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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
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3946 |
0.2876 |
0.0000 |
|
0.0478 |
-0.3917 |
0.2876 |
| C2 |
0.2638 |
-1.0803 |
0.0000 |
|
-0.0319 |
0.2618 |
-1.0803 |
| C3 |
-0.4122 |
-2.2514 |
0.0000 |
|
0.0499 |
-0.4092 |
-2.2514 |
| C4 |
0.2638 |
1.4729 |
0.7688 |
|
0.7312 |
0.3549 |
1.4729 |
| C5 |
0.2638 |
1.4729 |
-0.7688 |
|
-0.7951 |
0.1688 |
1.4729 |
| H6 |
-1.5006 |
0.2695 |
0.0000 |
|
0.1816 |
-1.4896 |
0.2695 |
| H7 |
1.3725 |
-1.0786 |
0.0000 |
|
-0.1661 |
1.3624 |
-1.0786 |
| H8 |
0.1105 |
-3.2234 |
0.0000 |
|
-0.0134 |
0.1097 |
-3.2234 |
| H9 |
-1.5157 |
-2.2876 |
0.0000 |
|
0.1834 |
-1.5046 |
-2.2876 |
| H10 |
-0.4064 |
2.1750 |
1.2935 |
|
1.3331 |
-0.2469 |
2.1750 |
| H11 |
1.2197 |
1.2798 |
1.2846 |
|
1.1276 |
1.3662 |
1.2798 |
| H12 |
-0.4064 |
2.1750 |
-1.2935 |
|
-1.2348 |
-0.5599 |
2.1750 |
| H13 |
1.2197 |
1.2798 |
-1.2846 |
|
-1.4228 |
1.0553 |
1.2798 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5181 |
2.5391 |
1.5587 |
1.5587 |
1.1061 |
2.2337 |
3.5472 |
2.8086 |
2.2881 |
2.2893 |
2.2881 |
2.2893 |
| C2 |
1.5181 |
|
1.3522 |
2.6665 |
2.6665 |
2.2215 |
1.1087 |
2.1486 |
2.1504 |
3.5664 |
2.8520 |
3.5664 |
2.8520 |
| C3 |
2.5391 |
1.3522 |
| 3.8625 |
3.8625 |
2.7459 |
2.1356 |
1.1036 |
1.1041 |
4.6116 |
4.0967 |
4.6116 |
4.0967 |
| C4 |
1.5587 |
2.6665 |
3.8625 |
|
1.5376 |
2.2699 |
2.8863 |
4.7613 |
4.2307 |
1.1033 |
1.1033 |
2.2793 |
2.2733 |
| C5 |
1.5587 |
2.6665 |
3.8625 |
1.5376 |
| 2.2699 |
2.8863 |
4.7613 |
4.2307 |
2.2793 |
2.2733 |
1.1033 |
1.1033 |
| H6 |
1.1061 |
2.2215 |
2.7459 |
2.2699 |
2.2699 |
| 3.1737 |
3.8466 |
2.5572 |
2.5498 |
3.1735 |
2.5498 |
3.1735 |
| H7 |
2.2337 |
1.1087 |
2.1356 |
2.8863 |
2.8863 |
3.1737 |
| 2.4885 |
3.1310 |
3.9273 |
2.6899 |
3.9273 |
2.6899 |
| H8 |
3.5472 |
2.1486 |
1.1036 |
4.7613 |
4.7613 |
3.8466 |
2.4885 |
| 1.8762 |
5.5752 |
4.8124 |
5.5752 |
4.8124 |
| H9 |
2.8086 |
2.1504 |
1.1041 |
4.2307 |
4.2307 |
2.5572 |
3.1310 |
1.8762 |
| 4.7769 |
4.6753 |
4.7769 |
4.6753 |
| H10 |
2.2881 |
3.5664 |
4.6116 |
1.1033 |
2.2793 |
2.5498 |
3.9273 |
5.5752 |
4.7769 |
| 1.8563 |
2.5869 |
3.1768 |
| H11 |
2.2893 |
2.8520 |
4.0967 |
1.1033 |
2.2733 |
3.1735 |
2.6899 |
4.8124 |
4.6753 |
1.8563 |
| 3.1768 |
2.5692 |
| H12 |
2.2881 |
3.5664 |
4.6116 |
2.2793 |
1.1033 |
2.5498 |
3.9273 |
5.5752 |
4.7769 |
2.5869 |
3.1768 |
| 1.8563 |
| H13 |
2.2893 |
2.8520 |
4.0967 |
2.2733 |
1.1033 |
3.1735 |
2.6899 |
4.8124 |
4.6753 |
3.1768 |
2.5692 |
1.8563 |
|
Maximum atom distance is 5.5752Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.303 |
|
C1 |
C4 |
C5 |
60.446 |
|
C1 |
C5 |
C4 |
60.446 |
|
C2 |
C1 |
C4 |
120.132 |
|
C2 |
C1 |
C5 |
120.132 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.616 |
|
C1 |
C4 |
H10 |
117.509 |
|
C1 |
C4 |
H11 |
117.611 |
|
C1 |
C5 |
H12 |
117.509 |
|
C1 |
C5 |
H13 |
117.611 |
|
C2 |
C1 |
H6 |
114.766 |
|
C2 |
C3 |
H8 |
121.736 |
|
C2 |
C3 |
H9 |
121.871 |
|
C3 |
C2 |
H7 |
120.082 |
|
C4 |
C1 |
H6 |
115.772 |
|
C4 |
C5 |
H12 |
118.394 |
|
C4 |
C5 |
H13 |
117.873 |
|
C5 |
C1 |
H6 |
115.772 |
|
C5 |
C4 |
H10 |
118.394 |
|
C5 |
C4 |
H11 |
117.873 |
|
H8 |
C3 |
H9 |
116.392 |
|
H10 |
C4 |
H11 |
114.543 |
|
H12 |
C5 |
H13 |
114.543 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.