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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
mPW1PW91/6-311G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2390 |
1.3963 |
|
1.3963 |
0.0000 |
1.2390 |
| C2 |
0.0000 |
2.4217 |
0.7054 |
|
0.7054 |
0.0000 |
2.4217 |
| C3 |
0.0000 |
2.4217 |
-0.7054 |
|
-0.7054 |
0.0000 |
2.4217 |
| C4 |
0.0000 |
1.2390 |
-1.3963 |
|
-1.3963 |
0.0000 |
1.2390 |
| C5 |
0.0000 |
-1.2390 |
-1.3963 |
|
-1.3963 |
0.0000 |
-1.2390 |
| C6 |
0.0000 |
-2.4217 |
-0.7054 |
|
-0.7054 |
0.0000 |
-2.4217 |
| C7 |
0.0000 |
-2.4217 |
0.7054 |
|
0.7054 |
0.0000 |
-2.4217 |
| C8 |
0.0000 |
-1.2390 |
1.3963 |
|
1.3963 |
0.0000 |
-1.2390 |
| C9 |
0.0000 |
0.0000 |
0.7125 |
|
0.7125 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7125 |
|
-0.7125 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2361 |
2.4808 |
|
2.4808 |
0.0000 |
1.2361 |
| H12 |
0.0000 |
3.3640 |
1.2404 |
|
1.2404 |
0.0000 |
3.3640 |
| H13 |
0.0000 |
3.3640 |
-1.2404 |
|
-1.2404 |
0.0000 |
3.3640 |
| H14 |
0.0000 |
1.2361 |
-2.4808 |
|
-2.4808 |
0.0000 |
1.2361 |
| H15 |
0.0000 |
-1.2361 |
-2.4808 |
|
-2.4808 |
0.0000 |
-1.2361 |
| H16 |
0.0000 |
-3.3640 |
-1.2404 |
|
-1.2404 |
0.0000 |
-3.3640 |
| H17 |
0.0000 |
-3.3640 |
1.2404 |
|
1.2404 |
0.0000 |
-3.3640 |
| H18 |
0.0000 |
-1.2361 |
2.4808 |
|
2.4808 |
0.0000 |
-1.2361 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3697 |
2.4115 |
2.7925 |
3.7335 |
4.2211 |
3.7253 |
2.4780 |
1.4152 |
2.4458 |
1.0846 |
2.1307 |
3.3864 |
3.8771 |
4.5998 |
5.3047 |
4.6057 |
2.7023 |
| C2 |
1.3697 |
|
1.4107 |
2.4115 |
4.2211 |
5.0446 |
4.8434 |
3.7253 |
2.4217 |
2.8062 |
2.1349 |
1.0836 |
2.1620 |
3.3996 |
4.8509 |
6.1041 |
5.8104 |
4.0659 |
| C3 |
2.4115 |
1.4107 |
|
1.3697 |
3.7253 |
4.8434 |
5.0446 |
4.2211 |
2.8062 |
2.4217 |
3.3996 |
2.1620 |
1.0836 |
2.1349 |
4.0659 |
5.8104 |
6.1041 |
4.8509 |
| C4 |
2.7925 |
2.4115 |
1.3697 |
| 2.4780 |
3.7253 |
4.2211 |
3.7335 |
2.4458 |
1.4152 |
3.8771 |
3.3864 |
2.1307 |
1.0846 |
2.7023 |
4.6057 |
5.3047 |
4.5998 |
| C5 |
3.7335 |
4.2211 |
3.7253 |
2.4780 |
|
1.3697 |
2.4115 |
2.7925 |
2.4458 |
1.4152 |
4.5998 |
5.3047 |
4.6057 |
2.7023 |
1.0846 |
2.1307 |
3.3864 |
3.8771 |
| C6 |
4.2211 |
5.0446 |
4.8434 |
3.7253 |
1.3697 |
|
1.4107 |
2.4115 |
2.8062 |
2.4217 |
4.8509 |
6.1041 |
5.8104 |
4.0659 |
2.1349 |
1.0836 |
2.1620 |
3.3996 |
| C7 |
3.7253 |
4.8434 |
5.0446 |
4.2211 |
2.4115 |
1.4107 |
|
1.3697 |
2.4217 |
2.8062 |
4.0659 |
5.8104 |
6.1041 |
4.8509 |
3.3996 |
2.1620 |
1.0836 |
2.1349 |
| C8 |
2.4780 |
3.7253 |
4.2211 |
3.7335 |
2.7925 |
2.4115 |
1.3697 |
|
1.4152 |
2.4458 |
2.7023 |
4.6057 |
5.3047 |
4.5998 |
