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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
PBEPBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1766 |
0.0000 |
|
0.1587 |
0.0774 |
0.0000 |
| C2 |
-0.1060 |
-1.3509 |
0.0000 |
|
-1.1678 |
-0.6875 |
0.0000 |
| C3 |
1.1461 |
-0.4818 |
0.0000 |
|
-0.9355 |
0.8189 |
0.0000 |
| C4 |
-0.7819 |
1.4652 |
0.0000 |
|
1.6597 |
-0.0604 |
0.0000 |
| H5 |
-0.4108 |
-1.8824 |
0.9241 |
|
-1.5118 |
-1.1944 |
0.9241 |
| H6 |
-0.4108 |
-1.8824 |
-0.9241 |
|
-1.5118 |
-1.1944 |
-0.9241 |
| H7 |
2.2434 |
-0.4722 |
0.0000 |
|
-1.4079 |
1.8093 |
0.0000 |
| H8 |
-0.1018 |
2.3392 |
0.0000 |
|
2.1471 |
0.9340 |
0.0000 |
| H9 |
-1.4350 |
1.5217 |
-0.8954 |
|
1.9968 |
-0.6226 |
-0.8954 |
| H10 |
-1.4350 |
1.5217 |
0.8954 |
|
1.9968 |
-0.6226 |
0.8954 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5312 |
1.3218 |
1.5073 |
2.2939 |
2.2939 |
2.3353 |
2.1650 |
2.1611 |
2.1611 |
| C2 |
1.5312 |
|
1.5242 |
2.8961 |
1.1088 |
1.1088 |
2.5083 |
3.6901 |
3.2894 |
3.2894 |
| C3 |
1.3218 |
1.5242 |
| 2.7401 |
2.2890 |
2.2890 |
1.0973 |
3.0847 |
3.3879 |
3.3879 |
| C4 |
1.5073 |
2.8961 |
2.7401 |
| 3.4926 |
3.4926 |
3.5924 |
1.1074 |
1.1097 |
1.1097 |
| H5 |
2.2939 |
1.1088 |
2.2890 |
3.4926 |
| 1.8483 |
3.1443 |
4.3326 |
3.9935 |
3.5550 |
| H6 |
2.2939 |
1.1088 |
2.2890 |
3.4926 |
1.8483 |
| 3.1443 |
4.3326 |
3.5550 |
3.9935 |
| H7 |
2.3353 |
2.5083 |
1.0973 |
3.5924 |
3.1443 |
3.1443 |
| 3.6611 |
4.2788 |
4.2788 |
| H8 |
2.1650 |
3.6901 |
3.0847 |
1.1074 |
4.3326 |
4.3326 |
3.6611 |
| 1.8020 |
1.8020 |
| H9 |
2.1611 |
3.2894 |
3.3879 |
1.1097 |
3.9935 |
3.5550 |
4.2788 |
1.8020 |
| 1.7908 |
| H10 |
2.1611 |
3.2894 |
3.3879 |
1.1097 |
3.5550 |
3.9935 |
4.2788 |
1.8020 |
1.7908 |
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Maximum atom distance is 4.3326Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C6 |
24.818 |
|
C2 |
C3 |
C10 |
73.223 |
|
C2 |
C6 |
C3 |
35.239 |
|
C3 |
C2 |
C6 |
119.944 |
|
C6 |
C3 |
C10 |
87.154 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C3 |
51.267 |
|
H1 |
C2 |
C6 |
119.815 |
|
C2 |
C6 |
H4 |
49.402 |
|
C2 |
C6 |
H5 |
33.543 |
|
C3 |
C6 |
H4 |
51.609 |
|
C3 |
C6 |
H5 |
66.189 |
|
C3 |
C10 |
H7 |
9.652 |
|
C3 |
C10 |
H8 |
64.743 |
|
C3 |
C10 |
H9 |
74.675 |
|
H4 |
C6 |
H5 |
74.657 |
|
H7 |
C10 |
H8 |
58.090 |
|
H7 |
C10 |
H9 |
77.921 |
|
H8 |
C10 |
H9 |
60.206 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.