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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
HF/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 |
1.2409 |
1.3900 |
|
1.3900 |
0.0000 |
1.2409 |
| C2 |
0.0000 |
2.4115 |
0.7074 |
|
0.7074 |
0.0000 |
2.4115 |
| C3 |
0.0000 |
2.4115 |
-0.7074 |
|
-0.7074 |
0.0000 |
2.4115 |
| C4 |
0.0000 |
1.2409 |
-1.3900 |
|
-1.3900 |
0.0000 |
1.2409 |
| C5 |
0.0000 |
-1.2409 |
-1.3900 |
|
-1.3900 |
0.0000 |
-1.2409 |
| C6 |
0.0000 |
-2.4115 |
-0.7074 |
|
-0.7074 |
0.0000 |
-2.4115 |
| C7 |
0.0000 |
-2.4115 |
0.7074 |
|
0.7074 |
0.0000 |
-2.4115 |
| C8 |
0.0000 |
-1.2409 |
1.3900 |
|
1.3900 |
0.0000 |
-1.2409 |
| C9 |
0.0000 |
0.0000 |
0.7032 |
|
0.7032 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7032 |
|
-0.7032 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2379 |
2.4662 |
|
2.4662 |
0.0000 |
1.2379 |
| H12 |
0.0000 |
3.3476 |
1.2367 |
|
1.2367 |
0.0000 |
3.3476 |
| H13 |
0.0000 |
3.3476 |
-1.2367 |
|
-1.2367 |
0.0000 |
3.3476 |
| H14 |
0.0000 |
1.2379 |
-2.4662 |
|
-2.4662 |
0.0000 |
1.2379 |
| H15 |
0.0000 |
-1.2379 |
-2.4662 |
|
-2.4662 |
0.0000 |
-1.2379 |
| H16 |
0.0000 |
-3.3476 |
-1.2367 |
|
-1.2367 |
0.0000 |
-3.3476 |
| H17 |
0.0000 |
-3.3476 |
1.2367 |
|
1.2367 |
0.0000 |
-3.3476 |
| H18 |
0.0000 |
-1.2379 |
2.4662 |
|
2.4662 |
0.0000 |
-1.2379 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3551 |
2.4020 |
2.7801 |
3.7267 |
4.2118 |
3.7157 |
2.4819 |
1.4183 |
2.4334 |
1.0761 |
2.1122 |
3.3672 |
3.8562 |
4.5842 |
5.2872 |
4.5911 |
2.7024 |
| C2 |
1.3551 |
|
1.4148 |
2.4020 |
4.2118 |
5.0262 |
4.8230 |
3.7157 |
2.4115 |
2.7938 |
2.1144 |
1.0754 |
2.1578 |
3.3836 |
4.8363 |
6.0784 |
5.7834 |
4.0511 |
| C3 |
2.4020 |
1.4148 |
|
1.3551 |
3.7157 |
4.8230 |
5.0262 |
4.2118 |
2.7938 |
2.4115 |
3.3836 |
2.1578 |
1.0754 |
2.1144 |
4.0511 |
5.7834 |
6.0784 |
4.8363 |
| C4 |
2.7801 |
2.4020 |
1.3551 |
| 2.4819 |
3.7157 |
4.2118 |
3.7267 |
2.4334 |
1.4183 |
3.8562 |
3.3672 |
2.1122 |
1.0761 |
2.7024 |
4.5911 |
5.2872 |
4.5842 |
| C5 |
3.7267 |
4.2118 |
3.7157 |
2.4819 |
|
1.3551 |
2.4020 |
2.7801 |
2.4334 |
1.4183 |
4.5842 |
5.2872 |
4.5911 |
2.7024 |
1.0761 |
2.1122 |
3.3672 |
3.8562 |
| C6 |
4.2118 |
5.0262 |
4.8230 |
3.7157 |
1.3551 |
|
1.4148 |
2.4020 |
2.7938 |
2.4115 |
4.8363 |
6.0784 |
5.7834 |
4.0511 |
2.1144 |
1.0754 |
2.1578 |
3.3836 |
| C7 |
3.7157 |
4.8230 |
5.0262 |
4.2118 |
2.4020 |
1.4148 |
|
1.3551 |
2.4115 |
2.7938 |
4.0511 |
5.7834 |
6.0784 |
4.8363 |
3.3836 |
2.1578 |
1.0754 |
2.1144 |
| C8 |
2.4819 |
3.7157 |
4.2118 |
3.7267 |
2.7801 |
2.4020 |
1.3551 |
|
1.4183 |
2.4334 |
2.7024 |
4.5911 |
5.2872 |
4.5842 |
