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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
LSDA/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 |
1.6249 |
|
1.6249 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.3114 |
|
0.3114 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9343 |
2.1913 |
|
2.1913 |
0.9343 |
0.0000 |
| H4 |
0.0000 |
-0.9343 |
2.1913 |
|
2.1913 |
-0.9343 |
0.0000 |
| C5 |
0.0000 |
0.7607 |
-0.9241 |
|
-0.9241 |
0.7607 |
0.0000 |
| C6 |
0.0000 |
-0.7607 |
-0.9241 |
|
-0.9241 |
-0.7607 |
0.0000 |
| H7 |
0.9181 |
1.2696 |
-1.2278 |
|
-1.2278 |
1.2696 |
0.9181 |
| H8 |
-0.9181 |
1.2696 |
-1.2278 |
|
-1.2278 |
1.2696 |
-0.9181 |
| H9 |
-0.9181 |
-1.2696 |
-1.2278 |
|
-1.2278 |
-1.2696 |
-0.9181 |
| H10 |
0.9181 |
-1.2696 |
-1.2278 |
|
-1.2278 |
-1.2696 |
0.9181 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3135 |
1.0926 |
1.0926 |
2.6601 |
2.6601 |
3.2546 |
3.2546 |
3.2546 |
3.2546 |
| C2 |
1.3135 |
| 2.0993 |
2.0993 |
1.4510 |
1.4510 |
2.1963 |
2.1963 |
2.1963 |
2.1963 |
| H3 |
1.0926 |
2.0993 |
| 1.8686 |
3.1203 |
3.5467 |
3.5560 |
3.5560 |
4.1701 |
4.1701 |
| H4 |
1.0926 |
2.0993 |
1.8686 |
| 3.5467 |
3.1203 |
4.1701 |
4.1701 |
3.5560 |
3.5560 |
| C5 |
2.6601 |
1.4510 |
3.1203 |
3.5467 |
|
1.5215 |
1.0927 |
1.0927 |
2.2489 |
2.2489 |
| C6 |
2.6601 |
1.4510 |
3.5467 |
3.1203 |
1.5215 |
| 2.2489 |
2.2489 |
1.0927 |
1.0927 |
| H7 |
3.2546 |
2.1963 |
3.5560 |
4.1701 |
1.0927 |
2.2489 |
| 1.8362 |
3.1335 |
2.5392 |
| H8 |
3.2546 |
2.1963 |
3.5560 |
4.1701 |
1.0927 |
2.2489 |
1.8362 |
| 2.5392 |
3.1335 |
| H9 |
3.2546 |
2.1963 |
4.1701 |
3.5560 |
2.2489 |
1.0927 |
3.1335 |
2.5392 |
| 1.8362 |
| H10 |
3.2546 |
2.1963 |
4.1701 |
3.5560 |
2.2489 |
1.0927 |
2.5392 |
3.1335 |
1.8362 |
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Maximum atom distance is 4.1701Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
148.379 |
|
C1 |
C2 |
C6 |
148.379 |
|
C2 |
C5 |
C6 |
58.379 |
|
C2 |
C6 |
C5 |
58.379 |
|
C5 |
C2 |
C6 |
63.243 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.225 |
|
C2 |
C1 |
H4 |
121.225 |
|
C2 |
C5 |
H7 |
118.736 |
|
C2 |
C5 |
H8 |
118.736 |
|
C2 |
C6 |
H9 |
118.736 |
|
C2 |
C6 |
H10 |
118.736 |
|
H3 |
C1 |
H4 |
117.549 |
|
C5 |
C6 |
H9 |
117.754 |
|
C5 |
C6 |
H10 |
117.754 |
|
C6 |
C5 |
H7 |
117.754 |
|
C6 |
C5 |
H8 |
117.754 |
|
H7 |
C5 |
H8 |
114.322 |
|
H9 |
C6 |
H10 |
114.322 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.