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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
B3PW91/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 |
1.6304 |
|
1.6304 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.3151 |
|
0.3151 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9263 |
2.1936 |
|
2.1936 |
0.9263 |
0.0000 |
| H4 |
0.0000 |
-0.9263 |
2.1936 |
|
2.1936 |
-0.9263 |
0.0000 |
| C5 |
0.0000 |
0.7656 |
-0.9283 |
|
-0.9283 |
0.7656 |
0.0000 |
| C6 |
0.0000 |
-0.7656 |
-0.9283 |
|
-0.9283 |
-0.7656 |
0.0000 |
| H7 |
0.9112 |
1.2704 |
-1.2301 |
|
-1.2301 |
1.2704 |
0.9112 |
| H8 |
-0.9112 |
1.2704 |
-1.2301 |
|
-1.2301 |
1.2704 |
-0.9112 |
| H9 |
-0.9112 |
-1.2704 |
-1.2301 |
|
-1.2301 |
-1.2704 |
-0.9112 |
| H10 |
0.9112 |
-1.2704 |
-1.2301 |
|
-1.2301 |
-1.2704 |
0.9112 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3153 |
1.0841 |
1.0841 |
2.6708 |
2.6708 |
3.2598 |
3.2598 |
3.2598 |
3.2598 |
| C2 |
1.3153 |
| 2.0945 |
2.0945 |
1.4602 |
1.4602 |
2.1981 |
2.1981 |
2.1981 |
2.1981 |
| H3 |
1.0841 |
2.0945 |
| 1.8527 |
3.1260 |
3.5509 |
3.5595 |
3.5595 |
4.1686 |
4.1686 |
| H4 |
1.0841 |
2.0945 |
1.8527 |
| 3.5509 |
3.1260 |
4.1686 |
4.1686 |
3.5595 |
3.5595 |
| C5 |
2.6708 |
1.4602 |
3.1260 |
3.5509 |
|
1.5311 |
1.0845 |
1.0845 |
2.2509 |
2.2509 |
| C6 |
2.6708 |
1.4602 |
3.5509 |
3.1260 |
1.5311 |
| 2.2509 |
2.2509 |
1.0845 |
1.0845 |
| H7 |
3.2598 |
2.1981 |
3.5595 |
4.1686 |
1.0845 |
2.2509 |
| 1.8223 |
3.1267 |
2.5408 |
| H8 |
3.2598 |
2.1981 |
3.5595 |
4.1686 |
1.0845 |
2.2509 |
1.8223 |
| 2.5408 |
3.1267 |
| H9 |
3.2598 |
2.1981 |
4.1686 |
3.5595 |
2.2509 |
1.0845 |
3.1267 |
2.5408 |
| 1.8223 |
| H10 |
3.2598 |
2.1981 |
4.1686 |
3.5595 |
2.2509 |
1.0845 |
2.5408 |
3.1267 |
1.8223 |
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Maximum atom distance is 4.1686Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
148.380 |
|
C1 |
C2 |
C6 |
148.380 |
|
C2 |
C5 |
C6 |
58.380 |
|
C2 |
C6 |
C5 |
58.380 |
|
C5 |
C2 |
C6 |
63.241 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.299 |
|
C2 |
C1 |
H4 |
121.299 |
|
C2 |
C5 |
H7 |
118.752 |
|
C2 |
C5 |
H8 |
118.752 |
|
C2 |
C6 |
H9 |
118.752 |
|
C2 |
C6 |
H10 |
118.752 |
|
H3 |
C1 |
H4 |
117.402 |
|
C5 |
C6 |
H9 |
117.742 |
|
C5 |
C6 |
H10 |
117.742 |
|
C6 |
C5 |
H7 |
117.742 |
|
C6 |
C5 |
H8 |
117.742 |
|
H7 |
C5 |
H8 |
114.316 |
|
H9 |
C6 |
H10 |
114.316 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.