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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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Geometry for (Cyclopropylacetylene)
1A' C1
1910171554
InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2 INChIKey=NPTDXPDGUHAFKC-UHFFFAOYSA-N
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6137 |
0.1528 |
0.0000 |
|
-0.3739 |
-0.4867 |
0.1528 |
| C2 |
-0.5572 |
0.9788 |
0.0000 |
|
0.3395 |
0.4419 |
0.9788 |
| H3 |
1.5594 |
0.6981 |
0.0000 |
|
-0.9501 |
-1.2365 |
0.6981 |
| C4 |
0.6137 |
-1.1731 |
0.7500 |
|
0.2208 |
-0.9436 |
-1.1731 |
| C5 |
0.6137 |
-1.1731 |
-0.7500 |
|
-0.9686 |
-0.0297 |
-1.1731 |
| C6 |
-1.5478 |
1.6786 |
0.0000 |
|
0.9430 |
1.2273 |
1.6786 |
| H7 |
-2.4211 |
2.2956 |
0.0000 |
|
1.4751 |
1.9198 |
2.2956 |
| H8 |
1.5299 |
-1.4446 |
1.2722 |
|
0.0767 |
-1.9883 |
-1.4446 |
| H9 |
-0.3074 |
-1.4446 |
1.2618 |
|
1.1879 |
-0.5250 |
-1.4446 |
| H10 |
1.5299 |
-1.4446 |
-1.2722 |
|
-1.9410 |
-0.4380 |
-1.4446 |
| H11 |
-0.3074 |
-1.4446 |
-1.2618 |
|
-0.8133 |
1.0126 |
-1.4446 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4330 |
1.0916 |
1.5233 |
1.5233 |
2.6458 |
3.7150 |
2.2382 |
2.2344 |
2.2382 |
2.2344 |
| C2 |
1.4330 |
| 2.1352 |
2.5620 |
2.5620 |
1.2128 |
2.2821 |
3.4420 |
2.7436 |
3.4420 |
2.7436 |
| H3 |
1.0916 |
2.1352 |
| 2.2267 |
2.2267 |
3.2582 |
4.2891 |
2.4921 |
3.1094 |
2.4921 |
3.1094 |
| C4 |
1.5233 |
2.5620 |
2.2267 |
|
1.5000 |
3.6560 |
4.6694 |
1.0890 |
1.0882 |
2.2366 |
2.2292 |
| C5 |
1.5233 |
2.5620 |
2.2267 |
1.5000 |
| 3.6560 |
4.6694 |
2.2366 |
2.2292 |
1.0890 |
1.0882 |
| C6 |
2.6458 |
1.2128 |
3.2582 |
3.6560 |
3.6560 |
|
1.0692 |
4.5656 |
3.5895 |
4.5656 |
3.5895 |
| H7 |
3.7150 |
2.2821 |
4.2891 |
4.6694 |
4.6694 |
1.0692 |
| 5.5873 |
4.4775 |
5.5873 |
4.4775 |
| H8 |
2.2382 |
3.4420 |
2.4921 |
1.0890 |
2.2366 |
4.5656 |
5.5873 |
| 1.8374 |
2.5445 |
3.1300 |
| H9 |
2.2344 |
2.7436 |
3.1094 |
1.0882 |
2.2292 |
3.5895 |
4.4775 |
1.8374 |
| 3.1300 |
2.5236 |
| H10 |
2.2382 |
3.4420 |
2.4921 |
2.2366 |
1.0890 |
4.5656 |
5.5873 |
2.5445 |
3.1300 |
| 1.8374 |
| H11 |
2.2344 |
2.7436 |
3.1094 |
2.2292 |
1.0882 |
3.5895 |
4.4775 |
3.1300 |
2.5236 |
1.8374 |
|
Maximum atom distance is 5.5873Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
179.962 |
|
C1 |
C4 |
C5 |
60.505 |
|
C1 |
C5 |
C4 |
60.505 |
|
C2 |
C1 |
C4 |
120.114 |
|
C2 |
C1 |
C5 |
120.114 |
|
C4 |
C1 |
C5 |
58.989 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H8 |
116.946 |
|
C1 |
C4 |
H9 |
116.663 |
|
C1 |
C5 |
H10 |
116.946 |
|
C1 |
C5 |
H11 |
116.663 |
|
C2 |
C1 |
H3 |
114.832 |
|
C2 |
C6 |
H7 |
179.995 |
|
H3 |
C1 |
C4 |
115.771 |
|
H3 |
C1 |
C5 |
115.771 |
|
C4 |
C5 |
H10 |
118.658 |
|
C4 |
C5 |
H11 |
118.057 |
|
C5 |
C4 |
H8 |
118.658 |
|
C5 |
C4 |
H9 |
118.057 |
|
H8 |
C4 |
H9 |
115.111 |
|
H10 |
C5 |
H11 |
115.111 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.