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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
QCISD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6420 |
0.0000 |
|
-0.0000 |
-0.0000 |
0.6420 |
| C2 |
-1.0854 |
-0.3203 |
0.0000 |
|
0.9972 |
-0.4285 |
-0.3203 |
| H3 |
-0.3125 |
1.6789 |
0.0000 |
|
0.2871 |
-0.1234 |
1.6789 |
| C4 |
1.2790 |
0.3314 |
0.7501 |
|
-0.8790 |
1.1941 |
0.3314 |
| C5 |
1.2790 |
0.3314 |
-0.7501 |
|
-1.4712 |
-0.1842 |
0.3314 |
| C6 |
-1.9879 |
-1.1332 |
0.0000 |
|
1.8265 |
-0.7848 |
-1.1332 |
| H7 |
-2.7813 |
-1.8413 |
0.0000 |
|
2.5554 |
-1.0980 |
-1.8413 |
| H8 |
1.7624 |
1.1490 |
1.2667 |
|
-1.1192 |
1.8596 |
1.1490 |
| H9 |
1.3304 |
-0.6218 |
1.2569 |
|
-0.7261 |
1.6801 |
-0.6218 |
| H10 |
1.7624 |
1.1490 |
-1.2667 |
|
-2.1193 |
-0.4680 |
1.1490 |
| H11 |
1.3304 |
-0.6218 |
-1.2569 |
|
-1.7185 |
-0.6297 |
-0.6218 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4506 |
1.0830 |
1.5149 |
1.5149 |
2.6652 |
3.7286 |
2.2288 |
2.2242 |
2.2288 |
2.2242 |
| C2 |
1.4506 |
| 2.1434 |
2.5647 |
2.5647 |
1.2146 |
2.2780 |
3.4458 |
2.7398 |
3.4458 |
2.7398 |
| H3 |
1.0830 |
2.1434 |
| 2.2162 |
2.2162 |
3.2734 |
4.2996 |
2.4881 |
3.0939 |
2.4881 |
3.0939 |
| C4 |
1.5149 |
2.5647 |
2.2162 |
|
1.5002 |
3.6579 |
4.6657 |
1.0813 |
1.0808 |
2.2293 |
2.2225 |
| C5 |
1.5149 |
2.5647 |
2.2162 |
1.5002 |
| 3.6579 |
4.6657 |
2.2293 |
2.2225 |
1.0813 |
1.0808 |
| C6 |
2.6652 |
1.2146 |
3.2734 |
3.6579 |
3.6579 |
|
1.0634 |
4.5692 |
3.5850 |
4.5692 |
3.5850 |
| H7 |
3.7286 |
2.2780 |
4.2996 |
4.6657 |
4.6657 |
1.0634 |
| 5.5849 |
4.4691 |
5.5849 |
4.4691 |
| H8 |
2.2288 |
3.4458 |
2.4881 |
1.0813 |
2.2293 |
4.5692 |
5.5849 |
| 1.8228 |
2.5334 |
3.1131 |
| H9 |
2.2242 |
2.7398 |
3.0939 |
1.0808 |
2.2225 |
3.5850 |
4.4691 |
1.8228 |
| 3.1131 |
2.5139 |
| H10 |
2.2288 |
3.4458 |
2.4881 |
2.2293 |
1.0813 |
4.5692 |
5.5849 |
2.5334 |
3.1131 |
| 1.8228 |
| H11 |
2.2242 |
2.7398 |
3.0939 |
2.2225 |
1.0808 |
3.5850 |
4.4691 |
3.1131 |
2.5139 |
1.8228 |
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Maximum atom distance is 5.5849Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
179.552 |
|
C1 |
C4 |
C5 |
60.321 |
|
C1 |
C5 |
C4 |
60.321 |
|
C2 |
C1 |
C4 |
119.715 |
|
C2 |
C1 |
C5 |
119.715 |
|
C4 |
C1 |
C5 |
59.357 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H8 |
117.320 |
|
C1 |
C4 |
H9 |
116.948 |
|
C1 |
C5 |
H10 |
117.320 |
|
C1 |
C5 |
H11 |
116.948 |
|
C2 |
C1 |
H3 |
114.788 |
|
C2 |
C6 |
H7 |
179.740 |
|
H3 |
C1 |
C4 |
116.103 |
|
H3 |
C1 |
C5 |
116.103 |
|
C4 |
C5 |
H10 |
118.540 |
|
C4 |
C5 |
H11 |
117.968 |
|
C5 |
C4 |
H8 |
118.540 |
|
C5 |
C4 |
H9 |
117.968 |
|
H8 |
C4 |
H9 |
114.936 |
|
H10 |
C5 |
H11 |
114.936 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.