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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/daug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1828 |
0.0000 |
|
0.1613 |
0.0860 |
0.0000 |
| C2 |
-0.0693 |
-1.3353 |
0.0000 |
|
-1.1456 |
-0.6895 |
0.0000 |
| C3 |
1.1563 |
-0.4364 |
0.0000 |
|
-0.9292 |
0.8150 |
0.0000 |
| C4 |
-0.8179 |
1.4136 |
0.0000 |
|
1.6322 |
-0.0566 |
0.0000 |
| H5 |
-0.3573 |
-1.8703 |
0.9242 |
|
-1.4822 |
-1.1953 |
0.9242 |
| H6 |
-0.3573 |
-1.8703 |
-0.9242 |
|
-1.4822 |
-1.1953 |
-0.9242 |
| H7 |
2.2466 |
-0.4049 |
0.0000 |
|
-1.4143 |
1.7919 |
0.0000 |
| H8 |
-0.1879 |
2.3212 |
0.0000 |
|
2.1366 |
0.9264 |
0.0000 |
| H9 |
-1.4793 |
1.4383 |
-0.8882 |
|
1.9652 |
-0.6285 |
-0.8882 |
| H10 |
-1.4793 |
1.4383 |
0.8882 |
|
1.9652 |
-0.6285 |
0.8882 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5197 |
1.3117 |
1.4778 |
2.2797 |
2.2797 |
2.3222 |
2.1466 |
2.1339 |
2.1339 |
| C2 |
1.5197 |
|
1.5199 |
2.8490 |
1.1060 |
1.1060 |
2.4959 |
3.6584 |
3.2357 |
3.2357 |
| C3 |
1.3117 |
1.5199 |
| 2.7056 |
2.2806 |
2.2806 |
1.0907 |
3.0678 |
3.3541 |
3.3541 |
| C4 |
1.4778 |
2.8490 |
2.7056 |
| 3.4424 |
3.4424 |
3.5634 |
1.1048 |
1.1077 |
1.1077 |
| H5 |
2.2797 |
1.1060 |
2.2806 |
3.4424 |
| 1.8484 |
3.1277 |
4.2955 |
3.9358 |
3.4939 |
| H6 |
2.2797 |
1.1060 |
2.2806 |
3.4424 |
1.8484 |
| 3.1277 |
4.2955 |
3.4939 |
3.9358 |
| H7 |
2.3222 |
2.4959 |
1.0907 |
3.5634 |
3.1277 |
3.1277 |
| 3.6549 |
4.2507 |
4.2507 |
| H8 |
2.1466 |
3.6584 |
3.0678 |
1.1048 |
4.2955 |
4.2955 |
3.6549 |
| 1.7989 |
1.7989 |
| H9 |
2.1339 |
3.2357 |
3.3541 |
1.1077 |
3.9358 |
3.4939 |
4.2507 |
1.7989 |
| 1.7765 |
| H10 |
2.1339 |
3.2357 |
3.3541 |
1.1077 |
3.4939 |
3.9358 |
4.2507 |
1.7989 |
1.7765 |
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Maximum atom distance is 4.2955Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C6 |
24.904 |
|
C2 |
C3 |
C10 |
72.356 |
|
C2 |
C6 |
C3 |
35.358 |
|
C3 |
C2 |
C6 |
119.738 |
|
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 |
51.130 |
|
H1 |
C2 |
C6 |
119.677 |
|
C2 |
C6 |
H4 |
49.387 |
|
C2 |
C6 |
H5 |
33.323 |
|
C3 |
C6 |
H4 |
51.701 |
|
C3 |
C6 |
H5 |
66.094 |
|
C3 |
C10 |
H7 |
9.436 |
|
C3 |
C10 |
H8 |
65.132 |
|
C3 |
C10 |
H9 |
74.644 |
|
H4 |
C6 |
H5 |
74.427 |
|
H7 |
C10 |
H8 |
58.695 |
|
H7 |
C10 |
H9 |
77.939 |
|
H8 |
C10 |
H9 |
60.412 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.