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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
B3PW91/6-31G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2423 |
1.4005 |
|
1.4005 |
0.0000 |
1.2423 |
| C2 |
0.0000 |
2.4293 |
0.7072 |
|
0.7072 |
0.0000 |
2.4293 |
| C3 |
0.0000 |
2.4293 |
-0.7072 |
|
-0.7072 |
0.0000 |
2.4293 |
| C4 |
0.0000 |
1.2423 |
-1.4005 |
|
-1.4005 |
0.0000 |
1.2423 |
| C5 |
0.0000 |
-1.2423 |
-1.4005 |
|
-1.4005 |
0.0000 |
-1.2423 |
| C6 |
0.0000 |
-2.4293 |
-0.7072 |
|
-0.7072 |
0.0000 |
-2.4293 |
| C7 |
0.0000 |
-2.4293 |
0.7072 |
|
0.7072 |
0.0000 |
-2.4293 |
| C8 |
0.0000 |
-1.2423 |
1.4005 |
|
1.4005 |
0.0000 |
-1.2423 |
| C9 |
0.0000 |
0.0000 |
0.7153 |
|
0.7153 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7153 |
|
-0.7153 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2395 |
2.4879 |
|
2.4879 |
0.0000 |
1.2395 |
| H12 |
0.0000 |
3.3739 |
1.2439 |
|
1.2439 |
0.0000 |
3.3739 |
| H13 |
0.0000 |
3.3739 |
-1.2439 |
|
-1.2439 |
0.0000 |
3.3739 |
| H14 |
0.0000 |
1.2395 |
-2.4879 |
|
-2.4879 |
0.0000 |
1.2395 |
| H15 |
0.0000 |
-1.2395 |
-2.4879 |
|
-2.4879 |
0.0000 |
-1.2395 |
| H16 |
0.0000 |
-3.3739 |
-1.2439 |
|
-1.2439 |
0.0000 |
-3.3739 |
| H17 |
0.0000 |
-3.3739 |
1.2439 |
|
1.2439 |
0.0000 |
-3.3739 |
| H18 |
0.0000 |
-1.2395 |
2.4879 |
|
2.4879 |
0.0000 |
-1.2395 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3746 |
2.4190 |
2.8010 |
3.7442 |
4.2336 |
3.7365 |
2.4846 |
1.4188 |
2.4535 |
1.0874 |
2.1373 |
3.3965 |
3.8884 |
4.6129 |
5.3200 |
4.6188 |
2.7095 |
| C2 |
1.3746 |
|
1.4144 |
2.4190 |
4.2336 |
5.0603 |
4.8586 |
3.7365 |
2.4293 |
2.8151 |
2.1416 |
1.0864 |
2.1677 |
3.4094 |
4.8650 |
6.1224 |
5.8279 |
4.0781 |
| C3 |
2.4190 |
1.4144 |
|
1.3746 |
3.7365 |
4.8586 |
5.0603 |
4.2336 |
2.8151 |
2.4293 |
3.4094 |
2.1677 |
1.0864 |
2.1416 |
4.0781 |
5.8279 |
6.1224 |
4.8650 |
| C4 |
2.8010 |
2.4190 |
1.3746 |
| 2.4846 |
3.7365 |
4.2336 |
3.7442 |
2.4535 |
1.4188 |
3.8884 |
3.3965 |
2.1373 |
1.0874 |
2.7095 |
4.6188 |
5.3200 |
4.6129 |
| C5 |
3.7442 |
4.2336 |
3.7365 |
2.4846 |
|
1.3746 |
2.4190 |
2.8010 |
2.4535 |
1.4188 |
4.6129 |
5.3200 |
4.6188 |
2.7095 |
1.0874 |
2.1373 |
3.3965 |
3.8884 |
| C6 |
4.2336 |
5.0603 |
4.8586 |
3.7365 |
1.3746 |
|
1.4144 |
2.4190 |
2.8151 |
2.4293 |
4.8650 |
6.1224 |
5.8279 |
4.0781 |
2.1416 |
1.0864 |
2.1677 |
3.4094 |
| C7 |
3.7365 |
4.8586 |
5.0603 |
4.2336 |
2.4190 |
1.4144 |
|
1.3746 |
2.4293 |
2.8151 |
4.0781 |
5.8279 |
6.1224 |
4.8650 |
3.4094 |
2.1677 |
1.0864 |
2.1416 |
| C8 |
2.4846 |
3.7365 |
4.2336 |
3.7442 |
2.8010 |
2.4190 |
1.3746 |
|
1.4188 |
2.4535 |
2.7095 |
4.6188 |
5.3200 |
