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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 C5H6 (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 |
0.6423 |
0.0000 |
|
0.2651 |
0.0000 |
0.5850 |
| C2 |
-1.0862 |
-0.3190 |
0.0000 |
|
-1.1210 |
0.0000 |
0.1578 |
| H3 |
-0.3128 |
1.6855 |
0.0000 |
|
0.4108 |
0.0000 |
1.6643 |
| C4 |
1.2797 |
0.3300 |
0.7506 |
|
1.3017 |
0.7506 |
-0.2277 |
| C5 |
1.2797 |
0.3300 |
-0.7506 |
|
1.3017 |
-0.7506 |
-0.2277 |
| C6 |
-1.9889 |
-1.1314 |
0.0000 |
|
-2.2786 |
0.0000 |
-0.2094 |
| H7 |
-2.7873 |
-1.8419 |
0.0000 |
|
-3.2991 |
0.0000 |
-0.5270 |
| H8 |
1.7668 |
1.1506 |
1.2722 |
|
2.0842 |
1.2722 |
0.3186 |
| H9 |
1.3307 |
-0.6277 |
1.2622 |
|
0.9529 |
1.2622 |
-1.1211 |
| H10 |
1.7668 |
1.1506 |
-1.2722 |
|
2.0842 |
-1.2722 |
0.3186 |
| H11 |
1.3307 |
-0.6277 |
-1.2622 |
|
0.9529 |
-1.2622 |
-1.1211 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4505 |
1.0891 |
1.5161 |
1.5161 |
2.6649 |
3.7337 |
2.2357 |
2.2309 |
2.2357 |
2.2309 |
| C2 |
1.4505 |
| 2.1485 |
2.5655 |
2.5655 |
1.2144 |
2.2832 |
3.4522 |
2.7441 |
3.4522 |
2.7441 |
| H3 |
1.0891 |
2.1485 |
| 2.2219 |
2.2219 |
3.2778 |
4.3087 |
2.4959 |
3.1057 |
2.4959 |
3.1057 |
| C4 |
1.5161 |
2.5655 |
2.2219 |
|
1.5012 |
3.6582 |
4.6713 |
1.0876 |
1.0870 |
2.2366 |
2.2296 |
| C5 |
1.5161 |
2.5655 |
2.2219 |
1.5012 |
| 3.6582 |
4.6713 |
2.2366 |
2.2296 |
1.0876 |
1.0870 |
| C6 |
2.6649 |
1.2144 |
3.2778 |
3.6582 |
3.6582 |
|
1.0688 |
4.5751 |
3.5870 |
4.5751 |
3.5870 |
| H7 |
3.7337 |
2.2832 |
4.3087 |
4.6713 |
4.6713 |
1.0688 |
| 5.5958 |
4.4750 |
5.5958 |
4.4750 |
| H8 |
2.2357 |
3.4522 |
2.4959 |
1.0876 |
2.2366 |
4.5751 |
5.5958 |
| 1.8310 |
2.5444 |
3.1266 |
| H9 |
2.2309 |
2.7441 |
3.1057 |
1.0870 |
2.2296 |
3.5870 |
4.4750 |
1.8310 |
| 3.1266 |
2.5244 |
| H10 |
2.2357 |
3.4522 |
2.4959 |
2.2366 |
1.0876 |
4.5751 |
5.5958 |
2.5444 |
3.1266 |
| 1.8310 |
| H11 |
2.2309 |
2.7441 |
3.1057 |
2.2296 |
1.0870 |
3.5870 |
4.4750 |
3.1266 |
2.5244 |
1.8310 |
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Maximum atom distance is 5.5958Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
179.526 |
|
C1 |
C4 |
C5 |
60.324 |
|
C1 |
C5 |
C4 |
60.324 |
|
C2 |
C1 |
C4 |
119.706 |
|
C2 |
C1 |
C5 |
119.706 |
|
C4 |
C1 |
C5 |
59.353 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H8 |
117.392 |
|
C1 |
C4 |
H9 |
117.011 |
|
C1 |
C5 |
H10 |
117.392 |
|
C1 |
C5 |
H11 |
117.011 |
|
C2 |
C1 |
H3 |
114.816 |
|
C2 |
C6 |
H7 |
179.684 |
|
H3 |
C1 |
C4 |
116.090 |
|
H3 |
C1 |
C5 |
116.090 |
|
C4 |
C5 |
H10 |
118.660 |
|
C4 |
C5 |
H11 |
118.076 |
|
C5 |
C4 |
H8 |
118.660 |
|
C5 |
C4 |
H9 |
118.076 |
|
H8 |
C4 |
H9 |
114.712 |
|
H10 |
C5 |
H11 |
114.712 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.