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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
MP2=FULL/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 |
0.9612 |
|
0.0000 |
0.0000 |
0.9612 |
| C2 |
0.0000 |
1.2615 |
0.0000 |
|
-0.3749 |
1.2045 |
0.0000 |
| C3 |
1.0925 |
-0.6307 |
0.0000 |
|
1.2305 |
-0.2776 |
0.0000 |
| C4 |
-1.0925 |
-0.6307 |
0.0000 |
|
-0.8557 |
-0.9269 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9612 |
|
0.0000 |
0.0000 |
-0.9612 |
| H6 |
0.0000 |
0.0000 |
2.0551 |
|
0.0000 |
0.0000 |
2.0551 |
| H7 |
0.0000 |
0.0000 |
-2.0551 |
|
0.0000 |
0.0000 |
-2.0551 |
| H8 |
0.9094 |
1.8754 |
0.0000 |
|
0.3110 |
2.0610 |
0.0000 |
| H9 |
-0.9094 |
1.8754 |
0.0000 |
|
-1.4257 |
1.5204 |
0.0000 |
| H10 |
1.1694 |
-1.7253 |
0.0000 |
|
1.6293 |
-1.2998 |
0.0000 |
| H11 |
2.0789 |
-0.1501 |
0.0000 |
|
2.0296 |
0.4745 |
0.0000 |
| H12 |
-2.0789 |
-0.1501 |
0.0000 |
|
-1.9403 |
-0.7611 |
0.0000 |
| H13 |
-1.1694 |
-1.7253 |
0.0000 |
|
-0.6039 |
-1.9949 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5859 |
1.5859 |
1.5859 |
1.9223 |
1.0939 |
3.0162 |
2.2952 |
2.2952 |
2.2952 |
2.2952 |
2.2952 |
2.2952 |
| C2 |
1.5859 |
| 2.1849 |
2.1849 |
1.5859 |
2.4114 |
2.4114 |
1.0973 |
1.0973 |
3.2076 |
2.5128 |
2.5128 |
3.2076 |
| C3 |
1.5859 |
2.1849 |
| 2.1849 |
1.5859 |
2.4114 |
2.4114 |
2.5128 |
3.2076 |
1.0973 |
1.0973 |
3.2076 |
2.5128 |
| C4 |
1.5859 |
2.1849 |
2.1849 |
|
1.5859 |
2.4114 |
2.4114 |
3.2076 |
2.5128 |
2.5128 |
3.2076 |
1.0973 |
1.0973 |
| C5 |
1.9223 |
1.5859 |
1.5859 |
1.5859 |
| 3.0162 |
1.0939 |
2.2952 |
2.2952 |
2.2952 |
2.2952 |
2.2952 |
2.2952 |
| H6 |
1.0939 |
2.4114 |
2.4114 |
2.4114 |
3.0162 |
| 4.1102 |
2.9271 |
2.9271 |
2.9270 |
2.9271 |
2.9271 |
2.9270 |
| H7 |
3.0162 |
2.4114 |
2.4114 |
2.4114 |
1.0939 |
4.1102 |
| 2.9271 |
2.9271 |
2.9270 |
2.9271 |
2.9271 |
2.9270 |
| H8 |
2.2952 |
1.0973 |
2.5128 |
3.2076 |
2.2952 |
2.9271 |
2.9271 |
| 1.8189 |
3.6101 |
2.3389 |
3.6101 |
4.1578 |
| H9 |
2.2952 |
1.0973 |
3.2076 |
2.5128 |
2.2952 |
2.9271 |
2.9271 |
1.8189 |
| 4.1578 |
3.6101 |
2.3389 |
3.6101 |
| H10 |
2.2952 |
3.2076 |
1.0973 |
2.5128 |
2.2952 |
2.9270 |
2.9270 |
3.6101 |
4.1578 |
| 1.8189 |
3.6101 |
2.3389 |
| H11 |
2.2952 |
2.5128 |
1.0973 |
3.2076 |
2.2952 |
2.9271 |
2.9271 |
2.3389 |
3.6101 |
1.8189 |
| 4.1578 |
3.6101 |
| H12 |
2.2952 |
2.5128 |
3.2076 |
1.0973 |
2.2952 |
2.9271 |
2.9271 |
3.6101 |
2.3389 |
3.6101 |
4.1578 |
| 1.8189 |
| H13 |
2.2952 |
3.2076 |
2.5128 |
1.0973 |
2.2952 |
2.9270 |
2.9270 |
4.1578 |
3.6101 |
2.3389 |
3.6101 |
1.8189 |
|
Maximum atom distance is 4.1578Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.610 |
|
C1 |
C3 |
C5 |
74.610 |
|
C1 |
C4 |
C5 |
74.610 |
|
C2 |
C1 |
C3 |
87.079 |
|
C2 |
C1 |
C4 |
87.079 |
|
C2 |
C5 |
C3 |
87.079 |
|
C2 |
C5 |
C4 |
87.079 |
|
C3 |
C1 |
C4 |
87.079 |
|
C3 |
C5 |
C4 |
87.079 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.427 |
|
C1 |
C2 |
H9 |
116.427 |
|
C1 |
C3 |
H10 |
116.427 |
|
C1 |
C3 |
H11 |
116.427 |
|
C1 |
C4 |
H12 |
116.427 |
|
C1 |
C4 |
H13 |
116.427 |
|
C2 |
C1 |
H6 |
127.305 |
|
C2 |
C5 |
H7 |
127.305 |
|
C3 |
C1 |
H6 |
127.305 |
|
C3 |
C5 |
H7 |
127.305 |
|
C4 |
C1 |
H6 |
127.305 |
|
C4 |
C5 |
H7 |
127.305 |
|
C5 |
C2 |
H8 |
116.427 |
|
C5 |
C2 |
H9 |
116.427 |
|
C5 |
C3 |
H10 |
116.427 |
|
C5 |
C3 |
H11 |
116.427 |
|
C5 |
C4 |
H12 |
116.427 |
|
C5 |
C4 |
H13 |
116.427 |
|
H8 |
C2 |
H9 |
111.955 |
|
H10 |
C3 |
H11 |
111.955 |
|
H12 |
C4 |
H13 |
111.955 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.