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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
HF/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1732 |
0.0000 |
|
0.1500 |
0.0866 |
0.0000 |
| C2 |
-0.0176 |
-1.3286 |
0.0000 |
|
-1.1420 |
-0.6792 |
0.0000 |
| C3 |
1.1546 |
-0.3873 |
0.0000 |
|
-0.9126 |
0.8065 |
0.0000 |
| C4 |
-0.8659 |
1.3775 |
0.0000 |
|
1.6259 |
-0.0615 |
0.0000 |
| H5 |
-0.2821 |
-1.8666 |
0.9095 |
|
-1.4758 |
-1.1773 |
0.9095 |
| H6 |
-0.2821 |
-1.8666 |
-0.9095 |
|
-1.4758 |
-1.1773 |
-0.9095 |
| H7 |
2.2256 |
-0.3153 |
0.0000 |
|
-1.3854 |
1.7701 |
0.0000 |
| H8 |
-0.2683 |
2.2880 |
0.0000 |
|
2.1158 |
0.9111 |
0.0000 |
| H9 |
-1.5100 |
1.3760 |
-0.8802 |
|
1.9465 |
-0.6202 |
-0.8802 |
| H10 |
-1.5100 |
1.3760 |
0.8802 |
|
1.9465 |
-0.6202 |
0.8802 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5019 |
1.2835 |
1.4833 |
2.2512 |
2.2512 |
2.2786 |
2.1317 |
2.1217 |
2.1217 |
| C2 |
1.5019 |
|
1.5033 |
2.8360 |
1.0893 |
1.0893 |
2.4614 |
3.6253 |
3.2120 |
3.2120 |
| C3 |
1.2835 |
1.5033 |
| 2.6828 |
2.2538 |
2.2538 |
1.0734 |
3.0302 |
3.3142 |
3.3142 |
| C4 |
1.4833 |
2.8360 |
2.6828 |
| 3.4194 |
3.4194 |
3.5246 |
1.0890 |
1.0907 |
1.0907 |
| H5 |
2.2512 |
1.0893 |
2.2538 |
3.4194 |
| 1.8190 |
3.0859 |
4.2530 |
3.9020 |
3.4674 |
| H6 |
2.2512 |
1.0893 |
2.2538 |
3.4194 |
1.8190 |
| 3.0859 |
4.2530 |
3.4674 |
3.9020 |
| H7 |
2.2786 |
2.4614 |
1.0734 |
3.5246 |
3.0859 |
3.0859 |
| 3.6051 |
4.1940 |
4.1940 |
| H8 |
2.1317 |
3.6253 |
3.0302 |
1.0890 |
4.2530 |
4.2530 |
3.6051 |
| 1.7743 |
1.7743 |
| H9 |
2.1217 |
3.2120 |
3.3142 |
1.0907 |
3.9020 |
3.4674 |
4.1940 |
1.7743 |
| 1.7603 |
| H10 |
2.1217 |
3.2120 |
3.3142 |
1.0907 |
3.4674 |
3.9020 |
4.1940 |
1.7743 |
1.7603 |
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Maximum atom distance is 4.2530Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C6 |
24.769 |
|
C2 |
C3 |
C10 |
72.916 |
|
C2 |
C6 |
C3 |
35.323 |
|
C3 |
C2 |
C6 |
119.908 |
|
C6 |
C3 |
C10 |
86.782 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C3 |
50.565 |
|
H1 |
C2 |
C6 |
119.783 |
|
C2 |
C6 |
H4 |
49.519 |
|
C2 |
C6 |
H5 |
33.393 |
|
C3 |
C6 |
H4 |
51.595 |
|
C3 |
C6 |
H5 |
66.201 |
|
C3 |
C10 |
H7 |
9.461 |
|
C3 |
C10 |
H8 |
65.107 |
|
C3 |
C10 |
H9 |
74.599 |
|
H4 |
C6 |
H5 |
74.575 |
|
H7 |
C10 |
H8 |
58.657 |
|
H7 |
C10 |
H9 |
77.886 |
|
H8 |
C10 |
H9 |
60.260 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.