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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
B3LYP/6-31G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2446 |
1.4025 |
|
1.4025 |
0.0000 |
1.2446 |
| C2 |
0.0000 |
2.4331 |
0.7083 |
|
0.7083 |
0.0000 |
2.4331 |
| C3 |
0.0000 |
2.4331 |
-0.7083 |
|
-0.7083 |
0.0000 |
2.4331 |
| C4 |
0.0000 |
1.2446 |
-1.4025 |
|
-1.4025 |
0.0000 |
1.2446 |
| C5 |
0.0000 |
-1.2446 |
-1.4025 |
|
-1.4025 |
0.0000 |
-1.2446 |
| C6 |
0.0000 |
-2.4331 |
-0.7083 |
|
-0.7083 |
0.0000 |
-2.4331 |
| C7 |
0.0000 |
-2.4331 |
0.7083 |
|
0.7083 |
0.0000 |
-2.4331 |
| C8 |
0.0000 |
-1.2446 |
1.4025 |
|
1.4025 |
0.0000 |
-1.2446 |
| C9 |
0.0000 |
0.0000 |
0.7168 |
|
0.7168 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7168 |
|
-0.7168 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2420 |
2.4895 |
|
2.4895 |
0.0000 |
1.2420 |
| H12 |
0.0000 |
3.3773 |
1.2450 |
|
1.2450 |
0.0000 |
3.3773 |
| H13 |
0.0000 |
3.3773 |
-1.2450 |
|
-1.2450 |
0.0000 |
3.3773 |
| H14 |
0.0000 |
1.2420 |
-2.4895 |
|
-2.4895 |
0.0000 |
1.2420 |
| H15 |
0.0000 |
-1.2420 |
-2.4895 |
|
-2.4895 |
0.0000 |
-1.2420 |
| H16 |
0.0000 |
-3.3773 |
-1.2450 |
|
-1.2450 |
0.0000 |
-3.3773 |
| H17 |
0.0000 |
-3.3773 |
1.2450 |
|
1.2450 |
0.0000 |
-3.3773 |
| H18 |
0.0000 |
-1.2420 |
2.4895 |
|
2.4895 |
0.0000 |
-1.2420 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3763 |
2.4224 |
2.8049 |
3.7502 |
4.2404 |
3.7426 |
2.4893 |
1.4210 |
2.4577 |
1.0871 |
2.1385 |
3.3996 |
3.8920 |
4.6186 |
5.3265 |
4.6246 |
2.7139 |
| C2 |
1.3763 |
|
1.4167 |
2.4224 |
4.2404 |
5.0682 |
4.8661 |
3.7426 |
2.4331 |
2.8197 |
2.1427 |
1.0861 |
2.1696 |
3.4125 |
4.8716 |
6.1299 |
5.8351 |
4.0840 |
| C3 |
2.4224 |
1.4167 |
|
1.3763 |
3.7426 |
4.8661 |
5.0682 |
4.2404 |
2.8197 |
2.4331 |
3.4125 |
2.1696 |
1.0861 |
2.1427 |
4.0840 |
5.8351 |
6.1299 |
4.8716 |
| C4 |
2.8049 |
2.4224 |
1.3763 |
| 2.4893 |
3.7426 |
4.2404 |
3.7502 |
2.4577 |
1.4210 |
3.8920 |
3.3996 |
2.1385 |
1.0871 |
2.7139 |
4.6246 |
5.3265 |
4.6186 |
| C5 |
3.7502 |
4.2404 |
3.7426 |
2.4893 |
|
1.3763 |
2.4224 |
2.8049 |
2.4577 |
1.4210 |
4.6186 |
5.3265 |
4.6246 |
2.7139 |
1.0871 |
2.1385 |
3.3996 |
3.8920 |
| C6 |
4.2404 |
5.0682 |
4.8661 |
3.7426 |
1.3763 |
|
1.4167 |
2.4224 |
2.8197 |
2.4331 |
4.8716 |
6.1299 |
5.8351 |
4.0840 |
2.1427 |
1.0861 |
2.1696 |
3.4125 |
| C7 |
3.7426 |
4.8661 |
5.0682 |
4.2404 |
2.4224 |
1.4167 |
|
1.3763 |
2.4331 |
2.8197 |
4.0840 |
5.8351 |
6.1299 |
4.8716 |
3.4125 |
2.1696 |
1.0861 |
2.1427 |
| C8 |
2.4893 |
3.7426 |
4.2404 |
3.7502 |
2.8049 |
2.4224 |
1.3763 |
|
1.4210 |
2.4577 |
2.7139 |
4.6246 |
5.3265 |
4.6186 |
