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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
HSEh1PBE/cc-pVDZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2421 |
1.4005 |
|
1.4005 |
0.0000 |
1.2421 |
| C2 |
0.0000 |
2.4296 |
0.7074 |
|
0.7074 |
0.0000 |
2.4296 |
| C3 |
0.0000 |
2.4296 |
-0.7074 |
|
-0.7074 |
0.0000 |
2.4296 |
| C4 |
0.0000 |
1.2421 |
-1.4005 |
|
-1.4005 |
0.0000 |
1.2421 |
| C5 |
0.0000 |
-1.2421 |
-1.4005 |
|
-1.4005 |
0.0000 |
-1.2421 |
| C6 |
0.0000 |
-2.4296 |
-0.7074 |
|
-0.7074 |
0.0000 |
-2.4296 |
| C7 |
0.0000 |
-2.4296 |
0.7074 |
|
0.7074 |
0.0000 |
-2.4296 |
| C8 |
0.0000 |
-1.2421 |
1.4005 |
|
1.4005 |
0.0000 |
-1.2421 |
| C9 |
0.0000 |
0.0000 |
0.7148 |
|
0.7148 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7148 |
|
-0.7148 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2384 |
2.4933 |
|
2.4933 |
0.0000 |
1.2384 |
| H12 |
0.0000 |
3.3788 |
1.2470 |
|
1.2470 |
0.0000 |
3.3788 |
| H13 |
0.0000 |
3.3788 |
-1.2470 |
|
-1.2470 |
0.0000 |
3.3788 |
| H14 |
0.0000 |
1.2384 |
-2.4933 |
|
-2.4933 |
0.0000 |
1.2384 |
| H15 |
0.0000 |
-1.2384 |
-2.4933 |
|
-2.4933 |
0.0000 |
-1.2384 |
| H16 |
0.0000 |
-3.3788 |
-1.2470 |
|
-1.2470 |
0.0000 |
-3.3788 |
| H17 |
0.0000 |
-3.3788 |
1.2470 |
|
1.2470 |
0.0000 |
-3.3788 |
| H18 |
0.0000 |
-1.2384 |
2.4933 |
|
2.4933 |
0.0000 |
-1.2384 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3750 |
2.4193 |
2.8010 |
3.7439 |
4.2337 |
3.7365 |
2.4842 |
1.4188 |
2.4530 |
1.0928 |
2.1422 |
3.4022 |
3.8938 |
4.6167 |
5.3256 |
4.6234 |
2.7105 |
| C2 |
1.3750 |
|
1.4147 |
2.4193 |
4.2337 |
5.0610 |
4.8592 |
3.7365 |
2.4296 |
2.8152 |
2.1468 |
1.0919 |
2.1727 |
3.4151 |
4.8681 |
6.1284 |
5.8334 |
4.0796 |
| C3 |
2.4193 |
1.4147 |
|
1.3750 |
3.7365 |
4.8592 |
5.0610 |
4.2337 |
2.8152 |
2.4296 |
3.4151 |
2.1727 |
1.0919 |
2.1468 |
4.0796 |
5.8334 |
6.1284 |
4.8681 |
| C4 |
2.8010 |
2.4193 |
1.3750 |
| 2.4842 |
3.7365 |
4.2337 |
3.7439 |
2.4530 |
1.4188 |
3.8938 |
3.4022 |
2.1422 |
1.0928 |
2.7105 |
4.6234 |
5.3256 |
4.6167 |
| C5 |
3.7439 |
4.2337 |
3.7365 |
2.4842 |
|
1.3750 |
2.4193 |
2.8010 |
2.4530 |
1.4188 |
4.6167 |
5.3256 |
4.6234 |
2.7105 |
1.0928 |
2.1422 |
3.4022 |
3.8938 |
| C6 |
4.2337 |
5.0610 |
4.8592 |
3.7365 |
1.3750 |
|
1.4147 |
2.4193 |
2.8152 |
2.4296 |
4.8681 |
6.1284 |
5.8334 |
4.0796 |
2.1468 |
1.0919 |
2.1727 |
3.4151 |
| C7 |
3.7365 |
4.8592 |
5.0610 |
4.2337 |
2.4193 |
1.4147 |
|
1.3750 |
2.4296 |
2.8152 |
4.0796 |
5.8334 |
6.1284 |
4.8681 |
3.4151 |
2.1727 |
1.0919 |
2.1468 |
| C8 |
2.4842 |
3.7365 |
4.2337 |
3.7439 |
2.8010 |
2.4193 |
1.3750 |
|
1.4188 |
2.4530 |
2.7105 |
4.6234 |
5.3256 |
4.6167 |
