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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
CCSD=FULL/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 |
1.6540 |
|
1.6540 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.3070 |
|
0.3070 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.8959 |
2.1742 |
|
2.1742 |
0.8959 |
0.0000 |
| H4 |
0.0000 |
-0.8959 |
2.1742 |
|
2.1742 |
-0.8959 |
0.0000 |
| C5 |
0.0000 |
0.7463 |
-0.8937 |
|
-0.8937 |
0.7463 |
0.0000 |
| C6 |
0.0000 |
-0.7463 |
-0.8937 |
|
-0.8937 |
-0.7463 |
0.0000 |
| H7 |
0.9185 |
0.9262 |
-1.3476 |
|
-1.3476 |
0.9262 |
0.9185 |
| H8 |
-0.9185 |
0.9262 |
-1.3476 |
|
-1.3476 |
0.9262 |
-0.9185 |
| H9 |
-0.9185 |
-0.9262 |
-1.3476 |
|
-1.3476 |
-0.9262 |
-0.9185 |
| H10 |
0.9185 |
-0.9262 |
-1.3476 |
|
-1.3476 |
-0.9262 |
0.9185 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3469 |
1.0360 |
1.0360 |
2.6547 |
2.6547 |
3.2728 |
3.2728 |
3.2728 |
3.2728 |
| C2 |
1.3469 |
| 2.0710 |
2.0710 |
1.4138 |
1.4138 |
2.1070 |
2.1070 |
2.1070 |
2.1070 |
| H3 |
1.0360 |
2.0710 |
| 1.7917 |
3.0716 |
3.4798 |
3.6398 |
3.6398 |
4.0702 |
4.0702 |
| H4 |
1.0360 |
2.0710 |
1.7917 |
| 3.4798 |
3.0716 |
4.0702 |
4.0702 |
3.6398 |
3.6398 |
| C5 |
2.6547 |
1.4138 |
3.0716 |
3.4798 |
|
1.4926 |
1.0402 |
1.0402 |
1.9614 |
1.9614 |
| C6 |
2.6547 |
1.4138 |
3.4798 |
3.0716 |
1.4926 |
| 1.9614 |
1.9614 |
1.0402 |
1.0402 |
| H7 |
3.2728 |
2.1070 |
3.6398 |
4.0702 |
1.0402 |
1.9614 |
| 1.8371 |
2.6089 |
1.8524 |
| H8 |
3.2728 |
2.1070 |
3.6398 |
4.0702 |
1.0402 |
1.9614 |
1.8371 |
| 1.8524 |
2.6089 |
| H9 |
3.2728 |
2.1070 |
4.0702 |
3.6398 |
1.9614 |
1.0402 |
2.6089 |
1.8524 |
| 1.8371 |
| H10 |
3.2728 |
2.1070 |
4.0702 |
3.6398 |
1.9614 |
1.0402 |
1.8524 |
2.6089 |
1.8371 |
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Maximum atom distance is 4.0702Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
148.137 |
|
C1 |
C2 |
C6 |
148.137 |
|
C2 |
C5 |
C6 |
58.137 |
|
C2 |
C6 |
C5 |
58.137 |
|
C5 |
C2 |
C6 |
63.726 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
120.144 |
|
C2 |
C1 |
H4 |
120.144 |
|
C2 |
C5 |
H7 |
117.508 |
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C2 |
C5 |
H8 |
117.508 |
|
C2 |
C6 |
H9 |
117.508 |
|
C2 |
C6 |
H10 |
117.508 |
|
H3 |
C1 |
H4 |
119.711 |
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C5 |
C6 |
H9 |
99.958 |
|
C5 |
C6 |
H10 |
99.958 |
|
C6 |
C5 |
H7 |
99.958 |
|
C6 |
C5 |
H8 |
99.958 |
|
H7 |
C5 |
H8 |
124.015 |
|
H9 |
C6 |
H10 |
124.015 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.