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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 C4H6 (Methylenecyclopropane)
1A1 C2V
1910171554
InChI=1S/C4H6/c1-4-2-3-4/h1-3H2 INChIKey=XSGHLZBESSREDT-UHFFFAOYSA-N
HF/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.6226 |
|
1.6226 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.3189 |
|
0.3189 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9186 |
2.1834 |
|
2.1834 |
0.9186 |
0.0000 |
| H4 |
0.0000 |
-0.9186 |
2.1834 |
|
2.1834 |
-0.9186 |
0.0000 |
| C5 |
0.0000 |
0.7636 |
-0.9262 |
|
-0.9262 |
0.7636 |
0.0000 |
| C6 |
0.0000 |
-0.7636 |
-0.9262 |
|
-0.9262 |
-0.7636 |
0.0000 |
| H7 |
0.9049 |
1.2653 |
-1.2253 |
|
-1.2253 |
1.2653 |
0.9049 |
| H8 |
-0.9049 |
1.2653 |
-1.2253 |
|
-1.2253 |
1.2653 |
-0.9049 |
| H9 |
-0.9049 |
-1.2653 |
-1.2253 |
|
-1.2253 |
-1.2653 |
-0.9049 |
| H10 |
0.9049 |
-1.2653 |
-1.2253 |
|
-1.2253 |
-1.2653 |
0.9049 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3037 |
1.0762 |
1.0762 |
2.6607 |
2.6607 |
3.2451 |
3.2451 |
3.2451 |
3.2451 |
| C2 |
1.3037 |
| 2.0785 |
2.0785 |
1.4606 |
1.4606 |
2.1919 |
2.1919 |
2.1919 |
2.1919 |
| H3 |
1.0762 |
2.0785 |
| 1.8371 |
3.1134 |
3.5354 |
3.5437 |
3.5437 |
4.1481 |
4.1481 |
| H4 |
1.0762 |
2.0785 |
1.8371 |
| 3.5354 |
3.1134 |
4.1481 |
4.1481 |
3.5437 |
3.5437 |
| C5 |
2.6607 |
1.4606 |
3.1134 |
3.5354 |
|
1.5271 |
1.0771 |
1.0771 |
2.2416 |
2.2416 |
| C6 |
2.6607 |
1.4606 |
3.5354 |
3.1134 |
1.5271 |
| 2.2416 |
2.2416 |
1.0771 |
1.0771 |
| H7 |
3.2451 |
2.1919 |
3.5437 |
4.1481 |
1.0771 |
2.2416 |
| 1.8098 |
3.1112 |
2.5306 |
| H8 |
3.2451 |
2.1919 |
3.5437 |
4.1481 |
1.0771 |
2.2416 |
1.8098 |
| 2.5306 |
3.1112 |
| H9 |
3.2451 |
2.1919 |
4.1481 |
3.5437 |
2.2416 |
1.0771 |
3.1112 |
2.5306 |
| 1.8098 |
| H10 |
3.2451 |
2.1919 |
4.1481 |
3.5437 |
2.2416 |
1.0771 |
2.5306 |
3.1112 |
1.8098 |
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Maximum atom distance is 4.1481Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
148.481 |
|
C1 |
C2 |
C6 |
148.481 |
|
C2 |
C5 |
C6 |
58.481 |
|
C2 |
C6 |
C5 |
58.481 |
|
C5 |
C2 |
C6 |
63.038 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.402 |
|
C2 |
C1 |
H4 |
121.402 |
|
C2 |
C5 |
H7 |
118.701 |
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C2 |
C5 |
H8 |
118.701 |
|
C2 |
C6 |
H9 |
118.701 |
|
C2 |
C6 |
H10 |
118.701 |
|
H3 |
C1 |
H4 |
117.196 |
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C5 |
C6 |
H9 |
117.764 |
|
C5 |
C6 |
H10 |
117.764 |
|
C6 |
C5 |
H7 |
117.764 |
|
C6 |
C5 |
H8 |
117.764 |
|
H7 |
C5 |
H8 |
114.317 |
|
H9 |
C6 |
H10 |
114.317 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.