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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6150 |
0.1514 |
0.0000 |
|
-0.3750 |
-0.4874 |
0.1514 |
| C2 |
-0.5582 |
0.9832 |
0.0000 |
|
0.3404 |
0.4424 |
0.9832 |
| H3 |
1.5678 |
0.6949 |
0.0000 |
|
-0.9560 |
-1.2425 |
0.6949 |
| C4 |
0.6150 |
-1.1796 |
0.7517 |
|
0.2208 |
-0.9458 |
-1.1796 |
| C5 |
0.6150 |
-1.1796 |
-0.7517 |
|
-0.9708 |
-0.0290 |
-1.1796 |
| C6 |
-1.5520 |
1.6921 |
0.0000 |
|
0.9464 |
1.2300 |
1.6921 |
| H7 |
-2.4277 |
2.3131 |
0.0000 |
|
1.4804 |
1.9241 |
2.3131 |
| H8 |
1.5346 |
-1.4522 |
1.2782 |
|
0.0772 |
-1.9956 |
-1.4522 |
| H9 |
-0.3087 |
-1.4544 |
1.2681 |
|
1.1933 |
-0.5286 |
-1.4544 |
| H10 |
1.5346 |
-1.4522 |
-1.2782 |
|
-1.9488 |
-0.4368 |
-1.4522 |
| H11 |
-0.3087 |
-1.4544 |
-1.2681 |
|
-0.8168 |
1.0179 |
-1.4544 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4381 |
1.0969 |
1.5286 |
1.5286 |
2.6588 |
3.7324 |
2.2475 |
2.2450 |
2.2475 |
2.2450 |
| C2 |
1.4381 |
| 2.1454 |
2.5728 |
2.5728 |
1.2207 |
2.2943 |
3.4561 |
2.7590 |
3.4561 |
2.7590 |
| H3 |
1.0969 |
2.1454 |
| 2.2331 |
2.2331 |
3.2752 |
4.3107 |
2.4990 |
3.1223 |
2.4990 |
3.1223 |
| C4 |
1.5286 |
2.5728 |
2.2331 |
|
1.5034 |
3.6752 |
4.6928 |
1.0941 |
1.0933 |
2.2451 |
2.2379 |
| C5 |
1.5286 |
2.5728 |
2.2331 |
1.5034 |
| 3.6752 |
4.6928 |
2.2451 |
2.2379 |
1.0941 |
1.0933 |
| C6 |
2.6588 |
1.2207 |
3.2752 |
3.6752 |
3.6752 |
|
1.0736 |
4.5877 |
3.6130 |
4.5877 |
3.6130 |
| H7 |
3.7324 |
2.2943 |
4.3107 |
4.6928 |
4.6928 |
1.0736 |
| 5.6135 |
4.5047 |
5.6135 |
4.5047 |
| H8 |
2.2475 |
3.4561 |
2.4990 |
1.0941 |
2.2451 |
4.5877 |
5.6135 |
| 1.8433 |
2.5563 |
3.1434 |
| H9 |
2.2450 |
2.7590 |
3.1223 |
1.0933 |
2.2379 |
3.6130 |
4.5047 |
1.8433 |
| 3.1434 |
2.5361 |
| H10 |
2.2475 |
3.4561 |
2.4990 |
2.2451 |
1.0941 |
4.5877 |
5.6135 |
2.5563 |
3.1434 |
| 1.8433 |
| H11 |
2.2450 |
2.7590 |
3.1223 |
2.2379 |
1.0933 |
3.6130 |
4.5047 |
3.1434 |
2.5361 |
1.8433 |
|
Maximum atom distance is 5.6135Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
179.838 |
|
C1 |
C4 |
C5 |
60.544 |
|
C1 |
C5 |
C4 |
60.544 |
|
C2 |
C1 |
C4 |
120.240 |
|
C2 |
C1 |
C5 |
120.240 |
|
C4 |
C1 |
C5 |
58.912 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H8 |
116.972 |
|
C1 |
C4 |
H9 |
116.815 |
|
C1 |
C5 |
H10 |
116.972 |
|
C1 |
C5 |
H11 |
116.815 |
|
C2 |
C1 |
H3 |
114.962 |
|
C2 |
C6 |
H7 |
179.847 |
|
H3 |
C1 |
C4 |
115.558 |
|
H3 |
C1 |
C5 |
115.558 |
|
C4 |
C5 |
H10 |
118.760 |
|
C4 |
C5 |
H11 |
118.183 |
|
C5 |
C4 |
H8 |
118.760 |
|
C5 |
C4 |
H9 |
118.183 |
|
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.