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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/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1721 |
0.0000 |
|
0.1476 |
0.0884 |
0.0000 |
| C2 |
0.0058 |
-1.3231 |
0.0000 |
|
-1.1381 |
-0.6747 |
0.0000 |
| C3 |
1.1544 |
-0.3670 |
0.0000 |
|
-0.9079 |
0.8019 |
0.0000 |
| C4 |
-0.8852 |
1.3579 |
0.0000 |
|
1.6198 |
-0.0618 |
0.0000 |
| H5 |
-0.2506 |
-1.8655 |
0.9033 |
|
-1.4718 |
-1.1734 |
0.9033 |
| H6 |
-0.2506 |
-1.8655 |
-0.9033 |
|
-1.4718 |
-1.1734 |
-0.9033 |
| H7 |
2.2176 |
-0.2806 |
0.0000 |
|
-1.3800 |
1.7584 |
0.0000 |
| H8 |
-0.3102 |
2.2772 |
0.0000 |
|
2.1130 |
0.9037 |
0.0000 |
| H9 |
-1.5282 |
1.3474 |
-0.8753 |
|
1.9411 |
-0.6189 |
-0.8753 |
| H10 |
-1.5282 |
1.3474 |
0.8753 |
|
1.9411 |
-0.6189 |
0.8753 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4952 |
1.2740 |
1.4798 |
2.2429 |
2.2429 |
2.2634 |
2.1278 |
2.1172 |
2.1172 |
| C2 |
1.4952 |
|
1.4944 |
2.8252 |
1.0844 |
1.0844 |
2.4452 |
3.6141 |
3.2017 |
3.2017 |
| C3 |
1.2740 |
1.4944 |
| 2.6712 |
2.2440 |
2.2440 |
1.0667 |
3.0227 |
3.3017 |
3.3017 |
| C4 |
1.4798 |
2.8252 |
2.6712 |
| 3.4073 |
3.4073 |
3.5089 |
1.0842 |
1.0861 |
1.0861 |
| H5 |
2.2429 |
1.0844 |
2.2440 |
3.4073 |
| 1.8067 |
3.0692 |
4.2404 |
3.8882 |
3.4577 |
| H6 |
2.2429 |
1.0844 |
2.2440 |
3.4073 |
1.8067 |
| 3.0692 |
4.2404 |
3.4577 |
3.8882 |
| H7 |
2.2634 |
2.4452 |
1.0667 |
3.5089 |
3.0692 |
3.0692 |
| 3.5961 |
4.1770 |
4.1770 |
| H8 |
2.1278 |
3.6141 |
3.0227 |
1.0842 |
4.2404 |
4.2404 |
3.5961 |
| 1.7646 |
1.7646 |
| H9 |
2.1172 |
3.2017 |
3.3017 |
1.0861 |
3.8882 |
3.4577 |
4.1770 |
1.7646 |
| 1.7505 |
| H10 |
2.1172 |
3.2017 |
3.3017 |
1.0861 |
3.4577 |
3.8882 |
4.1770 |
1.7646 |
1.7505 |
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Maximum atom distance is 4.2404Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C6 |
24.710 |
|
C2 |
C3 |
C10 |
73.008 |
|
C2 |
C6 |
C3 |
35.176 |
|
C3 |
C2 |
C6 |
120.114 |
|
C6 |
C3 |
C10 |
86.834 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C3 |
50.448 |
|
H1 |
C2 |
C6 |
119.952 |
|
C2 |
C6 |
H4 |
49.457 |
|
C2 |
C6 |
H5 |
33.591 |
|
C3 |
C6 |
H4 |
51.546 |
|
C3 |
C6 |
H5 |
66.262 |
|
C3 |
C10 |
H7 |
9.418 |
|
C3 |
C10 |
H8 |
65.249 |
|
C3 |
C10 |
H9 |
74.627 |
|
H4 |
C6 |
H5 |
74.626 |
|
H7 |
C10 |
H8 |
58.834 |
|
H7 |
C10 |
H9 |
77.904 |
|
H8 |
C10 |
H9 |
60.264 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.