4.6129 |
3.8884 |
3.3965 |
2.1373 |
1.0874 |
| C9 |
1.4188 |
2.4293 |
2.8151 |
2.4535 |
2.4535 |
2.8151 |
2.4293 |
1.4188 |
|
1.4305 |
2.1630 |
3.4150 |
3.9015 |
3.4346 |
3.4346 |
3.9015 |
3.4150 |
2.1630 |
| C10 |
2.4535 |
2.8151 |
2.4293 |
1.4188 |
1.4188 |
2.4293 |
2.8151 |
2.4535 |
1.4305 |
| 3.4346 |
3.9015 |
3.4150 |
2.1630 |
2.1630 |
3.4150 |
3.9015 |
3.4346 |
| H11 |
1.0874 |
2.1416 |
3.4094 |
3.8884 |
4.6129 |
4.8650 |
4.0781 |
2.7095 |
2.1630 |
3.4346 |
| 2.4705 |
4.2991 |
4.9758 |
5.5591 |
5.9337 |
4.7781 |
2.4789 |
| H12 |
2.1373 |
1.0864 |
2.1677 |
3.3965 |
5.3200 |
6.1224 |
5.8279 |
4.6188 |
3.4150 |
3.9015 |
2.4705 |
| 2.4878 |
4.2991 |
5.9337 |
7.1918 |
6.7478 |
4.7781 |
| H13 |
3.3965 |
2.1677 |
1.0864 |
2.1373 |
4.6188 |
5.8279 |
6.1224 |
5.3200 |
3.9015 |
3.4150 |
4.2991 |
2.4878 |
| 2.4705 |
4.7781 |
6.7478 |
7.1918 |
5.9337 |
| H14 |
3.8884 |
3.4094 |
2.1416 |
1.0874 |
2.7095 |
4.0781 |
4.8650 |
4.6129 |
3.4346 |
2.1630 |
4.9758 |
4.2991 |
2.4705 |
| 2.4789 |
4.7781 |
5.9337 |
5.5591 |
| H15 |
4.6129 |
4.8650 |
4.0781 |
2.7095 |
1.0874 |
2.1416 |
3.4094 |
3.8884 |
3.4346 |
2.1630 |
5.5591 |
5.9337 |
4.7781 |
2.4789 |
| 2.4705 |
4.2991 |
4.9758 |
| H16 |
5.3200 |
6.1224 |
5.8279 |
4.6188 |
2.1373 |
1.0864 |
2.1677 |
3.3965 |
3.9015 |
3.4150 |
5.9337 |
7.1918 |
6.7478 |
4.7781 |
2.4705 |
| 2.4878 |
4.2991 |
| H17 |
4.6188 |
5.8279 |
6.1224 |
5.3200 |
3.3965 |
2.1677 |
1.0864 |
2.1373 |
3.4150 |
3.9015 |
4.7781 |
6.7478 |
7.1918 |
5.9337 |
4.2991 |
2.4878 |
| 2.4705 |
| H18 |
2.7095 |
4.0781 |
4.8650 |
4.6129 |
3.8884 |
3.4094 |
2.1416 |
1.0874 |
2.1630 |
3.4346 |
2.4789 |
4.7781 |
5.9337 |
5.5591 |
4.9758 |
4.2991 |
2.4705 |
|
Maximum atom distance is 7.1918Å
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 |
122.238 |
|
C1 |
C9 |
C10 |
118.881 |
|
C2 |
C1 |
C9 |
120.830 |
|
C2 |
C3 |
C4 |
120.289 |
|
C3 |
C4 |
C10 |
120.830 |
|
C4 |
C10 |
C5 |
122.238 |
|
C4 |
C10 |
C9 |
118.881 |
|
C5 |
C6 |
C7 |
120.289 |
|
C5 |
C10 |
C9 |
118.881 |
|
C6 |
C5 |
C10 |
120.830 |
|
C6 |
C7 |
C8 |
120.289 |
|
C7 |
C8 |
C9 |
120.830 |
|
C8 |
C9 |
C10 |
118.881 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.107 |
|
C2 |
C1 |
H11 |
120.438 |
|
C2 |
C3 |
H13 |
119.604 |
|
C3 |
C2 |
H12 |
119.604 |
|
C3 |
C4 |
H14 |
120.438 |
|
C4 |
C3 |
H13 |
120.107 |
|
C5 |
C6 |
H16 |
120.107 |
|
C6 |
C5 |
H15 |
120.438 |
|
C6 |
C7 |
H17 |
119.604 |
|
C7 |
C6 |
H16 |
119.604 |
|
C7 |
C8 |
H18 |
120.438 |
|
C8 |
C7 |
H17 |
120.107 |
|
C9 |
C1 |
H11 |
118.732 |
|
C9 |
C8 |
H18 |
118.732 |
|
C10 |
C4 |
H14 |
118.732 |
|
C10 |
C5 |
H15 |
118.732 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.