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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 (Methylenecyclopropane)
1A1 C2V
1910171554
InChI=1S/C4H6/c1-4-2-3-4/h1-3H2 INChIKey=XSGHLZBESSREDT-UHFFFAOYSA-N
B1B95/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.6344 |
|
1.6344 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.3163 |
|
0.3163 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9259 |
2.2006 |
|
2.2006 |
0.9259 |
0.0000 |
| H4 |
0.0000 |
-0.9259 |
2.2006 |
|
2.2006 |
-0.9259 |
0.0000 |
| C5 |
0.0000 |
0.7633 |
-0.9306 |
|
-0.9306 |
0.7633 |
0.0000 |
| C6 |
0.0000 |
-0.7633 |
-0.9306 |
|
-0.9306 |
-0.7633 |
0.0000 |
| H7 |
0.9110 |
1.2713 |
-1.2345 |
|
-1.2345 |
1.2713 |
0.9110 |
| H8 |
-0.9110 |
1.2713 |
-1.2345 |
|
-1.2345 |
1.2713 |
-0.9110 |
| H9 |
-0.9110 |
-1.2713 |
-1.2345 |
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-1.2345 |
-1.2713 |
-0.9110 |
| H10 |
0.9110 |
-1.2713 |
-1.2345 |
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-1.2345 |
-1.2713 |
0.9110 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3182 |
1.0853 |
1.0853 |
2.6762 |
2.6762 |
3.2676 |
3.2676 |
3.2676 |
3.2676 |
| C2 |
1.3182 |
| 2.0995 |
2.0995 |
1.4619 |
1.4619 |
2.2025 |
2.2025 |
2.2025 |
2.2025 |
| H3 |
1.0853 |
2.0995 |
| 1.8518 |
3.1354 |
3.5578 |
3.5706 |
3.5706 |
4.1783 |
4.1783 |
| H4 |
1.0853 |
2.0995 |
1.8518 |
| 3.5578 |
3.1354 |
4.1783 |
4.1783 |
3.5706 |
3.5706 |
| C5 |
2.6762 |
1.4619 |
3.1354 |
3.5578 |
|
1.5265 |
1.0864 |
1.0864 |
2.2498 |
2.2498 |
| C6 |
2.6762 |
1.4619 |
3.5578 |
3.1354 |
1.5265 |
| 2.2498 |
2.2498 |
1.0864 |
1.0864 |
| H7 |
3.2676 |
2.2025 |
3.5706 |
4.1783 |
1.0864 |
2.2498 |
| 1.8219 |
3.1279 |
2.5426 |
| H8 |
3.2676 |
2.2025 |
3.5706 |
4.1783 |
1.0864 |
2.2498 |
1.8219 |
| 2.5426 |
3.1279 |
| H9 |
3.2676 |
2.2025 |
4.1783 |
3.5706 |
2.2498 |
1.0864 |
3.1279 |
2.5426 |
| 1.8219 |
| H10 |
3.2676 |
2.2025 |
4.1783 |
3.5706 |
2.2498 |
1.0864 |
2.5426 |
3.1279 |
1.8219 |
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Maximum atom distance is 4.1783Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
148.528 |
|
C1 |
C2 |
C6 |
148.528 |
|
C2 |
C5 |
C6 |
58.528 |
|
C2 |
C6 |
C5 |
58.528 |
|
C5 |
C2 |
C6 |
62.944 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.445 |
|
C2 |
C1 |
H4 |
121.445 |
|
C2 |
C5 |
H7 |
118.865 |
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C2 |
C5 |
H8 |
118.865 |
|
C2 |
C6 |
H9 |
118.865 |
|
C2 |
C6 |
H10 |
118.865 |
|
H3 |
C1 |
H4 |
117.110 |
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C5 |
C6 |
H9 |
117.880 |
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C5 |
C6 |
H10 |
117.880 |
|
C6 |
C5 |
H7 |
117.880 |
|
C6 |
C5 |
H8 |
117.880 |
|
H7 |
C5 |
H8 |
113.961 |
|
H9 |
C6 |
H10 |
113.961 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.