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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
B1B95/6-31G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2394 |
1.3971 |
|
1.3971 |
0.0000 |
1.2394 |
| C2 |
0.0000 |
2.4239 |
0.7059 |
|
0.7059 |
0.0000 |
2.4239 |
| C3 |
0.0000 |
2.4239 |
-0.7059 |
|
-0.7059 |
0.0000 |
2.4239 |
| C4 |
0.0000 |
1.2394 |
-1.3971 |
|
-1.3971 |
0.0000 |
1.2394 |
| C5 |
0.0000 |
-1.2394 |
-1.3971 |
|
-1.3971 |
0.0000 |
-1.2394 |
| C6 |
0.0000 |
-2.4239 |
-0.7059 |
|
-0.7059 |
0.0000 |
-2.4239 |
| C7 |
0.0000 |
-2.4239 |
0.7059 |
|
0.7059 |
0.0000 |
-2.4239 |
| C8 |
0.0000 |
-1.2394 |
1.3971 |
|
1.3971 |
0.0000 |
-1.2394 |
| C9 |
0.0000 |
0.0000 |
0.7132 |
|
0.7132 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7132 |
|
-0.7132 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2350 |
2.4836 |
|
2.4836 |
0.0000 |
1.2350 |
| H12 |
0.0000 |
3.3675 |
1.2422 |
|
1.2422 |
0.0000 |
3.3675 |
| H13 |
0.0000 |
3.3675 |
-1.2422 |
|
-1.2422 |
0.0000 |
3.3675 |
| H14 |
0.0000 |
1.2350 |
-2.4836 |
|
-2.4836 |
0.0000 |
1.2350 |
| H15 |
0.0000 |
-1.2350 |
-2.4836 |
|
-2.4836 |
0.0000 |
-1.2350 |
| H16 |
0.0000 |
-3.3675 |
-1.2422 |
|
-1.2422 |
0.0000 |
-3.3675 |
| H17 |
0.0000 |
-3.3675 |
1.2422 |
|
1.2422 |
0.0000 |
-3.3675 |
| H18 |
0.0000 |
-1.2350 |
2.4836 |
|
2.4836 |
0.0000 |
-1.2350 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3714 |
2.4137 |
2.7942 |
3.7352 |
4.2240 |
3.7279 |
2.4787 |
1.4156 |
2.4473 |
1.0865 |
2.1338 |
3.3904 |
3.8807 |
4.6024 |
5.3093 |
4.6094 |
2.7024 |
| C2 |
1.3714 |
|
1.4118 |
2.4137 |
4.2240 |
5.0492 |
4.8478 |
3.7279 |
2.4239 |
2.8087 |
2.1386 |
1.0854 |
2.1646 |
3.4039 |
4.8539 |
6.1103 |
5.8162 |
4.0679 |
| C3 |
2.4137 |
1.4118 |
|
1.3714 |
3.7279 |
4.8478 |
5.0492 |
4.2240 |
2.8087 |
2.4239 |
3.4039 |
2.1646 |
1.0854 |
2.1386 |
4.0679 |
5.8162 |
6.1103 |
4.8539 |
| C4 |
2.7942 |
2.4137 |
1.3714 |
| 2.4787 |
3.7279 |
4.2240 |
3.7352 |
2.4473 |
1.4156 |
3.8807 |
3.3904 |
2.1338 |
1.0865 |
2.7024 |
4.6094 |
5.3093 |
4.6024 |
| C5 |
3.7352 |
4.2240 |
3.7279 |
2.4787 |
|
1.3714 |
2.4137 |
2.7942 |
2.4473 |
1.4156 |
4.6024 |
5.3093 |
4.6094 |
2.7024 |
1.0865 |
2.1338 |
3.3904 |
3.8807 |
| C6 |
4.2240 |
5.0492 |
4.8478 |
3.7279 |
1.3714 |
|
1.4118 |
2.4137 |
2.8087 |
2.4239 |
4.8539 |
6.1103 |
5.8162 |
4.0679 |
2.1386 |
1.0854 |
2.1646 |
3.4039 |
| C7 |
3.7279 |
4.8478 |
5.0492 |
4.2240 |
2.4137 |
1.4118 |
|
1.3714 |
2.4239 |
2.8087 |
4.0679 |
5.8162 |
6.1103 |
4.8539 |
3.4039 |
2.1646 |
1.0854 |
2.1386 |
| C8 |
2.4787 |
3.7279 |
4.2240 |
3.7352 |
2.7942 |
2.4137 |
1.3714 |
|
1.4156 |
2.4473 |
2.7024 |
4.6094 |
5.3093 |
4.6024 |
