|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B1B95/6-31+G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2402 |
1.3980 |
|
1.3980 |
0.0000 |
1.2402 |
| C2 |
0.0000 |
2.4260 |
0.7064 |
|
0.7064 |
0.0000 |
2.4260 |
| C3 |
0.0000 |
2.4260 |
-0.7064 |
|
-0.7064 |
0.0000 |
2.4260 |
| C4 |
0.0000 |
1.2402 |
-1.3980 |
|
-1.3980 |
0.0000 |
1.2402 |
| C5 |
0.0000 |
-1.2402 |
-1.3980 |
|
-1.3980 |
0.0000 |
-1.2402 |
| C6 |
0.0000 |
-2.4260 |
-0.7064 |
|
-0.7064 |
0.0000 |
-2.4260 |
| C7 |
0.0000 |
-2.4260 |
0.7064 |
|
0.7064 |
0.0000 |
-2.4260 |
| C8 |
0.0000 |
-1.2402 |
1.3980 |
|
1.3980 |
0.0000 |
-1.2402 |
| C9 |
0.0000 |
0.0000 |
0.7134 |
|
0.7134 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7134 |
|
-0.7134 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2370 |
2.4840 |
|
2.4840 |
0.0000 |
1.2370 |
| H12 |
0.0000 |
3.3688 |
1.2432 |
|
1.2432 |
0.0000 |
3.3688 |
| H13 |
0.0000 |
3.3688 |
-1.2432 |
|
-1.2432 |
0.0000 |
3.3688 |
| H14 |
0.0000 |
1.2370 |
-2.4840 |
|
-2.4840 |
0.0000 |
1.2370 |
| H15 |
0.0000 |
-1.2370 |
-2.4840 |
|
-2.4840 |
0.0000 |
-1.2370 |
| H16 |
0.0000 |
-3.3688 |
-1.2432 |
|
-1.2432 |
0.0000 |
-3.3688 |
| H17 |
0.0000 |
-3.3688 |
1.2432 |
|
1.2432 |
0.0000 |
-3.3688 |
| H18 |
0.0000 |
-1.2370 |
2.4840 |
|
2.4840 |
0.0000 |
-1.2370 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3728 |
2.4156 |
2.7961 |
3.7378 |
4.2273 |
3.7309 |
2.4805 |
1.4166 |
2.4488 |
1.0859 |
2.1342 |
3.3922 |
3.8820 |
4.6051 |
5.3121 |
4.6116 |
2.7048 |
| C2 |
1.3728 |
|
1.4129 |
2.4156 |
4.2273 |
5.0536 |
4.8521 |
3.7309 |
2.4261 |
2.8110 |
2.1386 |
1.0848 |
2.1656 |
3.4048 |
4.8576 |
6.1140 |
5.8196 |
4.0716 |
| C3 |
2.4156 |
1.4129 |
|
1.3728 |
3.7309 |
4.8521 |
5.0536 |
4.2273 |
2.8110 |
2.4261 |
3.4048 |
2.1656 |
1.0848 |
2.1386 |
4.0716 |
5.8196 |
6.1140 |
4.8576 |
| C4 |
2.7961 |
2.4156 |
1.3728 |
| 2.4805 |
3.7309 |
4.2273 |
3.7378 |
2.4488 |
1.4166 |
3.8820 |
3.3922 |
2.1342 |
1.0859 |
2.7048 |
4.6116 |
5.3121 |
4.6051 |
| C5 |
3.7378 |
4.2273 |
3.7309 |
2.4805 |
|
1.3728 |
2.4156 |
2.7961 |
2.4488 |
1.4166 |
4.6051 |
5.3121 |
4.6116 |
2.7048 |
1.0859 |
2.1342 |
3.3922 |
3.8820 |
| C6 |
4.2273 |
5.0536 |
4.8521 |
3.7309 |
1.3728 |
|
1.4129 |
2.4156 |
2.8110 |
2.4261 |
4.8576 |
6.1140 |
5.8196 |
4.0716 |
2.1386 |
1.0848 |
2.1656 |
3.4048 |
| C7 |
3.7309 |
4.8521 |
5.0536 |
4.2273 |
2.4156 |
1.4129 |
|
1.3728 |
2.4261 |
2.8110 |
4.0716 |
5.8196 |
6.1140 |
4.8576 |
3.4048 |
2.1656 |
1.0848 |
2.1386 |
| C8 |
2.4805 |
3.7309 |
4.2273 |
3.7378 |
2.7961 |
2.4156 |
1.3728 |
|
1.4166 |
2.4488 |
2.7048 |
4.6116 |
5.3121 |
4.6051 |
3.8820 |
3.3922 |
2.1342 |
