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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
PBEPBE/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 |
0.9424 |
|
0.0000 |
0.0000 |
0.9424 |
| C2 |
0.0000 |
1.2422 |
0.0000 |
|
-0.0737 |
1.2400 |
0.0000 |
| C3 |
1.0757 |
-0.6211 |
0.0000 |
|
1.1107 |
-0.5561 |
0.0000 |
| C4 |
-1.0757 |
-0.6211 |
0.0000 |
|
-1.0370 |
-0.6839 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9424 |
|
0.0000 |
0.0000 |
-0.9424 |
| H6 |
0.0000 |
0.0000 |
2.0435 |
|
0.0000 |
0.0000 |
2.0435 |
| H7 |
0.0000 |
0.0000 |
-2.0435 |
|
0.0000 |
0.0000 |
-2.0435 |
| H8 |
0.9112 |
1.8621 |
0.0000 |
|
0.7991 |
1.9130 |
0.0000 |
| H9 |
-0.9112 |
1.8621 |
0.0000 |
|
-1.0202 |
1.8048 |
0.0000 |
| H10 |
1.1570 |
-1.7202 |
0.0000 |
|
1.2571 |
-1.6485 |
0.0000 |
| H11 |
2.0683 |
-0.1419 |
0.0000 |
|
2.0731 |
-0.0189 |
0.0000 |
| H12 |
-2.0683 |
-0.1419 |
0.0000 |
|
-2.0562 |
-0.2644 |
0.0000 |
| H13 |
-1.1570 |
-1.7202 |
0.0000 |
|
-1.0529 |
-1.7859 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5592 |
1.5592 |
1.5592 |
1.8848 |
1.1010 |
2.9859 |
2.2773 |
2.2773 |
2.2773 |
2.2773 |
2.2773 |
2.2773 |
| C2 |
1.5592 |
| 2.1515 |
2.1515 |
1.5592 |
2.3914 |
2.3914 |
1.1021 |
1.1021 |
3.1803 |
2.4887 |
2.4887 |
3.1803 |
| C3 |
1.5592 |
2.1515 |
| 2.1515 |
1.5592 |
2.3914 |
2.3914 |
2.4887 |
3.1803 |
1.1021 |
1.1022 |
3.1803 |
2.4887 |
| C4 |
1.5592 |
2.1515 |
2.1515 |
|
1.5592 |
2.3914 |
2.3914 |
3.1803 |
2.4887 |
2.4887 |
3.1803 |
1.1022 |
1.1021 |
| C5 |
1.8848 |
1.5592 |
1.5592 |
1.5592 |
| 2.9859 |
1.1010 |
2.2773 |
2.2773 |
2.2773 |
2.2773 |
2.2773 |
2.2773 |
| H6 |
1.1010 |
2.3914 |
2.3914 |
2.3914 |
2.9859 |
| 4.0869 |
2.9109 |
2.9109 |
2.9109 |
2.9109 |
2.9109 |
2.9109 |
| H7 |
2.9859 |
2.3914 |
2.3914 |
2.3914 |
1.1010 |
4.0869 |
| 2.9109 |
2.9109 |
2.9109 |
2.9109 |
2.9109 |
2.9109 |
| H8 |
2.2773 |
1.1021 |
2.4887 |
3.1803 |
2.2773 |
2.9109 |
2.9109 |
| 1.8225 |
3.5908 |
2.3141 |
3.5908 |
4.1366 |
| H9 |
2.2773 |
1.1021 |
3.1803 |
2.4887 |
2.2773 |
2.9109 |
2.9109 |
1.8225 |
| 4.1366 |
3.5908 |
2.3141 |
3.5908 |
| H10 |
2.2773 |
3.1803 |
1.1021 |
2.4887 |
2.2773 |
2.9109 |
2.9109 |
3.5908 |
4.1366 |
| 1.8225 |
3.5908 |
2.3141 |
| H11 |
2.2773 |
2.4887 |
1.1022 |
3.1803 |
2.2773 |
2.9109 |
2.9109 |
2.3141 |
3.5908 |
1.8225 |
| 4.1366 |
3.5908 |
| H12 |
2.2773 |
2.4887 |
3.1803 |
1.1022 |
2.2773 |
2.9109 |
2.9109 |
3.5908 |
2.3141 |
3.5908 |
4.1366 |
| 1.8225 |
| H13 |
2.2773 |
3.1803 |
2.4887 |
1.1021 |
2.2773 |
2.9109 |
2.9109 |
4.1366 |
3.5908 |
2.3141 |
3.5908 |
1.8225 |
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Maximum atom distance is 4.1366Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.374 |
|
C1 |
C3 |
C5 |
74.374 |
|
C1 |
C4 |
C5 |
74.374 |
|
C2 |
C1 |
C3 |
87.250 |
|
C2 |
C1 |
C4 |
87.250 |
|
C2 |
C5 |
C3 |
87.250 |
|
C2 |
C5 |
C4 |
87.250 |
|
C3 |
C1 |
C4 |
87.250 |
|
C3 |
C5 |
C4 |
87.250 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.624 |
|
C1 |
C2 |
H9 |
116.624 |
|
C1 |
C3 |
H10 |
116.624 |
|
C1 |
C3 |
H11 |
116.624 |
|
C1 |
C4 |
H12 |
116.624 |
|
C1 |
C4 |
H13 |
116.624 |
|
C2 |
C1 |
H6 |
127.187 |
|
C2 |
C5 |
H7 |
127.187 |
|
C3 |
C1 |
H6 |
127.187 |
|
C3 |
C5 |
H7 |
127.187 |
|
C4 |
C1 |
H6 |
127.187 |
|
C4 |
C5 |
H7 |
127.187 |
|
C5 |
C2 |
H8 |
116.624 |
|
C5 |
C2 |
H9 |
116.624 |
|
C5 |
C3 |
H10 |
116.624 |
|
C5 |
C3 |
H11 |
116.624 |
|
C5 |
C4 |
H12 |
116.624 |
|
C5 |
C4 |
H13 |
116.624 |
|
H8 |
C2 |
H9 |
111.541 |
|
H10 |
C3 |
H11 |
111.541 |
|
H12 |
C4 |
H13 |
111.541 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.