|
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
mPW1PW91/3-21G
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9571 |
|
0.0000 |
0.0000 |
0.9571 |
| C2 |
0.0000 |
1.2510 |
0.0000 |
|
-0.0749 |
1.2487 |
0.0000 |
| C3 |
1.0834 |
-0.6255 |
0.0000 |
|
1.1189 |
-0.5595 |
0.0000 |
| C4 |
-1.0834 |
-0.6255 |
0.0000 |
|
-1.0440 |
-0.6893 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9571 |
|
0.0000 |
0.0000 |
-0.9571 |
| H6 |
0.0000 |
0.0000 |
2.0422 |
|
0.0000 |
0.0000 |
2.0422 |
| H7 |
0.0000 |
0.0000 |
-2.0422 |
|
0.0000 |
0.0000 |
-2.0422 |
| H8 |
0.9107 |
1.8544 |
0.0000 |
|
0.7980 |
1.9056 |
0.0000 |
| H9 |
-0.9107 |
1.8544 |
0.0000 |
|
-1.0202 |
1.7965 |
0.0000 |
| H10 |
1.1506 |
-1.7159 |
0.0000 |
|
1.2513 |
-1.6439 |
0.0000 |
| H11 |
2.0613 |
-0.1385 |
0.0000 |
|
2.0659 |
-0.0147 |
0.0000 |
| H12 |
-2.0613 |
-0.1385 |
0.0000 |
|
-2.0493 |
-0.2617 |
0.0000 |
| H13 |
-1.1506 |
-1.7159 |
0.0000 |
|
-1.0457 |
-1.7818 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5751 |
1.5751 |
1.5751 |
1.9142 |
1.0851 |
2.9993 |
2.2769 |
2.2769 |
2.2769 |
2.2769 |
2.2769 |
2.2769 |
| C2 |
1.5751 |
| 2.1668 |
2.1668 |
1.5751 |
2.3949 |
2.3949 |
1.0925 |
1.0925 |
3.1822 |
2.4859 |
2.4859 |
3.1822 |
| C3 |
1.5751 |
2.1668 |
| 2.1668 |
1.5751 |
2.3949 |
2.3949 |
2.4859 |
3.1822 |
1.0925 |
1.0925 |
3.1822 |
2.4859 |
| C4 |
1.5751 |
2.1668 |
2.1668 |
|
1.5751 |
2.3949 |
2.3949 |
3.1822 |
2.4859 |
2.4859 |
3.1822 |
1.0925 |
1.0925 |
| C5 |
1.9142 |
1.5751 |
1.5751 |
1.5751 |
| 2.9993 |
1.0851 |
2.2769 |
2.2769 |
2.2769 |
2.2769 |
2.2769 |
2.2769 |
| H6 |
1.0851 |
2.3949 |
2.3949 |
2.3949 |
2.9993 |
| 4.0843 |
2.9049 |
2.9049 |
2.9049 |
2.9049 |
2.9049 |
2.9049 |
| H7 |
2.9993 |
2.3949 |
2.3949 |
2.3949 |
1.0851 |
4.0843 |
| 2.9049 |
2.9049 |
2.9049 |
2.9049 |
2.9049 |
2.9049 |
| H8 |
2.2769 |
1.0925 |
2.4859 |
3.1822 |
2.2769 |
2.9049 |
2.9049 |
| 1.8215 |
3.5784 |
2.3012 |
3.5784 |
4.1227 |
| H9 |
2.2769 |
1.0925 |
3.1822 |
2.4859 |
2.2769 |
2.9049 |
2.9049 |
1.8215 |
| 4.1227 |
3.5784 |
2.3012 |
3.5784 |
| H10 |
2.2769 |
3.1822 |
1.0925 |
2.4859 |
2.2769 |
2.9049 |
2.9049 |
3.5784 |
4.1227 |
| 1.8215 |
3.5784 |
2.3012 |
| H11 |
2.2769 |
2.4859 |
1.0925 |
3.1822 |
2.2769 |
2.9049 |
2.9049 |
2.3012 |
3.5784 |
1.8215 |
| 4.1227 |
3.5784 |
| H12 |
2.2769 |
2.4859 |
3.1822 |
1.0925 |
2.2769 |
2.9049 |
2.9049 |
3.5784 |
2.3012 |
3.5784 |
4.1227 |
| 1.8215 |
| H13 |
2.2769 |
3.1822 |
2.4859 |
1.0925 |
2.2769 |
2.9049 |
2.9049 |
4.1227 |
3.5784 |
2.3012 |
3.5784 |
1.8215 |
|
Maximum atom distance is 4.1227Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.837 |
|
C1 |
C3 |
C5 |
74.837 |
|
C1 |
C4 |
C5 |
74.837 |
|
C2 |
C1 |
C3 |
86.914 |
|
C2 |
C1 |
C4 |
86.914 |
|
C2 |
C5 |
C3 |
86.914 |
|
C2 |
C5 |
C4 |
86.914 |
|
C3 |
C1 |
C4 |
86.914 |
|
C3 |
C5 |
C4 |
86.914 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.019 |
|
C1 |
C2 |
H9 |
116.019 |
|
C1 |
C3 |
H10 |
116.019 |
|
C1 |
C3 |
H11 |
116.019 |
|
C1 |
C4 |
H12 |
116.019 |
|
C1 |
C4 |
H13 |
116.019 |
|
C2 |
C1 |
H6 |
127.419 |
|
C2 |
C5 |
H7 |
127.419 |
|
C3 |
C1 |
H6 |
127.419 |
|
C3 |
C5 |
H7 |
127.419 |
|
C4 |
C1 |
H6 |
127.419 |
|
C4 |
C5 |
H7 |
127.419 |
|
C5 |
C2 |
H8 |
116.019 |
|
C5 |
C2 |
H9 |
116.019 |
|
C5 |
C3 |
H10 |
116.019 |
|
C5 |
C3 |
H11 |
116.019 |
|
C5 |
C4 |
H12 |
116.019 |
|
C5 |
C4 |
H13 |
116.019 |
|
H8 |
C2 |
H9 |
112.947 |
|
H10 |
C3 |
H11 |
112.947 |
|
H12 |
C4 |
H13 |
112.947 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.