5.8664 |
4.1039 |
| C3 |
2.4342 |
1.4221 |
|
1.3846 |
3.7617 |
4.8919 |
5.0944 |
4.2613 |
2.8352 |
2.4460 |
3.4299 |
2.1788 |
1.0919 |
2.1558 |
4.1039 |
5.8664 |
6.1619 |
4.8948 |
| C4 |
2.8186 |
2.4342 |
1.3846 |
| 2.5007 |
3.7617 |
4.2613 |
3.7680 |
2.4716 |
1.4264 |
3.9116 |
3.4167 |
2.1512 |
1.0930 |
2.7255 |
4.6487 |
5.3532 |
4.6405 |
| C5 |
3.7680 |
4.2613 |
3.7617 |
2.5007 |
|
1.3846 |
2.4342 |
2.8186 |
2.4716 |
1.4264 |
4.6405 |
5.3532 |
4.6487 |
2.7255 |
1.0930 |
2.1512 |
3.4167 |
3.9116 |
| C6 |
4.2613 |
5.0944 |
4.8919 |
3.7617 |
1.3846 |
|
1.4221 |
2.4342 |
2.8352 |
2.4460 |
4.8948 |
6.1619 |
5.8664 |
4.1039 |
2.1558 |
1.0919 |
2.1788 |
3.4299 |
| C7 |
3.7617 |
4.8919 |
5.0944 |
4.2613 |
2.4342 |
1.4221 |
|
1.3846 |
2.4460 |
2.8352 |
4.1039 |
5.8664 |
6.1619 |
4.8948 |
3.4299 |
2.1788 |
1.0919 |
2.1558 |
| C8 |
2.5007 |
3.7617 |
4.2613 |
3.7680 |
2.8186 |
2.4342 |
1.3846 |
|
1.4264 |
2.4716 |
2.7255 |
4.6487 |
5.3532 |
4.6405 |
3.9116 |
3.4167 |
2.1512 |
1.0930 |
| C9 |
1.4264 |
2.4460 |
2.8352 |
2.4716 |
2.4716 |
2.8352 |
2.4460 |
1.4264 |
|
1.4455 |
2.1726 |
3.4363 |
3.9270 |
3.4575 |
3.4575 |
3.9270 |
3.4363 |
2.1726 |
| C10 |
2.4716 |
2.8352 |
2.4460 |
1.4264 |
1.4264 |
2.4460 |
2.8352 |
2.4716 |
1.4455 |
| 3.4575 |
3.9270 |
3.4363 |
2.1726 |
2.1726 |
3.4363 |
3.9270 |
3.4575 |
| H11 |
1.0930 |
2.1558 |
3.4299 |
3.9116 |
4.6405 |
4.8948 |
4.1039 |
2.7255 |
2.1726 |
3.4575 |
| 2.4874 |
4.3241 |
5.0045 |
5.5910 |
5.9689 |
4.8080 |
2.4928 |
| H12 |
2.1512 |
1.0919 |
2.1788 |
3.4167 |
5.3532 |
6.1619 |
5.8664 |
4.6487 |
3.4363 |
3.9270 |
2.4874 |
| 2.4999 |
4.3241 |
5.9689 |
7.2367 |
6.7912 |
4.8080 |
| H13 |
3.4167 |
2.1788 |
1.0919 |
2.1512 |
4.6487 |
5.8664 |
6.1619 |
5.3532 |
3.9270 |
3.4363 |
4.3241 |
2.4999 |
| 2.4874 |
4.8080 |
6.7912 |
7.2367 |
5.9689 |
| H14 |
3.9116 |
3.4299 |
2.1558 |
1.0930 |
2.7255 |
4.1039 |
4.8948 |
4.6405 |
3.4575 |
2.1726 |
5.0045 |
4.3241 |
2.4874 |
| 2.4928 |
4.8080 |
5.9689 |
5.5910 |
| H15 |
4.6405 |
4.8948 |
4.1039 |
2.7255 |
1.0930 |
2.1558 |
3.4299 |
3.9116 |
3.4575 |
2.1726 |
5.5910 |
5.9689 |
4.8080 |
2.4928 |
| 2.4874 |
4.3241 |
5.0045 |
| H16 |
5.3532 |
6.1619 |
5.8664 |
4.6487 |
2.1512 |
1.0919 |
2.1788 |
3.4167 |
3.9270 |
3.4363 |
5.9689 |
7.2367 |
6.7912 |
4.8080 |
2.4874 |
| 2.4999 |
4.3241 |
| H17 |
4.6487 |
5.8664 |
6.1619 |
5.3532 |
3.4167 |
2.1788 |
1.0919 |
2.1512 |
3.4363 |
3.9270 |
4.8080 |
6.7912 |
7.2367 |
5.9689 |
4.3241 |
2.4999 |
| 2.4874 |
| H18 |
2.7255 |
4.1039 |
4.8948 |
4.6405 |
3.9116 |
3.4299 |
2.1558 |
1.0930 |
2.1726 |
3.4575 |
2.4928 |
4.8080 |
5.9689 |
5.5910 |
5.0045 |
4.3241 |
2.4874 |
|
Maximum atom distance is 7.2367Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.286 |
|
C1 |
C9 |
C8 |
122.457 |
|
C1 |
C9 |
C10 |
118.772 |
|
C2 |
C1 |
C9 |
120.943 |
|
C2 |
C3 |
C4 |
120.286 |
|
C3 |
C4 |
C10 |
120.943 |
|
C4 |
C10 |
C5 |
122.457 |
|
C4 |
C10 |
C9 |
118.772 |
|
C5 |
C6 |
C7 |
120.286 |
|
C5 |
C10 |
C9 |
118.772 |
|
C6 |
C5 |
C10 |
120.943 |
|
C6 |
C7 |
C8 |
120.286 |
|
C7 |
C8 |
C9 |
120.943 |
|
C8 |
C9 |
C10 |
118.772 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.139 |
|
C2 |
C1 |
H11 |
120.491 |
|
C2 |
C3 |
H13 |
119.575 |
|
C3 |
C2 |
H12 |
119.575 |
|
C3 |
C4 |
H14 |
120.491 |
|
C4 |
C3 |
H13 |
120.139 |
|
C5 |
C6 |
H16 |
120.139 |
|
C6 |
C5 |
H15 |
120.491 |
|
C6 |
C7 |
H17 |
119.575 |
|
C7 |
C6 |
H16 |
119.575 |
|
C7 |
C8 |
H18 |
120.491 |
|
C8 |
C7 |
H17 |
120.139 |
|
C9 |
C1 |
H11 |
118.566 |
|
C9 |
C8 |
H18 |
118.566 |
|
C10 |
C4 |
H14 |
118.566 |
|
C10 |
C5 |
H15 |
118.566 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.