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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
BLYP/aug-cc-pVDZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2546 |
1.4152 |
|
1.4152 |
0.0000 |
1.2546 |
| C2 |
0.0000 |
2.4554 |
0.7138 |
|
0.7138 |
0.0000 |
2.4554 |
| C3 |
0.0000 |
2.4554 |
-0.7138 |
|
-0.7138 |
0.0000 |
2.4554 |
| C4 |
0.0000 |
1.2546 |
-1.4152 |
|
-1.4152 |
0.0000 |
1.2546 |
| C5 |
0.0000 |
-1.2546 |
-1.4152 |
|
-1.4152 |
0.0000 |
-1.2546 |
| C6 |
0.0000 |
-2.4554 |
-0.7138 |
|
-0.7138 |
0.0000 |
-2.4554 |
| C7 |
0.0000 |
-2.4554 |
0.7138 |
|
0.7138 |
0.0000 |
-2.4554 |
| C8 |
0.0000 |
-1.2546 |
1.4152 |
|
1.4152 |
0.0000 |
-1.2546 |
| C9 |
0.0000 |
0.0000 |
0.7246 |
|
0.7246 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7246 |
|
-0.7246 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2539 |
2.5133 |
|
2.5133 |
0.0000 |
1.2539 |
| H12 |
0.0000 |
3.4098 |
1.2556 |
|
1.2556 |
0.0000 |
3.4098 |
| H13 |
0.0000 |
3.4098 |
-1.2556 |
|
-1.2556 |
0.0000 |
3.4098 |
| H14 |
0.0000 |
1.2539 |
-2.5133 |
|
-2.5133 |
0.0000 |
1.2539 |
| H15 |
0.0000 |
-1.2539 |
-2.5133 |
|
-2.5133 |
0.0000 |
-1.2539 |
| H16 |
0.0000 |
-3.4098 |
-1.2556 |
|
-1.2556 |
0.0000 |
-3.4098 |
| H17 |
0.0000 |
-3.4098 |
1.2556 |
|
1.2556 |
0.0000 |
-3.4098 |
| H18 |
0.0000 |
-1.2539 |
2.5133 |
|
2.5133 |
0.0000 |
-1.2539 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3906 |
2.4443 |
2.8305 |
3.7825 |
4.2775 |
3.7757 |
2.5092 |
1.4321 |
2.4805 |
1.0981 |
2.1611 |
3.4320 |
3.9286 |
4.6611 |
5.3750 |
4.6672 |
2.7383 |
| C2 |
1.3906 |
|
1.4276 |
2.4443 |
4.2775 |
5.1141 |
4.9108 |
3.7757 |
2.4554 |
2.8457 |
2.1638 |
1.0975 |
2.1885 |
3.4436 |
4.9166 |
6.1870 |
5.8902 |
4.1227 |
| C3 |
2.4443 |
1.4276 |
|
1.3906 |
3.7757 |
4.9108 |
5.1141 |
4.2775 |
2.8457 |
2.4554 |
3.4436 |
2.1885 |
1.0975 |
2.1638 |
4.1227 |
5.8902 |
6.1870 |
4.9166 |
| C4 |
2.8305 |
2.4443 |
1.3906 |
| 2.5092 |
3.7757 |
4.2775 |
3.7825 |
2.4805 |
1.4321 |
3.9286 |
3.4320 |
2.1611 |
1.0981 |
2.7383 |
4.6672 |
5.3750 |
4.6611 |
| C5 |
3.7825 |
4.2775 |
3.7757 |
2.5092 |
|
1.3906 |
2.4443 |
2.8305 |
2.4805 |
1.4321 |
4.6611 |
5.3750 |
4.6672 |
2.7383 |
1.0981 |
2.1611 |
3.4320 |
3.9286 |
| C6 |
4.2775 |
5.1141 |
4.9108 |
3.7757 |
1.3906 |
|
1.4276 |
2.4443 |
2.8457 |
2.4554 |
4.9166 |
6.1870 |
5.8902 |
4.1227 |
2.1638 |
1.0975 |
2.1885 |
3.4436 |
| C7 |
3.7757 |
4.9108 |
5.1141 |
4.2775 |
2.4443 |
1.4276 |
|
1.3906 |
2.4554 |
2.8457 |
4.1227 |
5.8902 |
6.1870 |
4.9166 |
3.4436 |
2.1885 |
1.0975 |
2.1638 |
| C8 |
2.5092 |
3.7757 |
4.2775 |
3.7825 |
2.8305 |
2.4443 |
1.3906 |
|
1.4321 |
2.4805 |
2.7383 |
4.6672 |
5.3750 |
4.6611 |
