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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
B1B95/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.6365 |
|
1.6365 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.3150 |
|
0.3150 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9309 |
2.2010 |
|
2.2010 |
0.9309 |
0.0000 |
| H4 |
0.0000 |
-0.9309 |
2.2010 |
|
2.2010 |
-0.9309 |
0.0000 |
| C5 |
0.0000 |
0.7659 |
-0.9312 |
|
-0.9312 |
0.7659 |
0.0000 |
| C6 |
0.0000 |
-0.7659 |
-0.9312 |
|
-0.9312 |
-0.7659 |
0.0000 |
| H7 |
0.9154 |
1.2715 |
-1.2342 |
|
-1.2342 |
1.2715 |
0.9154 |
| H8 |
-0.9154 |
1.2715 |
-1.2342 |
|
-1.2342 |
1.2715 |
-0.9154 |
| H9 |
-0.9154 |
-1.2715 |
-1.2342 |
|
-1.2342 |
-1.2715 |
-0.9154 |
| H10 |
0.9154 |
-1.2715 |
-1.2342 |
|
-1.2342 |
-1.2715 |
0.9154 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3215 |
1.0887 |
1.0887 |
2.6794 |
2.6794 |
3.2703 |
3.2703 |
3.2703 |
3.2703 |
| C2 |
1.3215 |
| 2.1033 |
2.1033 |
1.4627 |
1.4627 |
2.2033 |
2.2033 |
2.2033 |
2.2033 |
| H3 |
1.0887 |
2.1033 |
| 1.8618 |
3.1365 |
3.5622 |
3.5713 |
3.5713 |
4.1819 |
4.1819 |
| H4 |
1.0887 |
2.1033 |
1.8618 |
| 3.5622 |
3.1365 |
4.1819 |
4.1819 |
3.5713 |
3.5713 |
| C5 |
2.6794 |
1.4627 |
3.1365 |
3.5622 |
|
1.5318 |
1.0887 |
1.0887 |
2.2540 |
2.2540 |
| C6 |
2.6794 |
1.4627 |
3.5622 |
3.1365 |
1.5318 |
| 2.2540 |
2.2540 |
1.0887 |
1.0887 |
| H7 |
3.2703 |
2.2033 |
3.5713 |
4.1819 |
1.0887 |
2.2540 |
| 1.8308 |
3.1334 |
2.5429 |
| H8 |
3.2703 |
2.2033 |
3.5713 |
4.1819 |
1.0887 |
2.2540 |
1.8308 |
| 2.5429 |
3.1334 |
| H9 |
3.2703 |
2.2033 |
4.1819 |
3.5713 |
2.2540 |
1.0887 |
3.1334 |
2.5429 |
| 1.8308 |
| H10 |
3.2703 |
2.2033 |
4.1819 |
3.5713 |
2.2540 |
1.0887 |
2.5429 |
3.1334 |
1.8308 |
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Maximum atom distance is 4.1819Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
148.424 |
|
C1 |
C2 |
C6 |
148.424 |
|
C2 |
C5 |
C6 |
58.424 |
|
C2 |
C6 |
C5 |
58.424 |
|
C5 |
C2 |
C6 |
63.153 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.233 |
|
C2 |
C1 |
H4 |
121.233 |
|
C2 |
C5 |
H7 |
118.703 |
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C2 |
C5 |
H8 |
118.703 |
|
C2 |
C6 |
H9 |
118.703 |
|
C2 |
C6 |
H10 |
118.703 |
|
H3 |
C1 |
H4 |
117.534 |
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C5 |
C6 |
H9 |
117.668 |
|
C5 |
C6 |
H10 |
117.668 |
|
C6 |
C5 |
H7 |
117.668 |
|
C6 |
C5 |
H8 |
117.668 |
|
H7 |
C5 |
H8 |
114.446 |
|
H9 |
C6 |
H10 |
114.446 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.