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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 C5H8 (Ethenylcyclopropane)
1A' CS
1910171554
InChI=1S/C5H8/c1-2-5-3-4-5/h2,5H,1,3-4H2 INChIKey=YIWFBNMYFYINAD-UHFFFAOYSA-N
mPW1PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3903 |
0.2856 |
0.0000 |
|
0.0475 |
-0.3874 |
0.2856 |
| C2 |
0.2522 |
-1.0369 |
0.0000 |
|
-0.0307 |
0.2503 |
-1.0369 |
| C3 |
-0.3859 |
-2.2024 |
0.0000 |
|
0.0470 |
-0.3830 |
-2.2024 |
| C4 |
0.2522 |
1.4313 |
0.7468 |
|
0.7106 |
0.3412 |
1.4313 |
| C5 |
0.2522 |
1.4313 |
-0.7468 |
|
-0.7720 |
0.1595 |
1.4313 |
| H6 |
-1.4752 |
0.2661 |
0.0000 |
|
0.1795 |
-1.4643 |
0.2661 |
| H7 |
1.3418 |
-1.0268 |
0.0000 |
|
-0.1633 |
1.3319 |
-1.0268 |
| H8 |
0.1501 |
-3.1438 |
0.0000 |
|
-0.0183 |
0.1489 |
-3.1438 |
| H9 |
-1.4699 |
-2.2574 |
0.0000 |
|
0.1788 |
-1.4589 |
-2.2574 |
| H10 |
-0.4012 |
2.1221 |
1.2654 |
|
1.3048 |
-0.2443 |
2.1221 |
| H11 |
1.1867 |
1.2319 |
1.2579 |
|
1.1041 |
1.3310 |
1.2319 |
| H12 |
-0.4012 |
2.1221 |
-1.2654 |
|
-1.2071 |
-0.5522 |
2.1221 |
| H13 |
1.1867 |
1.2319 |
-1.2579 |
|
-1.3929 |
1.0249 |
1.2319 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4703 |
2.4880 |
1.5111 |
1.5111 |
1.0851 |
2.1733 |
3.4717 |
2.7627 |
2.2303 |
2.2282 |
2.2303 |
2.2282 |
| C2 |
1.4703 |
|
1.3288 |
2.5787 |
2.5787 |
2.1638 |
1.0897 |
2.1094 |
2.1107 |
3.4652 |
2.7573 |
3.4652 |
2.7573 |
| C3 |
2.4880 |
1.3288 |
| 3.7642 |
3.7642 |
2.6982 |
2.0898 |
1.0833 |
1.0853 |
4.5059 |
3.9812 |
4.5059 |
3.9812 |
| C4 |
1.5111 |
2.5787 |
3.7642 |
|
1.4937 |
2.2135 |
2.7906 |
4.6368 |
4.1388 |
1.0831 |
1.0837 |
2.2256 |
2.2208 |
| C5 |
1.5111 |
2.5787 |
3.7642 |
1.4937 |
| 2.2135 |
2.7906 |
4.6368 |
4.1388 |
2.2256 |
2.2208 |
1.0831 |
1.0837 |
| H6 |
1.0851 |
2.1638 |
2.6982 |
2.2135 |
2.2135 |
| 3.0996 |
3.7774 |
2.5235 |
2.4899 |
3.0986 |
2.4899 |
3.0986 |
| H7 |
2.1733 |
1.0897 |
2.0898 |
2.7906 |
2.7906 |
3.0996 |
| 2.4294 |
3.0692 |
3.8152 |
2.5900 |
3.8152 |
2.5900 |
| H8 |
3.4717 |
2.1094 |
1.0833 |
4.6368 |
4.6368 |
3.7774 |
2.4294 |
| 1.8466 |
5.4438 |
4.6694 |
5.4438 |
4.6694 |
| H9 |
2.7627 |
2.1107 |
1.0853 |
4.1388 |
4.1388 |
2.5235 |
3.0692 |
1.8466 |
| 4.6822 |
4.5623 |
4.6822 |
4.5623 |
| H10 |
2.2303 |
3.4652 |
4.5059 |
1.0831 |
2.2256 |
2.4899 |
3.8152 |
5.4438 |
4.6822 |
| 1.8205 |
2.5307 |
3.1114 |
| H11 |
2.2282 |
2.7573 |
3.9812 |
1.0837 |
2.2208 |
3.0986 |
2.5900 |
4.6694 |
4.5623 |
1.8205 |
| 3.1114 |
2.5158 |
| H12 |
2.2303 |
3.4652 |
4.5059 |
2.2256 |
1.0831 |
2.4899 |
3.8152 |
5.4438 |
4.6822 |
2.5307 |
3.1114 |
| 1.8205 |
| H13 |
2.2282 |
2.7573 |
3.9812 |
2.2208 |
1.0837 |
3.0986 |
2.5900 |
4.6694 |
4.5623 |
3.1114 |
2.5158 |
1.8205 |
|
Maximum atom distance is 5.4438Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.387 |
|
C1 |
C4 |
C5 |
60.380 |
|
C1 |
C5 |
C4 |
60.380 |
|
C2 |
C1 |
C4 |
119.746 |
|
C2 |
C1 |
C5 |
119.746 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.387 |
|
C1 |
C4 |
H10 |
117.625 |
|
C1 |
C4 |
H11 |
117.403 |
|
C1 |
C5 |
H12 |
117.625 |
|
C1 |
C5 |
H13 |
117.403 |
|
C2 |
C1 |
H6 |
114.883 |
|
C2 |
C3 |
H8 |
121.646 |
|
C2 |
C3 |
H9 |
121.603 |
|
C3 |
C2 |
H7 |
119.227 |
|
C4 |
C1 |
H6 |
116.027 |
|
C4 |
C5 |
H12 |
118.605 |
|
C4 |
C5 |
H13 |
118.138 |
|
C5 |
C1 |
H6 |
116.027 |
|
C5 |
C4 |
H10 |
118.605 |
|
C5 |
C4 |
H11 |
118.138 |
|
H8 |
C3 |
H9 |
116.751 |
|
H10 |
C4 |
H11 |
114.323 |
|
H12 |
C5 |
H13 |
114.323 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.