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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
CID/3-21G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2466 |
1.4001 |
|
1.4001 |
0.0000 |
1.2466 |
| C2 |
0.0000 |
2.4264 |
0.7110 |
|
0.7110 |
0.0000 |
2.4264 |
| C3 |
0.0000 |
2.4264 |
-0.7110 |
|
-0.7110 |
0.0000 |
2.4264 |
| C4 |
0.0000 |
1.2466 |
-1.4001 |
|
-1.4001 |
0.0000 |
1.2466 |
| C5 |
0.0000 |
-1.2466 |
-1.4001 |
|
-1.4001 |
0.0000 |
-1.2466 |
| C6 |
0.0000 |
-2.4264 |
-0.7110 |
|
-0.7110 |
0.0000 |
-2.4264 |
| C7 |
0.0000 |
-2.4264 |
0.7110 |
|
0.7110 |
0.0000 |
-2.4264 |
| C8 |
0.0000 |
-1.2466 |
1.4001 |
|
1.4001 |
0.0000 |
-1.2466 |
| C9 |
0.0000 |
0.0000 |
0.7088 |
|
0.7088 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7088 |
|
-0.7088 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2410 |
2.4810 |
|
2.4810 |
0.0000 |
1.2410 |
| H12 |
0.0000 |
3.3669 |
1.2406 |
|
1.2406 |
0.0000 |
3.3669 |
| H13 |
0.0000 |
3.3669 |
-1.2406 |
|
-1.2406 |
0.0000 |
3.3669 |
| H14 |
0.0000 |
1.2410 |
-2.4810 |
|
-2.4810 |
0.0000 |
1.2410 |
| H15 |
0.0000 |
-1.2410 |
-2.4810 |
|
-2.4810 |
0.0000 |
-1.2410 |
| H16 |
0.0000 |
-3.3669 |
-1.2406 |
|
-1.2406 |
0.0000 |
-3.3669 |
| H17 |
0.0000 |
-3.3669 |
1.2406 |
|
1.2406 |
0.0000 |
-3.3669 |
| H18 |
0.0000 |
-1.2410 |
2.4810 |
|
2.4810 |
0.0000 |
-1.2410 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3663 |
2.4183 |
2.8001 |
3.7492 |
4.2364 |
3.7370 |
2.4931 |
1.4254 |
2.4497 |
1.0810 |
2.1263 |
3.3865 |
3.8811 |
4.6098 |
5.3157 |
4.6162 |
2.7122 |
| C2 |
1.3663 |
|
1.4219 |
2.4183 |
4.2364 |
5.0568 |
4.8528 |
3.7370 |
2.4264 |
2.8112 |
2.1303 |
1.0793 |
2.1663 |
3.4050 |
4.8619 |
6.1131 |
5.8174 |
4.0722 |
| C3 |
2.4183 |
1.4219 |
|
1.3663 |
3.7370 |
4.8528 |
5.0568 |
4.2364 |
2.8112 |
2.4264 |
3.4050 |
2.1663 |
1.0793 |
2.1303 |
4.0722 |
5.8174 |
6.1131 |
4.8619 |
| C4 |
2.8001 |
2.4183 |
1.3663 |
| 2.4931 |
3.7370 |
4.2364 |
3.7492 |
2.4497 |
1.4254 |
3.8811 |
3.3865 |
2.1263 |
1.0810 |
2.7122 |
4.6162 |
5.3157 |
4.6098 |
| C5 |
3.7492 |
4.2364 |
3.7370 |
2.4931 |
|
1.3663 |
2.4183 |
2.8001 |
2.4497 |
1.4254 |
4.6098 |
5.3157 |
4.6162 |
2.7122 |
1.0810 |
2.1263 |
3.3865 |
3.8811 |
| C6 |
4.2364 |
5.0568 |
4.8528 |
3.7370 |
1.3663 |
|
1.4219 |
2.4183 |
2.8112 |
2.4264 |
4.8619 |
6.1131 |
5.8174 |
4.0722 |
2.1303 |
1.0793 |
2.1663 |
3.4050 |
| C7 |
3.7370 |
4.8528 |
5.0568 |
4.2364 |
2.4183 |
1.4219 |
|
1.3663 |
2.4264 |
2.8112 |
4.0722 |
5.8174 |
6.1131 |
4.8619 |
3.4050 |
2.1663 |
1.0793 |
2.1303 |
| C8 |
2.4931 |
3.7370 |
4.2364 |
3.7492 |
2.8001 |
2.4183 |
1.3663 |
|
1.4254 |
2.4497 |
2.7122 |
4.6162 |
5.3157 |
