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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 (1-Methylcyclopropene)
1A C1
1910171554
InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3 INChIKey=SHDPRTQPPWIEJG-UHFFFAOYSA-N
PBEPBEultrafine/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1812 |
0.0000 |
|
0.1582 |
0.0882 |
0.0000 |
| C2 |
-0.0437 |
-1.3305 |
0.0000 |
|
-1.1408 |
-0.6861 |
0.0000 |
| C3 |
1.1571 |
-0.4115 |
0.0000 |
|
-0.9229 |
0.8103 |
0.0000 |
| C4 |
-0.8410 |
1.3907 |
0.0000 |
|
1.6242 |
-0.0573 |
0.0000 |
| H5 |
-0.3197 |
-1.8650 |
0.9193 |
|
-1.4732 |
-1.1875 |
0.9193 |
| H6 |
-0.3197 |
-1.8650 |
-0.9193 |
|
-1.4732 |
-1.1875 |
-0.9193 |
| H7 |
2.2399 |
-0.3627 |
0.0000 |
|
-1.4075 |
1.7798 |
0.0000 |
| H8 |
-0.2362 |
2.3075 |
0.0000 |
|
2.1304 |
0.9174 |
0.0000 |
| H9 |
-1.4994 |
1.4028 |
-0.8826 |
|
1.9554 |
-0.6265 |
-0.8826 |
| H10 |
-1.4994 |
1.4028 |
0.8826 |
|
1.9554 |
-0.6265 |
0.8826 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5123 |
1.3001 |
1.4732 |
2.2659 |
2.2659 |
2.3050 |
2.1394 |
2.1259 |
2.1259 |
| C2 |
1.5123 |
|
1.5121 |
2.8356 |
1.0987 |
1.0987 |
2.4802 |
3.6430 |
3.2200 |
3.2200 |
| C3 |
1.3001 |
1.5121 |
| 2.6908 |
2.2669 |
2.2669 |
1.0838 |
3.0552 |
3.3358 |
3.3358 |
| C4 |
1.4732 |
2.8356 |
2.6908 |
| 3.4230 |
3.4230 |
3.5449 |
1.0983 |
1.1012 |
1.1012 |
| H5 |
2.2659 |
1.0987 |
2.2669 |
3.4230 |
| 1.8387 |
3.1071 |
4.2734 |
3.9137 |
3.4744 |
| H6 |
2.2659 |
1.0987 |
2.2669 |
3.4230 |
1.8387 |
| 3.1071 |
4.2734 |
3.4744 |
3.9137 |
| H7 |
2.3050 |
2.4802 |
1.0838 |
3.5449 |
3.1071 |
3.1071 |
| 3.6415 |
4.2282 |
4.2282 |
| H8 |
2.1394 |
3.6430 |
3.0552 |
1.0983 |
4.2734 |
4.2734 |
3.6415 |
| 1.7869 |
1.7869 |
| H9 |
2.1259 |
3.2200 |
3.3358 |
1.1012 |
3.9137 |
3.4744 |
4.2282 |
1.7869 |
| 1.7651 |
| H10 |
2.1259 |
3.2200 |
3.3358 |
1.1012 |
3.4744 |
3.9137 |
4.2282 |
1.7869 |
1.7651 |
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Maximum atom distance is 4.2734Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C6 |
24.902 |
|
C2 |
C3 |
C10 |
72.428 |
|
C2 |
C6 |
C3 |
35.416 |
|
C3 |
C2 |
C6 |
119.682 |
|
C6 |
C3 |
C10 |
86.400 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C3 |
50.919 |
|
H1 |
C2 |
C6 |
119.577 |
|
C2 |
C6 |
H4 |
49.515 |
|
C2 |
C6 |
H5 |
33.200 |
|
C3 |
C6 |
H4 |
51.716 |
|
C3 |
C6 |
H5 |
66.075 |
|
C3 |
C10 |
H7 |
9.395 |
|
C3 |
C10 |
H8 |
65.273 |
|
C3 |
C10 |
H9 |
74.658 |
|
H4 |
C6 |
H5 |
74.420 |
|
H7 |
C10 |
H8 |
58.877 |
|
H7 |
C10 |
H9 |
77.952 |
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H8 |
C10 |
H9 |
60.402 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.