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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 (Cyclopropylacetylene)
1A' C1
1910171554
InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2 INChIKey=NPTDXPDGUHAFKC-UHFFFAOYSA-N
PBE1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6151 |
0.1506 |
0.0000 |
|
-0.2564 |
0.0000 |
0.5790 |
| C2 |
-0.5608 |
0.9750 |
0.0000 |
|
1.1146 |
0.0000 |
0.1514 |
| H3 |
1.5556 |
0.6978 |
0.0000 |
|
-0.3974 |
0.0000 |
1.6580 |
| C4 |
0.6151 |
-1.1665 |
0.7465 |
|
-1.2993 |
0.7465 |
-0.2253 |
| C5 |
0.6151 |
-1.1665 |
-0.7465 |
|
-1.2993 |
-0.7465 |
-0.2253 |
| C6 |
-1.5490 |
1.6704 |
0.0000 |
|
2.2687 |
0.0000 |
-0.2065 |
| H7 |
-2.4223 |
2.2830 |
0.0000 |
|
3.2872 |
0.0000 |
-0.5239 |
| H8 |
1.5282 |
-1.4390 |
1.2675 |
|
-2.0728 |
1.2675 |
0.3313 |
| H9 |
-0.3015 |
-1.4406 |
1.2589 |
|
-0.9566 |
1.2589 |
-1.1185 |
| H10 |
1.5282 |
-1.4390 |
-1.2675 |
|
-2.0728 |
-1.2675 |
0.3313 |
| H11 |
-0.3015 |
-1.4406 |
-1.2589 |
|
-0.9566 |
-1.2589 |
-1.1185 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4361 |
1.0881 |
1.5139 |
1.5139 |
2.6444 |
3.7112 |
2.2287 |
2.2264 |
2.2287 |
2.2264 |
| C2 |
1.4361 |
| 2.1344 |
2.5546 |
2.5546 |
1.2083 |
2.2751 |
3.4348 |
2.7363 |
3.4348 |
2.7363 |
| H3 |
1.0881 |
2.1344 |
| 2.2175 |
2.2175 |
3.2533 |
4.2821 |
2.4846 |
3.0994 |
2.4846 |
3.0994 |
| C4 |
1.5139 |
2.5546 |
2.2175 |
|
1.4930 |
3.6453 |
4.6564 |
1.0860 |
1.0853 |
2.2280 |
2.2219 |
| C5 |
1.5139 |
2.5546 |
2.2175 |
1.4930 |
| 3.6453 |
4.6564 |
2.2280 |
2.2219 |
1.0860 |
1.0853 |
| C6 |
2.6444 |
1.2083 |
3.2533 |
3.6453 |
3.6453 |
|
1.0668 |
4.5545 |
3.5804 |
4.5545 |
3.5804 |
| H7 |
3.7112 |
2.2751 |
4.2821 |
4.6564 |
4.6564 |
1.0668 |
| 5.5737 |
4.4663 |
5.5737 |
4.4663 |
| H8 |
2.2287 |
3.4348 |
2.4846 |
1.0860 |
2.2280 |
4.5545 |
5.5737 |
| 1.8297 |
2.5350 |
3.1194 |
| H9 |
2.2264 |
2.7363 |
3.0994 |
1.0853 |
2.2219 |
3.5804 |
4.4663 |
1.8297 |
| 3.1194 |
2.5178 |
| H10 |
2.2287 |
3.4348 |
2.4846 |
2.2280 |
1.0860 |
4.5545 |
5.5737 |
2.5350 |
3.1194 |
| 1.8297 |
| H11 |
2.2264 |
2.7363 |
3.0994 |
2.2219 |
1.0853 |
3.5804 |
4.4663 |
3.1194 |
2.5178 |
1.8297 |
|
Maximum atom distance is 5.5737Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
179.904 |
|
C1 |
C4 |
C5 |
60.455 |
|
C1 |
C5 |
C4 |
60.455 |
|
C2 |
C1 |
C4 |
119.964 |
|
C2 |
C1 |
C5 |
119.964 |
|
C4 |
C1 |
C5 |
59.089 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H8 |
117.058 |
|
C1 |
C4 |
H9 |
116.906 |
|
C1 |
C5 |
H10 |
117.058 |
|
C1 |
C5 |
H11 |
116.906 |
|
C2 |
C1 |
H3 |
114.770 |
|
C2 |
C6 |
H7 |
179.918 |
|
H3 |
C1 |
C4 |
115.946 |
|
H3 |
C1 |
C5 |
115.946 |
|
C4 |
C5 |
H10 |
118.667 |
|
C4 |
C5 |
H11 |
118.172 |
|
C5 |
C4 |
H8 |
118.667 |
|
C5 |
C4 |
H9 |
118.172 |
|
H8 |
C4 |
H9 |
114.849 |
|
H10 |
C5 |
H11 |
114.849 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.