3.8771 |
3.3864 |
2.1307 |
1.0846 |
| C9 |
1.4152 |
2.4217 |
2.8062 |
2.4458 |
2.4458 |
2.8062 |
2.4217 |
1.4152 |
|
1.4250 |
2.1575 |
3.4052 |
3.8898 |
3.4242 |
3.4242 |
3.8898 |
3.4052 |
2.1575 |
| C10 |
2.4458 |
2.8062 |
2.4217 |
1.4152 |
1.4152 |
2.4217 |
2.8062 |
2.4458 |
1.4250 |
| 3.4242 |
3.8898 |
3.4052 |
2.1575 |
2.1575 |
3.4052 |
3.8898 |
3.4242 |
| H11 |
1.0846 |
2.1349 |
3.3996 |
3.8771 |
4.5998 |
4.8509 |
4.0659 |
2.7023 |
2.1575 |
3.4242 |
| 2.4630 |
4.2867 |
4.9617 |
5.5435 |
5.9168 |
4.7644 |
2.4722 |
| H12 |
2.1307 |
1.0836 |
2.1620 |
3.3864 |
5.3047 |
6.1041 |
5.8104 |
4.6057 |
3.4052 |
3.8898 |
2.4630 |
| 2.4809 |
4.2867 |
5.9168 |
7.1708 |
6.7280 |
4.7644 |
| H13 |
3.3864 |
2.1620 |
1.0836 |
2.1307 |
4.6057 |
5.8104 |
6.1041 |
5.3047 |
3.8898 |
3.4052 |
4.2867 |
2.4809 |
| 2.4630 |
4.7644 |
6.7280 |
7.1708 |
5.9168 |
| H14 |
3.8771 |
3.3996 |
2.1349 |
1.0846 |
2.7023 |
4.0659 |
4.8509 |
4.5998 |
3.4242 |
2.1575 |
4.9617 |
4.2867 |
2.4630 |
| 2.4722 |
4.7644 |
5.9168 |
5.5435 |
| H15 |
4.5998 |
4.8509 |
4.0659 |
2.7023 |
1.0846 |
2.1349 |
3.3996 |
3.8771 |
3.4242 |
2.1575 |
5.5435 |
5.9168 |
4.7644 |
2.4722 |
| 2.4630 |
4.2867 |
4.9617 |
| H16 |
5.3047 |
6.1041 |
5.8104 |
4.6057 |
2.1307 |
1.0836 |
2.1620 |
3.3864 |
3.8898 |
3.4052 |
5.9168 |
7.1708 |
6.7280 |
4.7644 |
2.4630 |
| 2.4809 |
4.2867 |
| H17 |
4.6057 |
5.8104 |
6.1041 |
5.3047 |
3.3864 |
2.1620 |
1.0836 |
2.1307 |
3.4052 |
3.8898 |
4.7644 |
6.7280 |
7.1708 |
5.9168 |
4.2867 |
2.4809 |
| 2.4630 |
| H18 |
2.7023 |
4.0659 |
4.8509 |
4.5998 |
3.8771 |
3.3996 |
2.1349 |
1.0846 |
2.1575 |
3.4242 |
2.4722 |
4.7644 |
5.9168 |
5.5435 |
4.9617 |
4.2867 |
2.4630 |
|
Maximum atom distance is 7.1708Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.292 |
|
C1 |
C9 |
C8 |
122.214 |
|
C1 |
C9 |
C10 |
118.893 |
|
C2 |
C1 |
C9 |
120.815 |
|
C2 |
C3 |
C4 |
120.292 |
|
C3 |
C4 |
C10 |
120.815 |
|
C4 |
C10 |
C5 |
122.214 |
|
C4 |
C10 |
C9 |
118.893 |
|
C5 |
C6 |
C7 |
120.292 |
|
C5 |
C10 |
C9 |
118.893 |
|
C6 |
C5 |
C10 |
120.815 |
|
C6 |
C7 |
C8 |
120.292 |
|
C7 |
C8 |
C9 |
120.815 |
|
C8 |
C9 |
C10 |
118.893 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.119 |
|
C2 |
C1 |
H11 |
120.446 |
|
C2 |
C3 |
H13 |
119.588 |
|
C3 |
C2 |
H12 |
119.588 |
|
C3 |
C4 |
H14 |
120.446 |
|
C4 |
C3 |
H13 |
120.119 |
|
C5 |
C6 |
H16 |
120.119 |
|
C6 |
C5 |
H15 |
120.446 |
|
C6 |
C7 |
H17 |
119.588 |
|
C7 |
C6 |
H16 |
119.588 |
|
C7 |
C8 |
H18 |
120.446 |
|
C8 |
C7 |
H17 |
120.119 |
|
C9 |
C1 |
H11 |
118.740 |
|
C9 |
C8 |
H18 |
118.740 |
|
C10 |
C4 |
H14 |
118.740 |
|
C10 |
C5 |
H15 |
118.740 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.