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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
wB97X-D/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 |
1.3964 |
|
1.3964 |
0.0000 |
1.2413 |
| C2 |
0.0000 |
2.4225 |
0.7069 |
|
0.7069 |
0.0000 |
2.4225 |
| C3 |
0.0000 |
2.4225 |
-0.7069 |
|
-0.7069 |
0.0000 |
2.4225 |
| C4 |
0.0000 |
1.2413 |
-1.3964 |
|
-1.3964 |
0.0000 |
1.2413 |
| C5 |
0.0000 |
-1.2413 |
-1.3964 |
|
-1.3964 |
0.0000 |
-1.2413 |
| C6 |
0.0000 |
-2.4225 |
-0.7069 |
|
-0.7069 |
0.0000 |
-2.4225 |
| C7 |
0.0000 |
-2.4225 |
0.7069 |
|
0.7069 |
0.0000 |
-2.4225 |
| C8 |
0.0000 |
-1.2413 |
1.3964 |
|
1.3964 |
0.0000 |
-1.2413 |
| C9 |
0.0000 |
0.0000 |
0.7103 |
|
0.7103 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7103 |
|
-0.7103 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2394 |
2.4826 |
|
2.4826 |
0.0000 |
1.2394 |
| H12 |
0.0000 |
3.3663 |
1.2421 |
|
1.2421 |
0.0000 |
3.3663 |
| H13 |
0.0000 |
3.3663 |
-1.2421 |
|
-1.2421 |
0.0000 |
3.3663 |
| H14 |
0.0000 |
1.2394 |
-2.4826 |
|
-2.4826 |
0.0000 |
1.2394 |
| H15 |
0.0000 |
-1.2394 |
-2.4826 |
|
-2.4826 |
0.0000 |
-1.2394 |
| H16 |
0.0000 |
-3.3663 |
-1.2421 |
|
-1.2421 |
0.0000 |
-3.3663 |
| H17 |
0.0000 |
-3.3663 |
1.2421 |
|
1.2421 |
0.0000 |
-3.3663 |
| H18 |
0.0000 |
-1.2394 |
2.4826 |
|
2.4826 |
0.0000 |
-1.2394 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3677 |
2.4122 |
2.7927 |
3.7367 |
4.2246 |
3.7281 |
2.4826 |
1.4183 |
2.4452 |
1.0862 |
2.1306 |
3.3878 |
3.8790 |
4.6043 |
5.3096 |
4.6102 |
2.7081 |
| C2 |
1.3677 |
|
1.4138 |
2.4122 |
4.2246 |
5.0470 |
4.8450 |
3.7281 |
2.4225 |
2.8066 |
2.1338 |
1.0850 |
2.1655 |
3.4018 |
4.8561 |
6.1081 |
5.8135 |
4.0697 |
| C3 |
2.4122 |
1.4138 |
|
1.3677 |
3.7281 |
4.8450 |
5.0470 |
4.2246 |
2.8066 |
2.4225 |
3.4018 |
2.1655 |
1.0850 |
2.1338 |
4.0697 |
5.8135 |
6.1081 |
4.8561 |
| C4 |
2.7927 |
2.4122 |
1.3677 |
| 2.4826 |
3.7281 |
4.2246 |
3.7367 |
2.4452 |
1.4183 |
3.8790 |
3.3878 |
2.1306 |
1.0862 |
2.7081 |
4.6102 |
5.3096 |
4.6043 |
| C5 |
3.7367 |
4.2246 |
3.7281 |
2.4826 |
|
1.3677 |
2.4122 |
2.7927 |
2.4452 |
1.4183 |
4.6043 |
5.3096 |
4.6102 |
2.7081 |
1.0862 |
2.1306 |
3.3878 |
3.8790 |
| C6 |
4.2246 |
5.0470 |
4.8450 |
3.7281 |
1.3677 |
|
1.4138 |
2.4122 |
2.8066 |
2.4225 |
4.8561 |
6.1081 |
5.8135 |
4.0697 |
2.1338 |
1.0850 |
2.1655 |
3.4018 |
| C7 |
3.7281 |
4.8450 |
5.0470 |
4.2246 |
2.4122 |
1.4138 |
|
1.3677 |
2.4225 |
2.8066 |
4.0697 |
5.8135 |
6.1081 |
4.8561 |
3.4018 |
2.1655 |
1.0850 |
2.1338 |
| C8 |
2.4826 |
3.7281 |
4.2246 |
3.7367 |
2.7927 |
2.4122 |
1.3677 |
|
1.4183 |
2.4452 |
2.7081 |
4.6102 |
5.3096 |
4.6043 |
