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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/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.6276 |
|
1.6276 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.3297 |
|
0.3297 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9173 |
2.2017 |
|
2.2017 |
0.9173 |
0.0000 |
| H4 |
0.0000 |
-0.9173 |
2.2017 |
|
2.2017 |
-0.9173 |
0.0000 |
| C5 |
0.0000 |
0.7607 |
-0.9333 |
|
-0.9333 |
0.7607 |
0.0000 |
| C6 |
0.0000 |
-0.7607 |
-0.9333 |
|
-0.9333 |
-0.7607 |
0.0000 |
| H7 |
0.9056 |
1.2705 |
-1.2369 |
|
-1.2369 |
1.2705 |
0.9056 |
| H8 |
-0.9056 |
1.2705 |
-1.2369 |
|
-1.2369 |
1.2705 |
-0.9056 |
| H9 |
-0.9056 |
-1.2705 |
-1.2369 |
|
-1.2369 |
-1.2705 |
-0.9056 |
| H10 |
0.9056 |
-1.2705 |
-1.2369 |
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-1.2369 |
-1.2705 |
0.9056 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2979 |
1.0822 |
1.0822 |
2.6714 |
2.6714 |
3.2618 |
3.2618 |
3.2618 |
3.2618 |
| C2 |
1.2979 |
| 2.0848 |
2.0848 |
1.4743 |
1.4743 |
2.2109 |
2.2109 |
2.2109 |
2.2109 |
| H3 |
1.0822 |
2.0848 |
| 1.8347 |
3.1389 |
3.5559 |
3.5733 |
3.5733 |
4.1750 |
4.1750 |
| H4 |
1.0822 |
2.0848 |
1.8347 |
| 3.5559 |
3.1389 |
4.1750 |
4.1750 |
3.5733 |
3.5733 |
| C5 |
2.6714 |
1.4743 |
3.1389 |
3.5559 |
|
1.5214 |
1.0826 |
1.0826 |
2.2446 |
2.2446 |
| C6 |
2.6714 |
1.4743 |
3.5559 |
3.1389 |
1.5214 |
| 2.2446 |
2.2446 |
1.0826 |
1.0826 |
| H7 |
3.2618 |
2.2109 |
3.5733 |
4.1750 |
1.0826 |
2.2446 |
| 1.8111 |
3.1204 |
2.5410 |
| H8 |
3.2618 |
2.2109 |
3.5733 |
4.1750 |
1.0826 |
2.2446 |
1.8111 |
| 2.5410 |
3.1204 |
| H9 |
3.2618 |
2.2109 |
4.1750 |
3.5733 |
2.2446 |
1.0826 |
3.1204 |
2.5410 |
| 1.8111 |
| H10 |
3.2618 |
2.2109 |
4.1750 |
3.5733 |
2.2446 |
1.0826 |
2.5410 |
3.1204 |
1.8111 |
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Maximum atom distance is 4.1750Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
148.938 |
|
C1 |
C2 |
C6 |
148.938 |
|
C2 |
C5 |
C6 |
58.938 |
|
C2 |
C6 |
C5 |
58.938 |
|
C5 |
C2 |
C6 |
62.125 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
122.043 |
|
C2 |
C1 |
H4 |
122.043 |
|
C2 |
C5 |
H7 |
118.893 |
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C2 |
C5 |
H8 |
118.893 |
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C2 |
C6 |
H9 |
118.893 |
|
C2 |
C6 |
H10 |
118.893 |
|
H3 |
C1 |
H4 |
115.915 |
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C5 |
C6 |
H9 |
118.091 |
|
C5 |
C6 |
H10 |
118.091 |
|
C6 |
C5 |
H7 |
118.091 |
|
C6 |
C5 |
H8 |
118.091 |
|
H7 |
C5 |
H8 |
113.533 |
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H9 |
C6 |
H10 |
113.533 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.