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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
B2PLYP/cc-pVTZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2391 |
1.3977 |
|
1.3977 |
0.0000 |
1.2391 |
| C2 |
0.0000 |
2.4233 |
0.7058 |
|
0.7058 |
0.0000 |
2.4233 |
| C3 |
0.0000 |
2.4233 |
-0.7058 |
|
-0.7058 |
0.0000 |
2.4233 |
| C4 |
0.0000 |
1.2391 |
-1.3977 |
|
-1.3977 |
0.0000 |
1.2391 |
| C5 |
0.0000 |
-1.2391 |
-1.3977 |
|
-1.3977 |
0.0000 |
-1.2391 |
| C6 |
0.0000 |
-2.4233 |
-0.7058 |
|
-0.7058 |
0.0000 |
-2.4233 |
| C7 |
0.0000 |
-2.4233 |
0.7058 |
|
0.7058 |
0.0000 |
-2.4233 |
| C8 |
0.0000 |
-1.2391 |
1.3977 |
|
1.3977 |
0.0000 |
-1.2391 |
| C9 |
0.0000 |
0.0000 |
0.7134 |
|
0.7134 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7134 |
|
-0.7134 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2366 |
2.4796 |
|
2.4796 |
0.0000 |
1.2366 |
| H12 |
0.0000 |
3.3625 |
1.2401 |
|
1.2401 |
0.0000 |
3.3625 |
| H13 |
0.0000 |
3.3625 |
-1.2401 |
|
-1.2401 |
0.0000 |
3.3625 |
| H14 |
0.0000 |
1.2366 |
-2.4796 |
|
-2.4796 |
0.0000 |
1.2366 |
| H15 |
0.0000 |
-1.2366 |
-2.4796 |
|
-2.4796 |
0.0000 |
-1.2366 |
| H16 |
0.0000 |
-3.3625 |
-1.2401 |
|
-1.2401 |
0.0000 |
-3.3625 |
| H17 |
0.0000 |
-3.3625 |
1.2401 |
|
1.2401 |
0.0000 |
-3.3625 |
| H18 |
0.0000 |
-1.2366 |
2.4796 |
|
2.4796 |
0.0000 |
-1.2366 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3715 |
2.4139 |
2.7953 |
3.7356 |
4.2234 |
3.7271 |
2.4781 |
1.4154 |
2.4479 |
1.0819 |
2.1293 |
3.3863 |
3.8772 |
4.6002 |
5.3040 |
4.6043 |
2.7017 |
| C2 |
1.3715 |
|
1.4116 |
2.4139 |
4.2234 |
5.0480 |
4.8466 |
3.7271 |
2.4233 |
2.8083 |
2.1341 |
1.0806 |
2.1607 |
3.3992 |
4.8519 |
6.1043 |
5.8104 |
4.0671 |
| C3 |
2.4139 |
1.4116 |
|
1.3715 |
3.7271 |
4.8466 |
5.0480 |
4.2234 |
2.8083 |
2.4233 |
3.3992 |
2.1607 |
1.0806 |
2.1341 |
4.0671 |
5.8104 |
6.1043 |
4.8519 |
| C4 |
2.7953 |
2.4139 |
1.3715 |
| 2.4781 |
3.7271 |
4.2234 |
3.7356 |
2.4479 |
1.4154 |
3.8772 |
3.3863 |
2.1293 |
1.0819 |
2.7017 |
4.6043 |
5.3040 |
4.6002 |
| C5 |
3.7356 |
4.2234 |
3.7271 |
2.4781 |
|
1.3715 |
2.4139 |
2.7953 |
2.4479 |
1.4154 |
4.6002 |
5.3040 |
4.6043 |
2.7017 |
1.0819 |
2.1293 |
3.3863 |
3.8772 |
| C6 |
4.2234 |
5.0480 |
4.8466 |
3.7271 |
1.3715 |
|
1.4116 |
2.4139 |
2.8083 |
2.4233 |
4.8519 |
6.1043 |
5.8104 |
4.0671 |
2.1341 |
1.0806 |
2.1607 |
3.3992 |
| C7 |
3.7271 |
4.8466 |
5.0480 |
4.2234 |
2.4139 |
1.4116 |
|
1.3715 |
2.4233 |
2.8083 |
4.0671 |
5.8104 |
6.1043 |
4.8519 |
3.3992 |
2.1607 |
1.0806 |
2.1341 |
| C8 |
2.4781 |
3.7271 |
4.2234 |
3.7356 |
2.7953 |
2.4139 |
1.3715 |
|
1.4154 |
2.4479 |
2.7017 |
4.6043 |
5.3040 |
4.6002 |