3.8938 |
3.4022 |
2.1422 |
1.0928 |
| C9 |
1.4188 |
2.4296 |
2.8152 |
2.4530 |
2.4530 |
2.8152 |
2.4296 |
1.4188 |
|
1.4295 |
2.1672 |
3.4205 |
3.9070 |
3.4388 |
3.4388 |
3.9070 |
3.4205 |
2.1672 |
| C10 |
2.4530 |
2.8152 |
2.4296 |
1.4188 |
1.4188 |
2.4296 |
2.8152 |
2.4530 |
1.4295 |
| 3.4388 |
3.9070 |
3.4205 |
2.1672 |
2.1672 |
3.4205 |
3.9070 |
3.4388 |
| H11 |
1.0928 |
2.1468 |
3.4151 |
3.8938 |
4.6167 |
4.8681 |
4.0796 |
2.7105 |
2.1672 |
3.4388 |
| 2.4768 |
4.3094 |
4.9866 |
5.5678 |
5.9420 |
4.7824 |
2.4767 |
| H12 |
2.1422 |
1.0919 |
2.1727 |
3.4022 |
5.3256 |
6.1284 |
5.8334 |
4.6234 |
3.4205 |
3.9070 |
2.4768 |
| 2.4940 |
4.3094 |
5.9420 |
7.2031 |
6.7576 |
4.7824 |
| H13 |
3.4022 |
2.1727 |
1.0919 |
2.1422 |
4.6234 |
5.8334 |
6.1284 |
5.3256 |
3.9070 |
3.4205 |
4.3094 |
2.4940 |
| 2.4768 |
4.7824 |
6.7576 |
7.2031 |
5.9420 |
| H14 |
3.8938 |
3.4151 |
2.1468 |
1.0928 |
2.7105 |
4.0796 |
4.8681 |
4.6167 |
3.4388 |
2.1672 |
4.9866 |
4.3094 |
2.4768 |
| 2.4767 |
4.7824 |
5.9420 |
5.5678 |
| H15 |
4.6167 |
4.8681 |
4.0796 |
2.7105 |
1.0928 |
2.1468 |
3.4151 |
3.8938 |
3.4388 |
2.1672 |
5.5678 |
5.9420 |
4.7824 |
2.4767 |
| 2.4768 |
4.3094 |
4.9866 |
| H16 |
5.3256 |
6.1284 |
5.8334 |
4.6234 |
2.1422 |
1.0919 |
2.1727 |
3.4022 |
3.9070 |
3.4205 |
5.9420 |
7.2031 |
6.7576 |
4.7824 |
2.4768 |
| 2.4940 |
4.3094 |
| H17 |
4.6234 |
5.8334 |
6.1284 |
5.3256 |
3.4022 |
2.1727 |
1.0919 |
2.1422 |
3.4205 |
3.9070 |
4.7824 |
6.7576 |
7.2031 |
5.9420 |
4.3094 |
2.4940 |
| 2.4768 |
| H18 |
2.7105 |
4.0796 |
4.8681 |
4.6167 |
3.8938 |
3.4151 |
2.1468 |
1.0928 |
2.1672 |
3.4388 |
2.4767 |
4.7824 |
5.9420 |
5.5678 |
4.9866 |
4.3094 |
2.4768 |
|
Maximum atom distance is 7.2031Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.271 |
|
C1 |
C9 |
C8 |
122.196 |
|
C1 |
C9 |
C10 |
118.902 |
|
C2 |
C1 |
C9 |
120.827 |
|
C2 |
C3 |
C4 |
120.271 |
|
C3 |
C4 |
C10 |
120.827 |
|
C4 |
C10 |
C5 |
122.196 |
|
C4 |
C10 |
C9 |
118.902 |
|
C5 |
C6 |
C7 |
120.271 |
|
C5 |
C10 |
C9 |
118.902 |
|
C6 |
C5 |
C10 |
120.827 |
|
C6 |
C7 |
C8 |
120.271 |
|
C7 |
C8 |
C9 |
120.827 |
|
C8 |
C9 |
C10 |
118.902 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.109 |
|
C2 |
C1 |
H11 |
120.467 |
|
C2 |
C3 |
H13 |
119.620 |
|
C3 |
C2 |
H12 |
119.620 |
|
C3 |
C4 |
H14 |
120.467 |
|
C4 |
C3 |
H13 |
120.109 |
|
C5 |
C6 |
H16 |
120.109 |
|
C6 |
C5 |
H15 |
120.467 |
|
C6 |
C7 |
H17 |
119.620 |
|
C7 |
C6 |
H16 |
119.620 |
|
C7 |
C8 |
H18 |
120.467 |
|
C8 |
C7 |
H17 |
120.109 |
|
C9 |
C1 |
H11 |
118.706 |
|
C9 |
C8 |
H18 |
118.706 |
|
C10 |
C4 |
H14 |
118.706 |
|
C10 |
C5 |
H15 |
118.706 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.