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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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Geometry for C4H6 (1-Methylcyclopropene)
1A C1
1910171554
InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3 INChIKey=SHDPRTQPPWIEJG-UHFFFAOYSA-N
CCD/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.1792 |
0.0000 |
|
0.1618 |
-0.0772 |
0.0000 |
C2 |
-0.1176 |
-1.3607 |
0.0000 |
|
-1.2788 |
0.4798 |
0.0000 |
C3 |
1.1477 |
-0.4685 |
0.0000 |
|
0.0714 |
1.2375 |
0.0000 |
C4 |
-0.7739 |
1.4575 |
0.0000 |
|
0.9822 |
-1.3261 |
0.0000 |
H5 |
-0.4124 |
-1.8813 |
0.9178 |
|
-1.8755 |
0.4379 |
0.9178 |
H6 |
-0.4124 |
-1.8813 |
-0.9178 |
|
-1.8755 |
0.4379 |
-0.9178 |
H7 |
2.2302 |
-0.4525 |
0.0000 |
|
0.5519 |
2.2077 |
0.0000 |
H8 |
-0.0958 |
2.3265 |
0.0000 |
|
2.0585 |
-1.0882 |
0.0000 |
H9 |
-1.4232 |
1.5215 |
-0.8902 |
|
0.7604 |
-1.9397 |
-0.8902 |
H10 |
-1.4232 |
1.5215 |
0.8902 |
|
0.7604 |
-1.9397 |
0.8902 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.5444 |
1.3178 |
1.4943 |
2.2931 |
2.2931 |
2.3179 |
2.1494 |
2.1493 |
2.1493 |
C2 |
1.5444 |
|
1.5483 |
2.8936 |
1.0955 |
1.0955 |
2.5173 |
3.6873 |
3.2870 |
3.2870 |
C3 |
1.3178 |
1.5483 |
| 2.7206 |
2.2961 |
2.2961 |
1.0826 |
3.0591 |
3.3707 |
3.3707 |
C4 |
1.4943 |
2.8936 |
2.7206 |
| 3.4815 |
3.4815 |
3.5598 |
1.1023 |
1.1037 |
1.1037 |
H5 |
2.2931 |
1.0955 |
2.2961 |
3.4815 |
| 1.8355 |
3.1411 |
4.3183 |
3.9836 |
3.5499 |
H6 |
2.2931 |
1.0955 |
2.2961 |
3.4815 |
1.8355 |
| 3.1411 |
4.3183 |
3.5499 |
3.9836 |
H7 |
2.3179 |
2.5173 |
1.0826 |
3.5598 |
3.1411 |
3.1411 |
| 3.6239 |
4.2469 |
4.2469 |
H8 |
2.1494 |
3.6873 |
3.0591 |
1.1023 |
4.3183 |
4.3183 |
3.6239 |
| 1.7895 |
1.7895 |
H9 |
2.1493 |
3.2870 |
3.3707 |
1.1037 |
3.9836 |
3.5499 |
4.2469 |
1.7895 |
| 1.7804 |
H10 |
2.1493 |
3.2870 |
3.3707 |
1.1037 |
3.5499 |
3.9836 |
4.2469 |
1.7895 |
1.7804 |
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Maximum atom distance is 4.3183Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C3 |
C6 |
24.513 |
|
C2 |
C3 |
C10 |
73.556 |
C2 |
C6 |
C3 |
35.901 |
|
C3 |
C2 |
C6 |
119.586 |
C6 |
C3 |
C10 |
87.169 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
C2 |
C3 |
50.441 |
|
H1 |
C2 |
C6 |
119.623 |
C2 |
C6 |
H4 |
49.563 |
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C2 |
C6 |
H5 |
33.097 |
C3 |
C6 |
H4 |
51.324 |
|
C3 |
C6 |
H5 |
66.441 |
C3 |
C10 |
H7 |
9.641 |
|
C3 |
C10 |
H8 |
64.434 |
C3 |
C10 |
H9 |
74.687 |
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H4 |
C6 |
H5 |
74.715 |
H7 |
C10 |
H8 |
57.773 |
|
H7 |
C10 |
H9 |
77.901 |
H8 |
C10 |
H9 |
60.169 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.