|
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
B3LYP/LANL2DZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9589 |
|
0.0000 |
0.0000 |
0.9589 |
| C2 |
0.0000 |
1.2567 |
0.0000 |
|
1.2567 |
0.0000 |
0.0000 |
| C3 |
1.0884 |
-0.6284 |
0.0000 |
|
-0.6284 |
1.0884 |
0.0000 |
| C4 |
-1.0884 |
-0.6284 |
0.0000 |
|
-0.6284 |
-1.0884 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9589 |
|
0.0000 |
0.0000 |
-0.9589 |
| H6 |
0.0000 |
0.0000 |
2.0492 |
|
0.0000 |
0.0000 |
2.0492 |
| H7 |
0.0000 |
0.0000 |
-2.0492 |
|
0.0000 |
0.0000 |
-2.0492 |
| H8 |
0.9052 |
1.8737 |
0.0000 |
|
1.8737 |
0.9052 |
0.0000 |
| H9 |
-0.9052 |
1.8737 |
0.0000 |
|
1.8737 |
-0.9052 |
0.0000 |
| H10 |
1.1701 |
-1.7208 |
0.0000 |
|
-1.7208 |
1.1701 |
0.0000 |
| H11 |
2.0753 |
-0.1529 |
0.0000 |
|
-0.1529 |
2.0753 |
0.0000 |
| H12 |
-2.0753 |
-0.1529 |
0.0000 |
|
-0.1529 |
-2.0753 |
0.0000 |
| H13 |
-1.1701 |
-1.7208 |
0.0000 |
|
-1.7208 |
-1.1701 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5808 |
1.5808 |
1.5808 |
1.9179 |
1.0903 |
3.0082 |
2.2912 |
2.2912 |
2.2912 |
2.2912 |
2.2912 |
2.2912 |
| C2 |
1.5808 |
| 2.1767 |
2.1767 |
1.5808 |
2.4039 |
2.4039 |
1.0955 |
1.0955 |
3.1992 |
2.5088 |
2.5088 |
3.1992 |
| C3 |
1.5808 |
2.1767 |
| 2.1767 |
1.5808 |
2.4039 |
2.4039 |
2.5088 |
3.1992 |
1.0955 |
1.0955 |
3.1992 |
2.5088 |
| C4 |
1.5808 |
2.1767 |
2.1767 |
|
1.5808 |
2.4039 |
2.4039 |
3.1992 |
2.5088 |
2.5088 |
3.1992 |
1.0955 |
1.0955 |
| C5 |
1.9179 |
1.5808 |
1.5808 |
1.5808 |
| 3.0082 |
1.0903 |
2.2912 |
2.2912 |
2.2912 |
2.2912 |
2.2912 |
2.2912 |
| H6 |
1.0903 |
2.4039 |
2.4039 |
2.4039 |
3.0082 |
| 4.0985 |
2.9205 |
2.9205 |
2.9205 |
2.9205 |
2.9205 |
2.9205 |
| H7 |
3.0082 |
2.4039 |
2.4039 |
2.4039 |
1.0903 |
4.0985 |
| 2.9205 |
2.9205 |
2.9205 |
2.9205 |
2.9205 |
2.9205 |
| H8 |
2.2912 |
1.0955 |
2.5088 |
3.1992 |
2.2912 |
2.9205 |
2.9205 |
| 1.8104 |
3.6042 |
2.3402 |
3.6042 |
4.1506 |
| H9 |
2.2912 |
1.0955 |
3.1992 |
2.5088 |
2.2912 |
2.9205 |
2.9205 |
1.8104 |
| 4.1506 |
3.6042 |
2.3402 |
3.6042 |
| H10 |
2.2912 |
3.1992 |
1.0955 |
2.5088 |
2.2912 |
2.9205 |
2.9205 |
3.6042 |
4.1506 |
| 1.8104 |
3.6043 |
2.3402 |
| H11 |
2.2912 |
2.5088 |
1.0955 |
3.1992 |
2.2912 |
2.9205 |
2.9205 |
2.3402 |
3.6042 |
1.8104 |
| 4.1506 |
3.6043 |
| H12 |
2.2912 |
2.5088 |
3.1992 |
1.0955 |
2.2912 |
2.9205 |
2.9205 |
3.6042 |
2.3402 |
3.6043 |
4.1506 |
| 1.8104 |
| H13 |
2.2912 |
3.1992 |
2.5088 |
1.0955 |
2.2912 |
2.9205 |
2.9205 |
4.1506 |
3.6042 |
2.3402 |
3.6043 |
1.8104 |
|
Maximum atom distance is 4.1506Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.690 |
|
C1 |
C3 |
C5 |
74.690 |
|
C1 |
C4 |
C5 |
74.690 |
|
C2 |
C1 |
C3 |
87.021 |
|
C2 |
C1 |
C4 |
87.021 |
|
C2 |
C5 |
C3 |
87.021 |
|
C2 |
C5 |
C4 |
87.021 |
|
C3 |
C1 |
C4 |
87.021 |
|
C3 |
C5 |
C4 |
87.021 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.599 |
|
C1 |
C2 |
H9 |
116.599 |
|
C1 |
C3 |
H10 |
116.599 |
|
C1 |
C3 |
H11 |
116.599 |
|
C1 |
C4 |
H12 |
116.599 |
|
C1 |
C4 |
H13 |
116.599 |
|
C2 |
C1 |
H6 |
127.345 |
|
C2 |
C5 |
H7 |
127.345 |
|
C3 |
C1 |
H6 |
127.345 |
|
C3 |
C5 |
H7 |
127.345 |
|
C4 |
C1 |
H6 |
127.345 |
|
C4 |
C5 |
H7 |
127.345 |
|
C5 |
C2 |
H8 |
116.599 |
|
C5 |
C2 |
H9 |
116.599 |
|
C5 |
C3 |
H10 |
116.599 |
|
C5 |
C3 |
H11 |
116.599 |
|
C5 |
C4 |
H12 |
116.599 |
|
C5 |
C4 |
H13 |
116.599 |
|
H8 |
C2 |
H9 |
111.444 |
|
H10 |
C3 |
H11 |
111.444 |
|
H12 |
C4 |
H13 |
111.444 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.