3.8807 |
3.3904 |
2.1338 |
1.0865 |
| C9 |
1.4156 |
2.4239 |
2.8087 |
2.4473 |
2.4473 |
2.8087 |
2.4239 |
1.4156 |
|
1.4263 |
2.1586 |
3.4088 |
3.8940 |
3.4270 |
3.4270 |
3.8940 |
3.4088 |
2.1586 |
| C10 |
2.4473 |
2.8087 |
2.4239 |
1.4156 |
1.4156 |
2.4239 |
2.8087 |
2.4473 |
1.4263 |
| 3.4270 |
3.8940 |
3.4088 |
2.1586 |
2.1586 |
3.4088 |
3.8940 |
3.4270 |
| H11 |
1.0865 |
2.1386 |
3.4039 |
3.8807 |
4.6024 |
4.8539 |
4.0679 |
2.7024 |
2.1586 |
3.4270 |
| 2.4675 |
4.2929 |
4.9671 |
5.5474 |
5.9215 |
4.7670 |
2.4700 |
| H12 |
2.1338 |
1.0854 |
2.1646 |
3.3904 |
5.3093 |
6.1103 |
5.8162 |
4.6094 |
3.4088 |
3.8940 |
2.4675 |
| 2.4845 |
4.2929 |
5.9215 |
7.1786 |
6.7350 |
4.7670 |
| H13 |
3.3904 |
2.1646 |
1.0854 |
2.1338 |
4.6094 |
5.8162 |
6.1103 |
5.3093 |
3.8940 |
3.4088 |
4.2929 |
2.4845 |
| 2.4675 |
4.7670 |
6.7350 |
7.1786 |
5.9215 |
| H14 |
3.8807 |
3.4039 |
2.1386 |
1.0865 |
2.7024 |
4.0679 |
4.8539 |
4.6024 |
3.4270 |
2.1586 |
4.9671 |
4.2929 |
2.4675 |
| 2.4700 |
4.7670 |
5.9215 |
5.5474 |
| H15 |
4.6024 |
4.8539 |
4.0679 |
2.7024 |
1.0865 |
2.1386 |
3.4039 |
3.8807 |
3.4270 |
2.1586 |
5.5474 |
5.9215 |
4.7670 |
2.4700 |
| 2.4675 |
4.2929 |
4.9671 |
| H16 |
5.3093 |
6.1103 |
5.8162 |
4.6094 |
2.1338 |
1.0854 |
2.1646 |
3.3904 |
3.8940 |
3.4088 |
5.9215 |
7.1786 |
6.7350 |
4.7670 |
2.4675 |
| 2.4845 |
4.2929 |
| H17 |
4.6094 |
5.8162 |
6.1103 |
5.3093 |
3.3904 |
2.1646 |
1.0854 |
2.1338 |
3.4088 |
3.8940 |
4.7670 |
6.7350 |
7.1786 |
5.9215 |
4.2929 |
2.4845 |
| 2.4675 |
| H18 |
2.7024 |
4.0679 |
4.8539 |
4.6024 |
3.8807 |
3.4039 |
2.1386 |
1.0865 |
2.1586 |
3.4270 |
2.4700 |
4.7670 |
5.9215 |
5.5474 |
4.9671 |
4.2929 |
2.4675 |
|
Maximum atom distance is 7.1786Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.264 |
|
C1 |
C9 |
C8 |
122.214 |
|
C1 |
C9 |
C10 |
118.893 |
|
C2 |
C1 |
C9 |
120.843 |
|
C2 |
C3 |
C4 |
120.264 |
|
C3 |
C4 |
C10 |
120.843 |
|
C4 |
C10 |
C5 |
122.214 |
|
C4 |
C10 |
C9 |
118.893 |
|
C5 |
C6 |
C7 |
120.264 |
|
C5 |
C10 |
C9 |
118.893 |
|
C6 |
C5 |
C10 |
120.843 |
|
C6 |
C7 |
C8 |
120.264 |
|
C7 |
C8 |
C9 |
120.843 |
|
C8 |
C9 |
C10 |
118.893 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.124 |
|
C2 |
C1 |
H11 |
120.493 |
|
C2 |
C3 |
H13 |
119.612 |
|
C3 |
C2 |
H12 |
119.612 |
|
C3 |
C4 |
H14 |
120.493 |
|
C4 |
C3 |
H13 |
120.124 |
|
C5 |
C6 |
H16 |
120.124 |
|
C6 |
C5 |
H15 |
120.493 |
|
C6 |
C7 |
H17 |
119.612 |
|
C7 |
C6 |
H16 |
119.612 |
|
C7 |
C8 |
H18 |
120.493 |
|
C8 |
C7 |
H17 |
120.124 |
|
C9 |
C1 |
H11 |
118.665 |
|
C9 |
C8 |
H18 |
118.665 |
|
C10 |
C4 |
H14 |
118.665 |
|
C10 |
C5 |
H15 |
118.665 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.