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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
HSEh1PBE/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.6288 |
|
1.6288 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.3146 |
|
0.3146 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9265 |
2.1912 |
|
2.1912 |
0.9265 |
0.0000 |
| H4 |
0.0000 |
-0.9265 |
2.1912 |
|
2.1912 |
-0.9265 |
0.0000 |
| C5 |
0.0000 |
0.7640 |
-0.9273 |
|
-0.9273 |
0.7640 |
0.0000 |
| C6 |
0.0000 |
-0.7640 |
-0.9273 |
|
-0.9273 |
-0.7640 |
0.0000 |
| H7 |
0.9112 |
1.2684 |
-1.2288 |
|
-1.2288 |
1.2684 |
0.9112 |
| H8 |
-0.9112 |
1.2684 |
-1.2288 |
|
-1.2288 |
1.2684 |
-0.9112 |
| H9 |
-0.9112 |
-1.2684 |
-1.2288 |
|
-1.2288 |
-1.2684 |
-0.9112 |
| H10 |
0.9112 |
-1.2684 |
-1.2288 |
|
-1.2288 |
-1.2684 |
0.9112 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3141 |
1.0839 |
1.0839 |
2.6678 |
2.6678 |
3.2565 |
3.2565 |
3.2565 |
3.2565 |
| C2 |
1.3141 |
| 2.0928 |
2.0928 |
1.4581 |
1.4581 |
2.1957 |
2.1957 |
2.1957 |
2.1957 |
| H3 |
1.0839 |
2.0928 |
| 1.8530 |
3.1227 |
3.5473 |
3.5558 |
3.5558 |
4.1646 |
4.1646 |
| H4 |
1.0839 |
2.0928 |
1.8530 |
| 3.5473 |
3.1227 |
4.1646 |
4.1646 |
3.5558 |
3.5558 |
| C5 |
2.6678 |
1.4581 |
3.1227 |
3.5473 |
|
1.5281 |
1.0842 |
1.0842 |
2.2477 |
2.2477 |
| C6 |
2.6678 |
1.4581 |
3.5473 |
3.1227 |
1.5281 |
| 2.2477 |
2.2477 |
1.0842 |
1.0842 |
| H7 |
3.2565 |
2.1957 |
3.5558 |
4.1646 |
1.0842 |
2.2477 |
| 1.8224 |
3.1236 |
2.5368 |
| H8 |
3.2565 |
2.1957 |
3.5558 |
4.1646 |
1.0842 |
2.2477 |
1.8224 |
| 2.5368 |
3.1236 |
| H9 |
3.2565 |
2.1957 |
4.1646 |
3.5558 |
2.2477 |
1.0842 |
3.1236 |
2.5368 |
| 1.8224 |
| H10 |
3.2565 |
2.1957 |
4.1646 |
3.5558 |
2.2477 |
1.0842 |
2.5368 |
3.1236 |
1.8224 |
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Maximum atom distance is 4.1646Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
148.401 |
|
C1 |
C2 |
C6 |
148.401 |
|
C2 |
C5 |
C6 |
58.401 |
|
C2 |
C6 |
C5 |
58.401 |
|
C5 |
C2 |
C6 |
63.199 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.260 |
|
C2 |
C1 |
H4 |
121.260 |
|
C2 |
C5 |
H7 |
118.723 |
|
C2 |
C5 |
H8 |
118.723 |
|
C2 |
C6 |
H9 |
118.723 |
|
C2 |
C6 |
H10 |
118.723 |
|
H3 |
C1 |
H4 |
117.480 |
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C5 |
C6 |
H9 |
117.723 |
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C5 |
C6 |
H10 |
117.723 |
|
C6 |
C5 |
H7 |
117.723 |
|
C6 |
C5 |
H8 |
117.723 |
|
H7 |
C5 |
H8 |
114.366 |
|
H9 |
C6 |
H10 |
114.366 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.