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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
HSEh1PBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6161 |
0.1475 |
0.0000 |
|
-0.2587 |
0.0000 |
0.5783 |
| C2 |
-0.5623 |
0.9726 |
0.0000 |
|
1.1137 |
0.0000 |
0.1473 |
| H3 |
1.5505 |
0.7034 |
0.0000 |
|
-0.3878 |
0.0000 |
1.6579 |
| C4 |
0.6161 |
-1.1660 |
0.7476 |
|
-1.2998 |
0.7476 |
-0.2226 |
| C5 |
0.6161 |
-1.1660 |
-0.7476 |
|
-1.2998 |
-0.7476 |
-0.2226 |
| C6 |
-1.5508 |
1.6734 |
0.0000 |
|
2.2719 |
0.0000 |
-0.2089 |
| H7 |
-2.4209 |
2.2909 |
0.0000 |
|
3.2919 |
0.0000 |
-0.5221 |
| H8 |
1.5294 |
-1.4394 |
1.2673 |
|
-2.0734 |
1.2673 |
0.3346 |
| H9 |
-0.2996 |
-1.4423 |
1.2602 |
|
-0.9605 |
1.2602 |
-1.1168 |
| H10 |
1.5294 |
-1.4394 |
-1.2673 |
|
-2.0734 |
-1.2673 |
0.3346 |
| H11 |
-0.2996 |
-1.4423 |
-1.2602 |
|
-0.9605 |
-1.2602 |
-1.1168 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4385 |
1.0873 |
1.5113 |
1.5113 |
2.6502 |
3.7172 |
2.2268 |
2.2258 |
2.2268 |
2.2258 |
| C2 |
1.4385 |
| 2.1299 |
2.5536 |
2.5536 |
1.2117 |
2.2787 |
3.4350 |
2.7366 |
3.4350 |
2.7366 |
| H3 |
1.0873 |
2.1299 |
| 2.2196 |
2.2196 |
3.2495 |
4.2770 |
2.4897 |
3.1009 |
2.4897 |
3.1009 |
| C4 |
1.5113 |
2.5536 |
2.2196 |
|
1.4952 |
3.6491 |
4.6618 |
1.0858 |
1.0852 |
2.2291 |
2.2240 |
| C5 |
1.5113 |
2.5536 |
2.2196 |
1.4952 |
| 3.6491 |
4.6618 |
2.2291 |
2.2240 |
1.0858 |
1.0852 |
| C6 |
2.6502 |
1.2117 |
3.2495 |
3.6491 |
3.6491 |
|
1.0670 |
4.5589 |
3.5862 |
4.5589 |
3.5862 |
| H7 |
3.7172 |
2.2787 |
4.2770 |
4.6618 |
4.6618 |
1.0670 |
| 5.5792 |
4.4750 |
5.5792 |
4.4750 |
| H8 |
2.2268 |
3.4350 |
2.4897 |
1.0858 |
2.2291 |
4.5589 |
5.5792 |
| 1.8290 |
2.5346 |
3.1199 |
| H9 |
2.2258 |
2.7366 |
3.1009 |
1.0852 |
2.2240 |
3.5862 |
4.4750 |
1.8290 |
| 3.1199 |
2.5205 |
| H10 |
2.2268 |
3.4350 |
2.4897 |
2.2291 |
1.0858 |
4.5589 |
5.5792 |
2.5346 |
3.1199 |
| 1.8290 |
| H11 |
2.2258 |
2.7366 |
3.1009 |
2.2240 |
1.0852 |
3.5862 |
4.4750 |
3.1199 |
2.5205 |
1.8290 |
|
Maximum atom distance is 5.5792Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
179.666 |
|
C1 |
C4 |
C5 |
60.352 |
|
C1 |
C5 |
C4 |
60.352 |
|
C2 |
C1 |
C4 |
119.899 |
|
C2 |
C1 |
C5 |
119.899 |
|
C4 |
C1 |
C5 |
59.296 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H8 |
117.107 |
|
C1 |
C4 |
H9 |
117.065 |
|
C1 |
C5 |
H10 |
117.107 |
|
C1 |
C5 |
H11 |
117.065 |
|
C2 |
C1 |
H3 |
114.250 |
|
C2 |
C6 |
H7 |
179.967 |
|
H3 |
C1 |
C4 |
116.383 |
|
H3 |
C1 |
C5 |
116.383 |
|
C4 |
C5 |
H10 |
118.596 |
|
C4 |
C5 |
H11 |
118.191 |
|
C5 |
C4 |
H8 |
118.596 |
|
C5 |
C4 |
H9 |
118.191 |
|
H8 |
C4 |
H9 |
114.801 |
|
H10 |
C5 |
H11 |
114.801 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.