|
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
B3PW91/6-311G*
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9377 |
|
0.0000 |
0.0000 |
0.9377 |
| C2 |
0.0000 |
1.2356 |
0.0000 |
|
-0.1379 |
1.2278 |
0.0000 |
| C3 |
1.0700 |
-0.6178 |
0.0000 |
|
1.1323 |
-0.4944 |
0.0000 |
| C4 |
-1.0700 |
-0.6178 |
0.0000 |
|
-0.9944 |
-0.7334 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9377 |
|
0.0000 |
0.0000 |
-0.9377 |
| H6 |
0.0000 |
0.0000 |
2.0306 |
|
0.0000 |
0.0000 |
2.0306 |
| H7 |
0.0000 |
0.0000 |
-2.0306 |
|
0.0000 |
0.0000 |
-2.0306 |
| H8 |
0.9040 |
1.8525 |
0.0000 |
|
0.6916 |
1.9419 |
0.0000 |
| H9 |
-0.9040 |
1.8525 |
0.0000 |
|
-1.1052 |
1.7400 |
0.0000 |
| H10 |
1.1523 |
-1.7092 |
0.0000 |
|
1.3359 |
-1.5698 |
0.0000 |
| H11 |
2.0563 |
-0.1433 |
0.0000 |
|
2.0595 |
0.0872 |
0.0000 |
| H12 |
-2.0563 |
-0.1433 |
0.0000 |
|
-2.0275 |
-0.3720 |
0.0000 |
| H13 |
-1.1523 |
-1.7092 |
0.0000 |
|
-0.9543 |
-1.8271 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5511 |
1.5511 |
1.5511 |
1.8753 |
1.0930 |
2.9683 |
2.2646 |
2.2646 |
2.2646 |
2.2646 |
2.2646 |
2.2646 |
| C2 |
1.5511 |
| 2.1400 |
2.1400 |
1.5511 |
2.3770 |
2.3770 |
1.0945 |
1.0945 |
3.1622 |
2.4759 |
2.4759 |
3.1622 |
| C3 |
1.5511 |
2.1400 |
| 2.1400 |
1.5511 |
2.3770 |
2.3770 |
2.4759 |
3.1622 |
1.0945 |
1.0945 |
3.1622 |
2.4759 |
| C4 |
1.5511 |
2.1400 |
2.1400 |
|
1.5511 |
2.3770 |
2.3770 |
3.1622 |
2.4759 |
2.4759 |
3.1622 |
1.0945 |
1.0945 |
| C5 |
1.8753 |
1.5511 |
1.5511 |
1.5511 |
| 2.9683 |
1.0930 |
2.2646 |
2.2646 |
2.2646 |
2.2646 |
2.2646 |
2.2646 |
| H6 |
1.0930 |
2.3770 |
2.3770 |
2.3770 |
2.9683 |
| 4.0613 |
2.8935 |
2.8935 |
2.8935 |
2.8935 |
2.8935 |
2.8935 |
| H7 |
2.9683 |
2.3770 |
2.3770 |
2.3770 |
1.0930 |
4.0613 |
| 2.8935 |
2.8935 |
2.8935 |
2.8935 |
2.8935 |
2.8935 |
| H8 |
2.2646 |
1.0945 |
2.4759 |
3.1622 |
2.2646 |
2.8935 |
2.8935 |
| 1.8081 |
3.5703 |
2.3046 |
3.5703 |
4.1127 |
| H9 |
2.2646 |
1.0945 |
3.1622 |
2.4759 |
2.2646 |
2.8935 |
2.8935 |
1.8081 |
| 4.1127 |
3.5703 |
2.3046 |
3.5703 |
| H10 |
2.2646 |
3.1622 |
1.0945 |
2.4759 |
2.2646 |
2.8935 |
2.8935 |
3.5703 |
4.1127 |
| 1.8081 |
3.5703 |
2.3046 |
| H11 |
2.2646 |
2.4759 |
1.0945 |
3.1622 |
2.2646 |
2.8935 |
2.8935 |
2.3046 |
3.5703 |
1.8081 |
| 4.1127 |
3.5703 |
| H12 |
2.2646 |
2.4759 |
3.1622 |
1.0945 |
2.2646 |
2.8935 |
2.8935 |
3.5703 |
2.3046 |
3.5703 |
4.1127 |
| 1.8081 |
| H13 |
2.2646 |
3.1622 |
2.4759 |
1.0945 |
2.2646 |
2.8935 |
2.8935 |
4.1127 |
3.5703 |
2.3046 |
3.5703 |
1.8081 |
|
Maximum atom distance is 4.1127Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.390 |
|
C1 |
C3 |
C5 |
74.390 |
|
C1 |
C4 |
C5 |
74.390 |
|
C2 |
C1 |
C3 |
87.238 |
|
C2 |
C1 |
C4 |
87.238 |
|
C2 |
C5 |
C3 |
87.238 |
|
C2 |
C5 |
C4 |
87.238 |
|
C3 |
C1 |
C4 |
87.238 |
|
C3 |
C5 |
C4 |
87.238 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.681 |
|
C1 |
C2 |
H9 |
116.681 |
|
C1 |
C3 |
H10 |
116.681 |
|
C1 |
C3 |
H11 |
116.681 |
|
C1 |
C4 |
H12 |
116.681 |
|
C1 |
C4 |
H13 |
116.681 |
|
C2 |
C1 |
H6 |
127.195 |
|
C2 |
C5 |
H7 |
127.195 |
|
C3 |
C1 |
H6 |
127.195 |
|
C3 |
C5 |
H7 |
127.195 |
|
C4 |
C1 |
H6 |
127.195 |
|
C4 |
C5 |
H7 |
127.195 |
|
C5 |
C2 |
H8 |
116.681 |
|
C5 |
C2 |
H9 |
116.681 |
|
C5 |
C3 |
H10 |
116.681 |
|
C5 |
C3 |
H11 |
116.681 |
|
C5 |
C4 |
H12 |
116.681 |
|
C5 |
C4 |
H13 |
116.681 |
|
H8 |
C2 |
H9 |
111.377 |
|
H10 |
C3 |
H11 |
111.378 |
|
H12 |
C4 |
H13 |
111.378 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.