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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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/6-31G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9403 |
|
0.0000 |
0.0000 |
0.9403 |
| C2 |
0.0000 |
1.2403 |
0.0000 |
|
-0.6174 |
1.0758 |
0.0000 |
| C3 |
1.0742 |
-0.6202 |
0.0000 |
|
1.2403 |
-0.0032 |
0.0000 |
| C4 |
-1.0742 |
-0.6202 |
0.0000 |
|
-0.6230 |
-1.0725 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9403 |
|
0.0000 |
0.0000 |
-0.9403 |
| H6 |
0.0000 |
0.0000 |
2.0334 |
|
0.0000 |
0.0000 |
2.0334 |
| H7 |
0.0000 |
0.0000 |
-2.0334 |
|
0.0000 |
0.0000 |
-2.0334 |
| H8 |
0.9041 |
1.8580 |
0.0000 |
|
-0.1406 |
2.0615 |
0.0000 |
| H9 |
-0.9041 |
1.8580 |
0.0000 |
|
-1.7090 |
1.1615 |
0.0000 |
| H10 |
1.1570 |
-1.7120 |
0.0000 |
|
1.8556 |
-0.9090 |
0.0000 |
| H11 |
2.0611 |
-0.1460 |
0.0000 |
|
1.8603 |
0.8993 |
0.0000 |
| H12 |
-2.0611 |
-0.1460 |
0.0000 |
|
-1.7150 |
-1.1525 |
0.0000 |
| H13 |
-1.1570 |
-1.7120 |
0.0000 |
|
-0.1514 |
-2.0607 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5564 |
1.5564 |
1.5564 |
1.8805 |
1.0931 |
2.9736 |
2.2702 |
2.2702 |
2.2702 |
2.2702 |
2.2702 |
2.2702 |
| C2 |
1.5564 |
| 2.1483 |
2.1483 |
1.5564 |
2.3818 |
2.3818 |
1.0950 |
1.0950 |
3.1709 |
2.4840 |
2.4840 |
3.1709 |
| C3 |
1.5564 |
2.1483 |
| 2.1483 |
1.5564 |
2.3818 |
2.3818 |
2.4840 |
3.1709 |
1.0950 |
1.0950 |
3.1709 |
2.4840 |
| C4 |
1.5564 |
2.1483 |
2.1483 |
|
1.5564 |
2.3818 |
2.3818 |
3.1709 |
2.4840 |
2.4840 |
3.1709 |
1.0950 |
1.0950 |
| C5 |
1.8805 |
1.5564 |
1.5564 |
1.5564 |
| 2.9736 |
1.0931 |
2.2702 |
2.2702 |
2.2702 |
2.2702 |
2.2702 |
2.2702 |
| H6 |
1.0931 |
2.3818 |
2.3818 |
2.3818 |
2.9736 |
| 4.0667 |
2.8990 |
2.8990 |
2.8990 |
2.8990 |
2.8990 |
2.8990 |
| H7 |
2.9736 |
2.3818 |
2.3818 |
2.3818 |
1.0931 |
4.0667 |
| 2.8990 |
2.8990 |
2.8990 |
2.8990 |
2.8990 |
2.8990 |
| H8 |
2.2702 |
1.0950 |
2.4840 |
3.1709 |
2.2702 |
2.8990 |
2.8990 |
| 1.8082 |
3.5789 |
2.3140 |
3.5789 |
4.1222 |
| H9 |
2.2702 |
1.0950 |
3.1709 |
2.4840 |
2.2702 |
2.8990 |
2.8990 |
1.8082 |
| 4.1222 |
3.5789 |
2.3140 |
3.5789 |
| H10 |
2.2702 |
3.1709 |
1.0950 |
2.4840 |
2.2702 |
2.8990 |
2.8990 |
3.5789 |
4.1222 |
| 1.8082 |
3.5789 |
2.3140 |
| H11 |
2.2702 |
2.4840 |
1.0950 |
3.1709 |
2.2702 |
2.8990 |
2.8990 |
2.3140 |
3.5789 |
1.8082 |
| 4.1222 |
3.5789 |
| H12 |
2.2702 |
2.4840 |
3.1709 |
1.0950 |
2.2702 |
2.8990 |
2.8990 |
3.5789 |
2.3140 |
3.5789 |
4.1222 |
| 1.8082 |
| H13 |
2.2702 |
3.1709 |
2.4840 |
1.0950 |
2.2702 |
2.8990 |
2.8990 |
4.1222 |
3.5789 |
2.3140 |
3.5789 |
1.8082 |
|
Maximum atom distance is 4.1222Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.330 |
|
C1 |
C3 |
C5 |
74.330 |
|
C1 |
C4 |
C5 |
74.330 |
|
C2 |
C1 |
C3 |
87.282 |
|
C2 |
C1 |
C4 |
87.282 |
|
C2 |
C5 |
C3 |
87.282 |
|
C2 |
C5 |
C4 |
87.282 |
|
C3 |
C1 |
C4 |
87.282 |
|
C3 |
C5 |
C4 |
87.282 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.714 |
|
C1 |
C2 |
H9 |
116.714 |
|
C1 |
C3 |
H10 |
116.714 |
|
C1 |
C3 |
H11 |
116.714 |
|
C1 |
C4 |
H12 |
116.714 |
|
C1 |
C4 |
H13 |
116.714 |
|
C2 |
C1 |
H6 |
127.165 |
|
C2 |
C5 |
H7 |
127.165 |
|
C3 |
C1 |
H6 |
127.165 |
|
C3 |
C5 |
H7 |
127.165 |
|
C4 |
C1 |
H6 |
127.165 |
|
C4 |
C5 |
H7 |
127.165 |
|
C5 |
C2 |
H8 |
116.714 |
|
C5 |
C2 |
H9 |
116.714 |
|
C5 |
C3 |
H10 |
116.714 |
|
C5 |
C3 |
H11 |
116.714 |
|
C5 |
C4 |
H12 |
116.714 |
|
C5 |
C4 |
H13 |
116.714 |
|
H8 |
C2 |
H9 |
111.320 |
|
H10 |
C3 |
H11 |
111.320 |
|
H12 |
C4 |
H13 |
111.320 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.