3.8562 |
3.3672 |
2.1122 |
1.0761 |
| C9 |
1.4183 |
2.4115 |
2.7938 |
2.4334 |
2.4334 |
2.7938 |
2.4115 |
1.4183 |
|
1.4064 |
2.1542 |
3.3899 |
3.8691 |
3.4026 |
3.4026 |
3.8691 |
3.3899 |
2.1542 |
| C10 |
2.4334 |
2.7938 |
2.4115 |
1.4183 |
1.4183 |
2.4115 |
2.7938 |
2.4334 |
1.4064 |
| 3.4026 |
3.8691 |
3.3899 |
2.1542 |
2.1542 |
3.3899 |
3.8691 |
3.4026 |
| H11 |
1.0761 |
2.1144 |
3.3836 |
3.8562 |
4.5842 |
4.8363 |
4.0511 |
2.7024 |
2.1542 |
3.4026 |
| 2.4418 |
4.2617 |
4.9323 |
5.5189 |
5.8940 |
4.7475 |
2.4759 |
| H12 |
2.1122 |
1.0754 |
2.1578 |
3.3672 |
5.2872 |
6.0784 |
5.7834 |
4.5911 |
3.3899 |
3.8691 |
2.4418 |
| 2.4735 |
4.2617 |
5.8940 |
7.1375 |
6.6952 |
4.7475 |
| H13 |
3.3672 |
2.1578 |
1.0754 |
2.1122 |
4.5911 |
5.7834 |
6.0784 |
5.2872 |
3.8691 |
3.3899 |
4.2617 |
2.4735 |
| 2.4418 |
4.7475 |
6.6952 |
7.1375 |
5.8940 |
| H14 |
3.8562 |
3.3836 |
2.1144 |
1.0761 |
2.7024 |
4.0511 |
4.8363 |
4.5842 |
3.4026 |
2.1542 |
4.9323 |
4.2617 |
2.4418 |
| 2.4759 |
4.7475 |
5.8940 |
5.5189 |
| H15 |
4.5842 |
4.8363 |
4.0511 |
2.7024 |
1.0761 |
2.1144 |
3.3836 |
3.8562 |
3.4026 |
2.1542 |
5.5189 |
5.8940 |
4.7475 |
2.4759 |
| 2.4418 |
4.2617 |
4.9323 |
| H16 |
5.2872 |
6.0784 |
5.7834 |
4.5911 |
2.1122 |
1.0754 |
2.1578 |
3.3672 |
3.8691 |
3.3899 |
5.8940 |
7.1375 |
6.6952 |
4.7475 |
2.4418 |
| 2.4735 |
4.2617 |
| H17 |
4.5911 |
5.7834 |
6.0784 |
5.2872 |
3.3672 |
2.1578 |
1.0754 |
2.1122 |
3.3899 |
3.8691 |
4.7475 |
6.6952 |
7.1375 |
5.8940 |
4.2617 |
2.4735 |
| 2.4418 |
| H18 |
2.7024 |
4.0511 |
4.8363 |
4.5842 |
3.8562 |
3.3836 |
2.1144 |
1.0761 |
2.1542 |
3.4026 |
2.4759 |
4.7475 |
5.8940 |
5.5189 |
4.9323 |
4.2617 |
2.4418 |
|
Maximum atom distance is 7.1375Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.250 |
|
C1 |
C9 |
C8 |
122.074 |
|
C1 |
C9 |
C10 |
118.963 |
|
C2 |
C1 |
C9 |
120.787 |
|
C2 |
C3 |
C4 |
120.250 |
|
C3 |
C4 |
C10 |
120.787 |
|
C4 |
C10 |
C5 |
122.074 |
|
C4 |
C10 |
C9 |
118.963 |
|
C5 |
C6 |
C7 |
120.250 |
|
C5 |
C10 |
C9 |
118.963 |
|
C6 |
C5 |
C10 |
120.787 |
|
C6 |
C7 |
C8 |
120.250 |
|
C7 |
C8 |
C9 |
120.787 |
|
C8 |
C9 |
C10 |
118.963 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.264 |
|
C2 |
C1 |
H11 |
120.410 |
|
C2 |
C3 |
H13 |
119.487 |
|
C3 |
C2 |
H12 |
119.487 |
|
C3 |
C4 |
H14 |
120.410 |
|
C4 |
C3 |
H13 |
120.264 |
|
C5 |
C6 |
H16 |
120.264 |
|
C6 |
C5 |
H15 |
120.410 |
|
C6 |
C7 |
H17 |
119.487 |
|
C7 |
C6 |
H16 |
119.487 |
|
C7 |
C8 |
H18 |
120.410 |
|
C8 |
C7 |
H17 |
120.264 |
|
C9 |
C1 |
H11 |
118.803 |
|
C9 |
C8 |
H18 |
118.803 |
|
C10 |
C4 |
H14 |
118.803 |
|
C10 |
C5 |
H15 |
118.803 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.