1.0859 |
| C9 |
1.4166 |
2.4261 |
2.8110 |
2.4488 |
2.4488 |
2.8110 |
2.4261 |
1.4166 |
|
1.4269 |
2.1599 |
3.4102 |
3.8958 |
3.4284 |
3.4284 |
3.8958 |
3.4102 |
2.1599 |
| C10 |
2.4488 |
2.8110 |
2.4261 |
1.4166 |
1.4166 |
2.4261 |
2.8110 |
2.4488 |
1.4269 |
| 3.4284 |
3.8958 |
3.4102 |
2.1599 |
2.1599 |
3.4102 |
3.8958 |
3.4284 |
| H11 |
1.0859 |
2.1386 |
3.4048 |
3.8820 |
4.6051 |
4.8576 |
4.0716 |
2.7048 |
2.1599 |
3.4284 |
| 2.4666 |
4.2937 |
4.9680 |
5.5499 |
5.9249 |
4.7700 |
2.4740 |
| H12 |
2.1342 |
1.0848 |
2.1656 |
3.3922 |
5.3121 |
6.1140 |
5.8196 |
4.6116 |
3.4102 |
3.8958 |
2.4666 |
| 2.4863 |
4.2937 |
5.9249 |
7.1817 |
6.7375 |
4.7700 |
| H13 |
3.3922 |
2.1656 |
1.0848 |
2.1342 |
4.6116 |
5.8196 |
6.1140 |
5.3121 |
3.8958 |
3.4102 |
4.2937 |
2.4863 |
| 2.4666 |
4.7700 |
6.7375 |
7.1817 |
5.9249 |
| H14 |
3.8820 |
3.4048 |
2.1386 |
1.0859 |
2.7048 |
4.0716 |
4.8576 |
4.6051 |
3.4284 |
2.1599 |
4.9680 |
4.2937 |
2.4666 |
| 2.4740 |
4.7700 |
5.9249 |
5.5499 |
| H15 |
4.6051 |
4.8576 |
4.0716 |
2.7048 |
1.0859 |
2.1386 |
3.4048 |
3.8820 |
3.4284 |
2.1599 |
5.5499 |
5.9249 |
4.7700 |
2.4740 |
| 2.4666 |
4.2937 |
4.9680 |
| H16 |
5.3121 |
6.1140 |
5.8196 |
4.6116 |
2.1342 |
1.0848 |
2.1656 |
3.3922 |
3.8958 |
3.4102 |
5.9249 |
7.1817 |
6.7375 |
4.7700 |
2.4666 |
| 2.4863 |
4.2937 |
| H17 |
4.6116 |
5.8196 |
6.1140 |
5.3121 |
3.3922 |
2.1656 |
1.0848 |
2.1342 |
3.4102 |
3.8958 |
4.7700 |
6.7375 |
7.1817 |
5.9249 |
4.2937 |
2.4863 |
| 2.4666 |
| H18 |
2.7048 |
4.0716 |
4.8576 |
4.6051 |
3.8820 |
3.4048 |
2.1386 |
1.0859 |
2.1599 |
3.4284 |
2.4740 |
4.7700 |
5.9249 |
5.5499 |
4.9680 |
4.2937 |
2.4666 |
|
Maximum atom distance is 7.1817Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.252 |
|
C1 |
C9 |
C8 |
122.202 |
|
C1 |
C9 |
C10 |
118.899 |
|
C2 |
C1 |
C9 |
120.849 |
|
C2 |
C3 |
C4 |
120.252 |
|
C3 |
C4 |
C10 |
120.849 |
|
C4 |
C10 |
C5 |
122.202 |
|
C4 |
C10 |
C9 |
118.899 |
|
C5 |
C6 |
C7 |
120.252 |
|
C5 |
C10 |
C9 |
118.899 |
|
C6 |
C5 |
C10 |
120.849 |
|
C6 |
C7 |
C8 |
120.252 |
|
C7 |
C8 |
C9 |
120.849 |
|
C8 |
C9 |
C10 |
118.899 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.093 |
|
C2 |
C1 |
H11 |
120.422 |
|
C2 |
C3 |
H13 |
119.654 |
|
C3 |
C2 |
H12 |
119.654 |
|
C3 |
C4 |
H14 |
120.422 |
|
C4 |
C3 |
H13 |
120.093 |
|
C5 |
C6 |
H16 |
120.093 |
|
C6 |
C5 |
H15 |
120.422 |
|
C6 |
C7 |
H17 |
119.654 |
|
C7 |
C6 |
H16 |
119.654 |
|
C7 |
C8 |
H18 |
120.422 |
|
C8 |
C7 |
H17 |
120.093 |
|
C9 |
C1 |
H11 |
118.729 |
|
C9 |
C8 |
H18 |
118.729 |
|
C10 |
C4 |
H14 |
118.729 |
|
C10 |
C5 |
H15 |
118.729 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.