3.8772 |
3.3863 |
2.1293 |
1.0819 |
| C9 |
1.4154 |
2.4233 |
2.8083 |
2.4479 |
2.4479 |
2.8083 |
2.4233 |
1.4154 |
|
1.4269 |
2.1560 |
3.4035 |
3.8888 |
3.4241 |
3.4241 |
3.8888 |
3.4035 |
2.1560 |
| C10 |
2.4479 |
2.8083 |
2.4233 |
1.4154 |
1.4154 |
2.4233 |
2.8083 |
2.4479 |
1.4269 |
| 3.4241 |
3.8888 |
3.4035 |
2.1560 |
2.1560 |
3.4035 |
3.8888 |
3.4241 |
| H11 |
1.0819 |
2.1341 |
3.3992 |
3.8772 |
4.6002 |
4.8519 |
4.0671 |
2.7017 |
2.1560 |
3.4241 |
| 2.4609 |
4.2843 |
4.9591 |
5.5416 |
5.9150 |
4.7632 |
2.4732 |
| H12 |
2.1293 |
1.0806 |
2.1607 |
3.3863 |
5.3040 |
6.1043 |
5.8104 |
4.6043 |
3.4035 |
3.8888 |
2.4609 |
| 2.4801 |
4.2843 |
5.9150 |
7.1678 |
6.7250 |
4.7632 |
| H13 |
3.3863 |
2.1607 |
1.0806 |
2.1293 |
4.6043 |
5.8104 |
6.1043 |
5.3040 |
3.8888 |
3.4035 |
4.2843 |
2.4801 |
| 2.4609 |
4.7632 |
6.7250 |
7.1678 |
5.9150 |
| H14 |
3.8772 |
3.3992 |
2.1341 |
1.0819 |
2.7017 |
4.0671 |
4.8519 |
4.6002 |
3.4241 |
2.1560 |
4.9591 |
4.2843 |
2.4609 |
| 2.4732 |
4.7632 |
5.9150 |
5.5416 |
| H15 |
4.6002 |
4.8519 |
4.0671 |
2.7017 |
1.0819 |
2.1341 |
3.3992 |
3.8772 |
3.4241 |
2.1560 |
5.5416 |
5.9150 |
4.7632 |
2.4732 |
| 2.4609 |
4.2843 |
4.9591 |
| H16 |
5.3040 |
6.1043 |
5.8104 |
4.6043 |
2.1293 |
1.0806 |
2.1607 |
3.3863 |
3.8888 |
3.4035 |
5.9150 |
7.1678 |
6.7250 |
4.7632 |
2.4609 |
| 2.4801 |
4.2843 |
| H17 |
4.6043 |
5.8104 |
6.1043 |
5.3040 |
3.3863 |
2.1607 |
1.0806 |
2.1293 |
3.4035 |
3.8888 |
4.7632 |
6.7250 |
7.1678 |
5.9150 |
4.2843 |
2.4801 |
| 2.4609 |
| H18 |
2.7017 |
4.0671 |
4.8519 |
4.6002 |
3.8772 |
3.3992 |
2.1341 |
1.0819 |
2.1560 |
3.4241 |
2.4732 |
4.7632 |
5.9150 |
5.5416 |
4.9591 |
4.2843 |
2.4609 |
|
Maximum atom distance is 7.1678Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.295 |
|
C1 |
C9 |
C8 |
122.183 |
|
C1 |
C9 |
C10 |
118.908 |
|
C2 |
C1 |
C9 |
120.797 |
|
C2 |
C3 |
C4 |
120.295 |
|
C3 |
C4 |
C10 |
120.797 |
|
C4 |
C10 |
C5 |
122.183 |
|
C4 |
C10 |
C9 |
118.908 |
|
C5 |
C6 |
C7 |
120.295 |
|
C5 |
C10 |
C9 |
118.908 |
|
C6 |
C5 |
C10 |
120.797 |
|
C6 |
C7 |
C8 |
120.295 |
|
C7 |
C8 |
C9 |
120.797 |
|
C8 |
C9 |
C10 |
118.908 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.072 |
|
C2 |
C1 |
H11 |
120.425 |
|
C2 |
C3 |
H13 |
119.633 |
|
C3 |
C2 |
H12 |
119.633 |
|
C3 |
C4 |
H14 |
120.425 |
|
C4 |
C3 |
H13 |
120.072 |
|
C5 |
C6 |
H16 |
120.072 |
|
C6 |
C5 |
H15 |
120.425 |
|
C6 |
C7 |
H17 |
119.633 |
|
C7 |
C6 |
H16 |
119.633 |
|
C7 |
C8 |
H18 |
120.425 |
|
C8 |
C7 |
H17 |
120.072 |
|
C9 |
C1 |
H11 |
118.778 |
|
C9 |
C8 |
H18 |
118.778 |
|
C10 |
C4 |
H14 |
118.778 |
|
C10 |
C5 |
H15 |
118.778 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.