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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
HF/TZVP
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9347 |
|
0.0000 |
0.0000 |
0.9347 |
| C2 |
0.0000 |
1.2315 |
0.0000 |
|
0.8770 |
0.8646 |
0.0000 |
| C3 |
1.0665 |
-0.6158 |
0.0000 |
|
-1.1873 |
0.3271 |
0.0000 |
| C4 |
-1.0665 |
-0.6158 |
0.0000 |
|
0.3103 |
-1.1918 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9347 |
|
0.0000 |
0.0000 |
-0.9347 |
| H6 |
0.0000 |
0.0000 |
2.0161 |
|
0.0000 |
0.0000 |
2.0161 |
| H7 |
0.0000 |
0.0000 |
-2.0161 |
|
0.0000 |
0.0000 |
-2.0161 |
| H8 |
0.8941 |
1.8438 |
0.0000 |
|
0.6852 |
1.9312 |
0.0000 |
| H9 |
-0.8941 |
1.8438 |
0.0000 |
|
1.9407 |
0.6578 |
0.0000 |
| H10 |
1.1497 |
-1.6962 |
0.0000 |
|
-2.0151 |
-0.3722 |
0.0000 |
| H11 |
2.0438 |
-0.1476 |
0.0000 |
|
-1.5400 |
1.3518 |
0.0000 |
| H12 |
-2.0438 |
-0.1476 |
0.0000 |
|
1.3298 |
-1.5590 |
0.0000 |
| H13 |
-1.1497 |
-1.6962 |
0.0000 |
|
-0.4006 |
-2.0096 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5461 |
1.5461 |
1.5461 |
1.8695 |
1.0813 |
2.9508 |
2.2523 |
2.2523 |
2.2523 |
2.2523 |
2.2523 |
2.2523 |
| C2 |
1.5461 |
| 2.1331 |
2.1331 |
1.5461 |
2.3624 |
2.3624 |
1.0836 |
1.0836 |
3.1454 |
2.4656 |
2.4656 |
3.1454 |
| C3 |
1.5461 |
2.1331 |
| 2.1331 |
1.5461 |
2.3624 |
2.3624 |
2.4656 |
3.1454 |
1.0836 |
1.0836 |
3.1454 |
2.4656 |
| C4 |
1.5461 |
2.1331 |
2.1331 |
|
1.5461 |
2.3624 |
2.3624 |
3.1454 |
2.4656 |
2.4656 |
3.1454 |
1.0836 |
1.0836 |
| C5 |
1.8695 |
1.5461 |
1.5461 |
1.5461 |
| 2.9508 |
1.0813 |
2.2523 |
2.2523 |
2.2523 |
2.2523 |
2.2523 |
2.2523 |
| H6 |
1.0813 |
2.3624 |
2.3624 |
2.3624 |
2.9508 |
| 4.0321 |
2.8746 |
2.8746 |
2.8746 |
2.8746 |
2.8746 |
2.8746 |
| H7 |
2.9508 |
2.3624 |
2.3624 |
2.3624 |
1.0813 |
4.0321 |
| 2.8746 |
2.8746 |
2.8746 |
2.8746 |
2.8746 |
2.8746 |
| H8 |
2.2523 |
1.0836 |
2.4656 |
3.1454 |
2.2523 |
2.8746 |
2.8746 |
| 1.7882 |
3.5492 |
2.2994 |
3.5492 |
4.0876 |
| H9 |
2.2523 |
1.0836 |
3.1454 |
2.4656 |
2.2523 |
2.8746 |
2.8746 |
1.7882 |
| 4.0876 |
3.5492 |
2.2994 |
3.5492 |
| H10 |
2.2523 |
3.1454 |
1.0836 |
2.4656 |
2.2523 |
2.8746 |
2.8746 |
3.5492 |
4.0876 |
| 1.7882 |
3.5492 |
2.2994 |
| H11 |
2.2523 |
2.4656 |
1.0836 |
3.1454 |
2.2523 |
2.8746 |
2.8746 |
2.2994 |
3.5492 |
1.7882 |
| 4.0876 |
3.5492 |
| H12 |
2.2523 |
2.4656 |
3.1454 |
1.0836 |
2.2523 |
2.8746 |
2.8746 |
3.5492 |
2.2994 |
3.5492 |
4.0876 |
| 1.7882 |
| H13 |
2.2523 |
3.1454 |
2.4656 |
1.0836 |
2.2523 |
2.8746 |
2.8746 |
4.0876 |
3.5492 |
2.2994 |
3.5492 |
1.7882 |
|
Maximum atom distance is 4.0876Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.399 |
|
C1 |
C3 |
C5 |
74.399 |
|
C1 |
C4 |
C5 |
74.399 |
|
C2 |
C1 |
C3 |
87.232 |
|
C2 |
C1 |
C4 |
87.232 |
|
C2 |
C5 |
C3 |
87.232 |
|
C2 |
C5 |
C4 |
87.232 |
|
C3 |
C1 |
C4 |
87.232 |
|
C3 |
C5 |
C4 |
87.232 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.747 |
|
C1 |
C2 |
H9 |
116.747 |
|
C1 |
C3 |
H10 |
116.747 |
|
C1 |
C3 |
H11 |
116.747 |
|
C1 |
C4 |
H12 |
116.747 |
|
C1 |
C4 |
H13 |
116.747 |
|
C2 |
C1 |
H6 |
127.199 |
|
C2 |
C5 |
H7 |
127.199 |
|
C3 |
C1 |
H6 |
127.199 |
|
C3 |
C5 |
H7 |
127.199 |
|
C4 |
C1 |
H6 |
127.199 |
|
C4 |
C5 |
H7 |
127.199 |
|
C5 |
C2 |
H8 |
116.747 |
|
C5 |
C2 |
H9 |
116.747 |
|
C5 |
C3 |
H10 |
116.747 |
|
C5 |
C3 |
H11 |
116.747 |
|
C5 |
C4 |
H12 |
116.747 |
|
C5 |
C4 |
H13 |
116.747 |
|
H8 |
C2 |
H9 |
111.193 |
|
H10 |
C3 |
H11 |
111.193 |
|
H12 |
C4 |
H13 |
111.193 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.