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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1800 |
0.0000 |
|
0.1558 |
-0.0902 |
0.0000 |
| C2 |
-0.0361 |
-1.3267 |
0.0000 |
|
-1.1663 |
0.6334 |
0.0000 |
| C3 |
1.1551 |
-0.4108 |
0.0000 |
|
0.2232 |
1.2054 |
0.0000 |
| C4 |
-0.8456 |
1.3883 |
0.0000 |
|
0.7779 |
-1.4273 |
0.0000 |
| H5 |
-0.3143 |
-1.8659 |
0.9134 |
|
-1.7723 |
0.6628 |
0.9134 |
| H6 |
-0.3143 |
-1.8659 |
-0.9134 |
|
-1.7723 |
0.6628 |
-0.9134 |
| H7 |
2.2342 |
-0.3580 |
0.0000 |
|
0.8095 |
2.1130 |
0.0000 |
| H8 |
-0.2446 |
2.3035 |
0.0000 |
|
1.8711 |
-1.3657 |
0.0000 |
| H9 |
-1.5005 |
1.4007 |
-0.8807 |
|
0.4606 |
-2.0004 |
-0.8807 |
| H10 |
-1.5005 |
1.4007 |
0.8807 |
|
0.4606 |
-2.0004 |
0.8807 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5071 |
1.2974 |
1.4748 |
2.2625 |
2.2625 |
2.2981 |
2.1376 |
2.1254 |
2.1254 |
| C2 |
1.5071 |
|
1.5026 |
2.8331 |
1.0966 |
1.0966 |
2.4684 |
3.6362 |
3.2185 |
3.2185 |
| C3 |
1.2974 |
1.5026 |
| 2.6906 |
2.2607 |
2.2607 |
1.0805 |
3.0540 |
3.3330 |
3.3330 |
| C4 |
1.4748 |
2.8331 |
2.6906 |
| 3.4215 |
3.4215 |
3.5405 |
1.0950 |
1.0976 |
1.0976 |
| H5 |
2.2625 |
1.0966 |
2.2607 |
3.4215 |
| 1.8268 |
3.0989 |
4.2689 |
3.9111 |
3.4755 |
| H6 |
2.2625 |
1.0966 |
2.2607 |
3.4215 |
1.8268 |
| 3.0989 |
4.2689 |
3.4755 |
3.9111 |
| H7 |
2.2981 |
2.4684 |
1.0805 |
3.5405 |
3.0989 |
3.0989 |
| 3.6371 |
4.2210 |
4.2210 |
| H8 |
2.1376 |
3.6362 |
3.0540 |
1.0950 |
4.2689 |
4.2689 |
3.6371 |
| 1.7799 |
1.7799 |
| H9 |
2.1254 |
3.2185 |
3.3330 |
1.0976 |
3.9111 |
3.4755 |
4.2210 |
1.7799 |
| 1.7614 |
| H10 |
2.1254 |
3.2185 |
3.3330 |
1.0976 |
3.4755 |
3.9111 |
4.2210 |
1.7799 |
1.7614 |
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Maximum atom distance is 4.2689Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C6 |
24.825 |
|
C2 |
C3 |
C10 |
72.523 |
|
C2 |
C6 |
C3 |
35.121 |
|
C3 |
C2 |
C6 |
120.054 |
|
C6 |
C3 |
C10 |
86.489 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C3 |
51.070 |
|
H1 |
C2 |
C6 |
119.849 |
|
C2 |
C6 |
H4 |
49.405 |
|
C2 |
C6 |
H5 |
33.595 |
|
C3 |
C6 |
H4 |
51.747 |
|
C3 |
C6 |
H5 |
66.169 |
|
C3 |
C10 |
H7 |
9.413 |
|
C3 |
C10 |
H8 |
65.339 |
|
C3 |
C10 |
H9 |
74.679 |
|
H4 |
C6 |
H5 |
74.516 |
|
H7 |
C10 |
H8 |
58.922 |
|
H7 |
C10 |
H9 |
77.957 |
|
H8 |
C10 |
H9 |
60.343 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.