|
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 C5H8 (Bicyclo[1.1.1]pentane)
1A1' D3H
1910171554
InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2 INChIKey=MKCBRYIXFFGIKN-UHFFFAOYSA-N
B3LYPultrafine/6-311G*
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9413 |
|
0.0000 |
0.0000 |
0.9413 |
| C2 |
0.0000 |
1.2408 |
0.0000 |
|
1.2408 |
0.0000 |
0.0000 |
| C3 |
1.0746 |
-0.6204 |
0.0000 |
|
-0.6204 |
1.0746 |
0.0000 |
| C4 |
-1.0746 |
-0.6204 |
0.0000 |
|
-0.6204 |
-1.0746 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9413 |
|
0.0000 |
0.0000 |
-0.9413 |
| H6 |
0.0000 |
0.0000 |
2.0336 |
|
0.0000 |
0.0000 |
2.0336 |
| H7 |
0.0000 |
0.0000 |
-2.0336 |
|
0.0000 |
0.0000 |
-2.0336 |
| H8 |
0.9027 |
1.8580 |
0.0000 |
|
1.8580 |
0.9027 |
0.0000 |
| H9 |
-0.9027 |
1.8580 |
0.0000 |
|
1.8580 |
-0.9027 |
0.0000 |
| H10 |
1.1577 |
-1.7108 |
0.0000 |
|
-1.7108 |
1.1577 |
0.0000 |
| H11 |
2.0604 |
-0.1472 |
0.0000 |
|
-0.1472 |
2.0604 |
0.0000 |
| H12 |
-2.0604 |
-0.1472 |
0.0000 |
|
-0.1472 |
-2.0604 |
0.0000 |
| H13 |
-1.1577 |
-1.7108 |
0.0000 |
|
-1.7108 |
-1.1577 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5575 |
1.5575 |
1.5575 |
1.8827 |
1.0923 |
2.9749 |
2.2700 |
2.2700 |
2.2700 |
2.2700 |
2.2700 |
2.2700 |
| C2 |
1.5575 |
| 2.1491 |
2.1491 |
1.5575 |
2.3822 |
2.3822 |
1.0935 |
1.0935 |
3.1705 |
2.4843 |
2.4843 |
3.1705 |
| C3 |
1.5575 |
2.1491 |
| 2.1491 |
1.5575 |
2.3822 |
2.3822 |
2.4843 |
3.1705 |
1.0935 |
1.0935 |
3.1705 |
2.4843 |
| C4 |
1.5575 |
2.1491 |
2.1491 |
|
1.5575 |
2.3822 |
2.3822 |
3.1705 |
2.4843 |
2.4843 |
3.1705 |
1.0935 |
1.0935 |
| C5 |
1.8827 |
1.5575 |
1.5575 |
1.5575 |
| 2.9749 |
1.0923 |
2.2700 |
2.2700 |
2.2700 |
2.2700 |
2.2700 |
2.2700 |
| H6 |
1.0923 |
2.3822 |
2.3822 |
2.3822 |
2.9749 |
| 4.0672 |
2.8987 |
2.8987 |
2.8987 |
2.8987 |
2.8987 |
2.8987 |
| H7 |
2.9749 |
2.3822 |
2.3822 |
2.3822 |
1.0923 |
4.0672 |
| 2.8987 |
2.8987 |
2.8987 |
2.8987 |
2.8987 |
2.8987 |
| H8 |
2.2700 |
1.0935 |
2.4843 |
3.1705 |
2.2700 |
2.8987 |
2.8987 |
| 1.8054 |
3.5779 |
2.3154 |
3.5779 |
4.1208 |
| H9 |
2.2700 |
1.0935 |
3.1705 |
2.4843 |
2.2700 |
2.8987 |
2.8987 |
1.8054 |
| 4.1208 |
3.5779 |
2.3154 |
3.5779 |
| H10 |
2.2700 |
3.1705 |
1.0935 |
2.4843 |
2.2700 |
2.8987 |
2.8987 |
3.5779 |
4.1208 |
| 1.8054 |
3.5779 |
2.3154 |
| H11 |
2.2700 |
2.4843 |
1.0935 |
3.1705 |
2.2700 |
2.8987 |
2.8987 |
2.3154 |
3.5779 |
1.8054 |
| 4.1208 |
3.5779 |
| H12 |
2.2700 |
2.4843 |
3.1705 |
1.0935 |
2.2700 |
2.8987 |
2.8987 |
3.5779 |
2.3154 |
3.5779 |
4.1208 |
| 1.8054 |
| H13 |
2.2700 |
3.1705 |
2.4843 |
1.0935 |
2.2700 |
2.8987 |
2.8987 |
4.1208 |
3.5779 |
2.3154 |
3.5779 |
1.8054 |
|
Maximum atom distance is 4.1208Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.371 |
|
C1 |
C3 |
C5 |
74.371 |
|
C1 |
C4 |
C5 |
74.371 |
|
C2 |
C1 |
C3 |
87.252 |
|
C2 |
C1 |
C4 |
87.252 |
|
C2 |
C5 |
C3 |
87.252 |
|
C2 |
C5 |
C4 |
87.252 |
|
C3 |
C1 |
C4 |
87.252 |
|
C3 |
C5 |
C4 |
87.252 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.721 |
|
C1 |
C2 |
H9 |
116.721 |
|
C1 |
C3 |
H10 |
116.721 |
|
C1 |
C3 |
H11 |
116.721 |
|
C1 |
C4 |
H12 |
116.721 |
|
C1 |
C4 |
H13 |
116.721 |
|
C2 |
C1 |
H6 |
127.186 |
|
C2 |
C5 |
H7 |
127.186 |
|
C3 |
C1 |
H6 |
127.186 |
|
C3 |
C5 |
H7 |
127.186 |
|
C4 |
C1 |
H6 |
127.186 |
|
C4 |
C5 |
H7 |
127.186 |
|
C5 |
C2 |
H8 |
116.721 |
|
C5 |
C2 |
H9 |
116.721 |
|
C5 |
C3 |
H10 |
116.721 |
|
C5 |
C3 |
H11 |
116.721 |
|
C5 |
C4 |
H12 |
116.721 |
|
C5 |
C4 |
H13 |
116.721 |
|
H8 |
C2 |
H9 |
111.280 |
|
H10 |
C3 |
H11 |
111.280 |
|
H12 |
C4 |
H13 |
111.280 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.