3.8920 |
3.3996 |
2.1385 |
1.0871 |
| C9 |
1.4210 |
2.4331 |
2.8197 |
2.4577 |
2.4577 |
2.8197 |
2.4331 |
1.4210 |
|
1.4336 |
2.1645 |
3.4184 |
3.9058 |
3.4385 |
3.4385 |
3.9058 |
3.4184 |
2.1645 |
| C10 |
2.4577 |
2.8197 |
2.4331 |
1.4210 |
1.4210 |
2.4331 |
2.8197 |
2.4577 |
1.4336 |
| 3.4385 |
3.9058 |
3.4184 |
2.1645 |
2.1645 |
3.4184 |
3.9058 |
3.4385 |
| H11 |
1.0871 |
2.1427 |
3.4125 |
3.8920 |
4.6186 |
4.8716 |
4.0840 |
2.7139 |
2.1645 |
3.4385 |
| 2.4715 |
4.3019 |
4.9791 |
5.5643 |
5.9401 |
4.7840 |
2.4840 |
| H12 |
2.1385 |
1.0861 |
2.1696 |
3.3996 |
5.3265 |
6.1299 |
5.8351 |
4.6246 |
3.4184 |
3.9058 |
2.4715 |
| 2.4901 |
4.3019 |
5.9401 |
7.1990 |
6.7546 |
4.7840 |
| H13 |
3.3996 |
2.1696 |
1.0861 |
2.1385 |
4.6246 |
5.8351 |
6.1299 |
5.3265 |
3.9058 |
3.4184 |
4.3019 |
2.4901 |
| 2.4715 |
4.7840 |
6.7546 |
7.1990 |
5.9401 |
| H14 |
3.8920 |
3.4125 |
2.1427 |
1.0871 |
2.7139 |
4.0840 |
4.8716 |
4.6186 |
3.4385 |
2.1645 |
4.9791 |
4.3019 |
2.4715 |
| 2.4840 |
4.7840 |
5.9401 |
5.5643 |
| H15 |
4.6186 |
4.8716 |
4.0840 |
2.7139 |
1.0871 |
2.1427 |
3.4125 |
3.8920 |
3.4385 |
2.1645 |
5.5643 |
5.9401 |
4.7840 |
2.4840 |
| 2.4715 |
4.3019 |
4.9791 |
| H16 |
5.3265 |
6.1299 |
5.8351 |
4.6246 |
2.1385 |
1.0861 |
2.1696 |
3.3996 |
3.9058 |
3.4184 |
5.9401 |
7.1990 |
6.7546 |
4.7840 |
2.4715 |
| 2.4901 |
4.3019 |
| H17 |
4.6246 |
5.8351 |
6.1299 |
5.3265 |
3.3996 |
2.1696 |
1.0861 |
2.1385 |
3.4184 |
3.9058 |
4.7840 |
6.7546 |
7.1990 |
5.9401 |
4.3019 |
2.4901 |
| 2.4715 |
| H18 |
2.7139 |
4.0840 |
4.8716 |
4.6186 |
3.8920 |
3.4125 |
2.1427 |
1.0871 |
2.1645 |
3.4385 |
2.4840 |
4.7840 |
5.9401 |
5.5643 |
4.9791 |
4.3019 |
2.4715 |
|
Maximum atom distance is 7.1990Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.288 |
|
C1 |
C9 |
C8 |
122.300 |
|
C1 |
C9 |
C10 |
118.850 |
|
C2 |
C1 |
C9 |
120.862 |
|
C2 |
C3 |
C4 |
120.288 |
|
C3 |
C4 |
C10 |
120.862 |
|
C4 |
C10 |
C5 |
122.300 |
|
C4 |
C10 |
C9 |
118.850 |
|
C5 |
C6 |
C7 |
120.288 |
|
C5 |
C10 |
C9 |
118.850 |
|
C6 |
C5 |
C10 |
120.862 |
|
C6 |
C7 |
C8 |
120.288 |
|
C7 |
C8 |
C9 |
120.862 |
|
C8 |
C9 |
C10 |
118.850 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.099 |
|
C2 |
C1 |
H11 |
120.426 |
|
C2 |
C3 |
H13 |
119.613 |
|
C3 |
C2 |
H12 |
119.613 |
|
C3 |
C4 |
H14 |
120.426 |
|
C4 |
C3 |
H13 |
120.099 |
|
C5 |
C6 |
H16 |
120.099 |
|
C6 |
C5 |
H15 |
120.426 |
|
C6 |
C7 |
H17 |
119.613 |
|
C7 |
C6 |
H16 |
119.613 |
|
C7 |
C8 |
H18 |
120.426 |
|
C8 |
C7 |
H17 |
120.099 |
|
C9 |
C1 |
H11 |
118.712 |
|
C9 |
C8 |
H18 |
118.712 |
|
C10 |
C4 |
H14 |
118.712 |
|
C10 |
C5 |
H15 |
118.712 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.