3.9286 |
3.4320 |
2.1611 |
1.0981 |
| C9 |
1.4321 |
2.4554 |
2.8457 |
2.4805 |
2.4805 |
2.8457 |
2.4554 |
1.4321 |
|
1.4491 |
2.1845 |
3.4509 |
3.9431 |
3.4722 |
3.4722 |
3.9431 |
3.4509 |
2.1845 |
| C10 |
2.4805 |
2.8457 |
2.4554 |
1.4321 |
1.4321 |
2.4554 |
2.8457 |
2.4805 |
1.4491 |
| 3.4722 |
3.9431 |
3.4509 |
2.1845 |
2.1845 |
3.4509 |
3.9431 |
3.4722 |
| H11 |
1.0981 |
2.1638 |
3.4436 |
3.9286 |
4.6611 |
4.9166 |
4.1227 |
2.7383 |
2.1845 |
3.4722 |
| 2.4960 |
4.3420 |
5.0267 |
5.6175 |
5.9963 |
4.8303 |
2.5077 |
| H12 |
2.1611 |
1.0975 |
2.1885 |
3.4320 |
5.3750 |
6.1870 |
5.8902 |
4.6672 |
3.4509 |
3.9431 |
2.4960 |
| 2.5113 |
4.3420 |
5.9963 |
7.2673 |
6.8197 |
4.8303 |
| H13 |
3.4320 |
2.1885 |
1.0975 |
2.1611 |
4.6672 |
5.8902 |
6.1870 |
5.3750 |
3.9431 |
3.4509 |
4.3420 |
2.5113 |
| 2.4960 |
4.8303 |
6.8197 |
7.2673 |
5.9963 |
| H14 |
3.9286 |
3.4436 |
2.1638 |
1.0981 |
2.7383 |
4.1227 |
4.9166 |
4.6611 |
3.4722 |
2.1845 |
5.0267 |
4.3420 |
2.4960 |
| 2.5077 |
4.8303 |
5.9963 |
5.6175 |
| H15 |
4.6611 |
4.9166 |
4.1227 |
2.7383 |
1.0981 |
2.1638 |
3.4436 |
3.9286 |
3.4722 |
2.1845 |
5.6175 |
5.9963 |
4.8303 |
2.5077 |
| 2.4960 |
4.3420 |
5.0267 |
| H16 |
5.3750 |
6.1870 |
5.8902 |
4.6672 |
2.1611 |
1.0975 |
2.1885 |
3.4320 |
3.9431 |
3.4509 |
5.9963 |
7.2673 |
6.8197 |
4.8303 |
2.4960 |
| 2.5113 |
4.3420 |
| H17 |
4.6672 |
5.8902 |
6.1870 |
5.3750 |
3.4320 |
2.1885 |
1.0975 |
2.1611 |
3.4509 |
3.9431 |
4.8303 |
6.8197 |
7.2673 |
5.9963 |
4.3420 |
2.5113 |
| 2.4960 |
| H18 |
2.7383 |
4.1227 |
4.9166 |
4.6611 |
3.9286 |
3.4436 |
2.1638 |
1.0981 |
2.1845 |
3.4722 |
2.5077 |
4.8303 |
5.9963 |
5.6175 |
5.0267 |
4.3420 |
2.4960 |
|
Maximum atom distance is 7.2673Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.291 |
|
C1 |
C9 |
C8 |
122.333 |
|
C1 |
C9 |
C10 |
118.833 |
|
C2 |
C1 |
C9 |
120.875 |
|
C2 |
C3 |
C4 |
120.291 |
|
C3 |
C4 |
C10 |
120.875 |
|
C4 |
C10 |
C5 |
122.333 |
|
C4 |
C10 |
C9 |
118.833 |
|
C5 |
C6 |
C7 |
120.291 |
|
C5 |
C10 |
C9 |
118.833 |
|
C6 |
C5 |
C10 |
120.875 |
|
C6 |
C7 |
C8 |
120.291 |
|
C7 |
C8 |
C9 |
120.875 |
|
C8 |
C9 |
C10 |
118.833 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.126 |
|
C2 |
C1 |
H11 |
120.330 |
|
C2 |
C3 |
H13 |
119.583 |
|
C3 |
C2 |
H12 |
119.583 |
|
C3 |
C4 |
H14 |
120.330 |
|
C4 |
C3 |
H13 |
120.126 |
|
C5 |
C6 |
H16 |
120.126 |
|
C6 |
C5 |
H15 |
120.330 |
|
C6 |
C7 |
H17 |
119.583 |
|
C7 |
C6 |
H16 |
119.583 |
|
C7 |
C8 |
H18 |
120.330 |
|
C8 |
C7 |
H17 |
120.126 |
|
C9 |
C1 |
H11 |
118.795 |
|
C9 |
C8 |
H18 |
118.795 |
|
C10 |
C4 |
H14 |
118.795 |
|
C10 |
C5 |
H15 |
118.795 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.