4.6098 |
3.8811 |
3.3865 |
2.1263 |
1.0810 |
| C9 |
1.4254 |
2.4264 |
2.8112 |
2.4497 |
2.4497 |
2.8112 |
2.4264 |
1.4254 |
|
1.4176 |
2.1635 |
3.4086 |
3.8905 |
3.4227 |
3.4227 |
3.8905 |
3.4086 |
2.1635 |
| C10 |
2.4497 |
2.8112 |
2.4264 |
1.4254 |
1.4254 |
2.4264 |
2.8112 |
2.4497 |
1.4176 |
| 3.4227 |
3.8905 |
3.4086 |
2.1635 |
2.1635 |
3.4086 |
3.8905 |
3.4227 |
| H11 |
1.0810 |
2.1303 |
3.4050 |
3.8811 |
4.6098 |
4.8619 |
4.0722 |
2.7122 |
2.1635 |
3.4227 |
| 2.4613 |
4.2860 |
4.9620 |
5.5481 |
5.9230 |
4.7719 |
2.4819 |
| H12 |
2.1263 |
1.0793 |
2.1663 |
3.3865 |
5.3157 |
6.1131 |
5.8174 |
4.6162 |
3.4086 |
3.8905 |
2.4613 |
| 2.4811 |
4.2860 |
5.9230 |
7.1763 |
6.7337 |
4.7719 |
| H13 |
3.3865 |
2.1663 |
1.0793 |
2.1263 |
4.6162 |
5.8174 |
6.1131 |
5.3157 |
3.8905 |
3.4086 |
4.2860 |
2.4811 |
| 2.4613 |
4.7719 |
6.7337 |
7.1763 |
5.9230 |
| H14 |
3.8811 |
3.4050 |
2.1303 |
1.0810 |
2.7122 |
4.0722 |
4.8619 |
4.6098 |
3.4227 |
2.1635 |
4.9620 |
4.2860 |
2.4613 |
| 2.4819 |
4.7719 |
5.9230 |
5.5481 |
| H15 |
4.6098 |
4.8619 |
4.0722 |
2.7122 |
1.0810 |
2.1303 |
3.4050 |
3.8811 |
3.4227 |
2.1635 |
5.5481 |
5.9230 |
4.7719 |
2.4819 |
| 2.4613 |
4.2860 |
4.9620 |
| H16 |
5.3157 |
6.1131 |
5.8174 |
4.6162 |
2.1263 |
1.0793 |
2.1663 |
3.3865 |
3.8905 |
3.4086 |
5.9230 |
7.1763 |
6.7337 |
4.7719 |
2.4613 |
| 2.4811 |
4.2860 |
| H17 |
4.6162 |
5.8174 |
6.1131 |
5.3157 |
3.3865 |
2.1663 |
1.0793 |
2.1263 |
3.4086 |
3.8905 |
4.7719 |
6.7337 |
7.1763 |
5.9230 |
4.2860 |
2.4811 |
| 2.4613 |
| H18 |
2.7122 |
4.0722 |
4.8619 |
4.6098 |
3.8811 |
3.4050 |
2.1303 |
1.0810 |
2.1635 |
3.4227 |
2.4819 |
4.7719 |
5.9230 |
5.5481 |
4.9620 |
4.2860 |
2.4613 |
|
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 |
120.289 |
|
C1 |
C9 |
C8 |
121.979 |
|
C1 |
C9 |
C10 |
119.010 |
|
C2 |
C1 |
C9 |
120.701 |
|
C2 |
C3 |
C4 |
120.289 |
|
C3 |
C4 |
C10 |
120.701 |
|
C4 |
C10 |
C5 |
121.979 |
|
C4 |
C10 |
C9 |
119.010 |
|
C5 |
C6 |
C7 |
120.289 |
|
C5 |
C10 |
C9 |
119.010 |
|
C6 |
C5 |
C10 |
120.701 |
|
C6 |
C7 |
C8 |
120.289 |
|
C7 |
C8 |
C9 |
120.701 |
|
C8 |
C9 |
C10 |
119.010 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.326 |
|
C2 |
C1 |
H11 |
120.586 |
|
C2 |
C3 |
H13 |
119.385 |
|
C3 |
C2 |
H12 |
119.385 |
|
C3 |
C4 |
H14 |
120.586 |
|
C4 |
C3 |
H13 |
120.326 |
|
C5 |
C6 |
H16 |
120.326 |
|
C6 |
C5 |
H15 |
120.586 |
|
C6 |
C7 |
H17 |
119.385 |
|
C7 |
C6 |
H16 |
119.385 |
|
C7 |
C8 |
H18 |
120.586 |
|
C8 |
C7 |
H17 |
120.326 |
|
C9 |
C1 |
H11 |
118.713 |
|
C9 |
C8 |
H18 |
118.713 |
|
C10 |
C4 |
H14 |
118.713 |
|
C10 |
C5 |
H15 |
118.713 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.