3.8790 |
3.3878 |
2.1306 |
1.0862 |
| C9 |
1.4183 |
2.4225 |
2.8066 |
2.4452 |
2.4452 |
2.8066 |
2.4225 |
1.4183 |
|
1.4207 |
2.1626 |
3.4081 |
3.8916 |
3.4250 |
3.4250 |
3.8916 |
3.4081 |
2.1626 |
| C10 |
2.4452 |
2.8066 |
2.4225 |
1.4183 |
1.4183 |
2.4225 |
2.8066 |
2.4452 |
1.4207 |
| 3.4250 |
3.8916 |
3.4081 |
2.1626 |
2.1626 |
3.4081 |
3.8916 |
3.4250 |
| H11 |
1.0862 |
2.1338 |
3.4018 |
3.8790 |
4.6043 |
4.8561 |
4.0697 |
2.7081 |
2.1626 |
3.4250 |
| 2.4622 |
4.2892 |
4.9652 |
5.5495 |
5.9233 |
4.7698 |
2.4787 |
| H12 |
2.1306 |
1.0850 |
2.1655 |
3.3878 |
5.3096 |
6.1081 |
5.8135 |
4.6102 |
3.4081 |
3.8916 |
2.4622 |
| 2.4843 |
4.2892 |
5.9233 |
7.1763 |
6.7326 |
4.7698 |
| H13 |
3.3878 |
2.1655 |
1.0850 |
2.1306 |
4.6102 |
5.8135 |
6.1081 |
5.3096 |
3.8916 |
3.4081 |
4.2892 |
2.4843 |
| 2.4622 |
4.7698 |
6.7326 |
7.1763 |
5.9233 |
| H14 |
3.8790 |
3.4018 |
2.1338 |
1.0862 |
2.7081 |
4.0697 |
4.8561 |
4.6043 |
3.4250 |
2.1626 |
4.9652 |
4.2892 |
2.4622 |
| 2.4787 |
4.7698 |
5.9233 |
5.5495 |
| H15 |
4.6043 |
4.8561 |
4.0697 |
2.7081 |
1.0862 |
2.1338 |
3.4018 |
3.8790 |
3.4250 |
2.1626 |
5.5495 |
5.9233 |
4.7698 |
2.4787 |
| 2.4622 |
4.2892 |
4.9652 |
| H16 |
5.3096 |
6.1081 |
5.8135 |
4.6102 |
2.1306 |
1.0850 |
2.1655 |
3.3878 |
3.8916 |
3.4081 |
5.9233 |
7.1763 |
6.7326 |
4.7698 |
2.4622 |
| 2.4843 |
4.2892 |
| H17 |
4.6102 |
5.8135 |
6.1081 |
5.3096 |
3.3878 |
2.1655 |
1.0850 |
2.1306 |
3.4081 |
3.8916 |
4.7698 |
6.7326 |
7.1763 |
5.9233 |
4.2892 |
2.4843 |
| 2.4622 |
| H18 |
2.7081 |
4.0697 |
4.8561 |
4.6043 |
3.8790 |
3.4018 |
2.1338 |
1.0862 |
2.1626 |
3.4250 |
2.4787 |
4.7698 |
5.9233 |
5.5495 |
4.9652 |
4.2892 |
2.4622 |
|
Maximum atom distance is 7.1763Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.273 |
|
C1 |
C9 |
C8 |
122.145 |
|
C1 |
C9 |
C10 |
118.928 |
|
C2 |
C1 |
C9 |
120.800 |
|
C2 |
C3 |
C4 |
120.273 |
|
C3 |
C4 |
C10 |
120.800 |
|
C4 |
C10 |
C5 |
122.145 |
|
C4 |
C10 |
C9 |
118.928 |
|
C5 |
C6 |
C7 |
120.273 |
|
C5 |
C10 |
C9 |
118.928 |
|
C6 |
C5 |
C10 |
120.800 |
|
C6 |
C7 |
C8 |
120.273 |
|
C7 |
C8 |
C9 |
120.800 |
|
C8 |
C9 |
C10 |
118.928 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.169 |
|
C2 |
C1 |
H11 |
120.374 |
|
C2 |
C3 |
H13 |
119.559 |
|
C3 |
C2 |
H12 |
119.559 |
|
C3 |
C4 |
H14 |
120.374 |
|
C4 |
C3 |
H13 |
120.169 |
|
C5 |
C6 |
H16 |
120.169 |
|
C6 |
C5 |
H15 |
120.374 |
|
C6 |
C7 |
H17 |
119.559 |
|
C7 |
C6 |
H16 |
119.559 |
|
C7 |
C8 |
H18 |
120.374 |
|
C8 |
C7 |
H17 |
120.169 |
|
C9 |
C1 |
H11 |
118.826 |
|
C9 |
C8 |
H18 |
118.826 |
|
C10 |
C4 |
H14 |
118.826 |
|
C10 |
C5 |
H15 |
118.826 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.