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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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Geometry for C4H8 (methylcyclopropane)
1A' CS
1910171554
InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3 INChIKey=VNXBKJFUJUWOCW-UHFFFAOYSA-N
MP3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3488 |
0.4054 |
0.0000 |
|
0.1865 |
0.0000 |
0.5012 |
| C2 |
-0.8861 |
1.2738 |
0.0000 |
|
1.5434 |
0.0000 |
-0.1606 |
| H3 |
1.2869 |
0.9452 |
0.0000 |
|
0.2060 |
0.0000 |
1.5834 |
| C4 |
0.3488 |
-0.8950 |
0.7550 |
|
-0.9522 |
0.7550 |
-0.1270 |
| C5 |
0.3488 |
-0.8950 |
-0.7550 |
|
-0.9522 |
-0.7550 |
-0.1270 |
| H6 |
1.2540 |
-1.1986 |
1.2597 |
|
-1.6552 |
1.2597 |
0.5190 |
| H7 |
1.2540 |
-1.1986 |
-1.2597 |
|
-1.6552 |
-1.2597 |
0.5190 |
| H8 |
-0.5672 |
-1.1812 |
1.2532 |
|
-0.7603 |
1.2532 |
-1.0672 |
| H9 |
-0.5672 |
-1.1812 |
-1.2532 |
|
-0.7603 |
-1.2532 |
-1.0672 |
| H10 |
-1.7851 |
0.6543 |
0.0000 |
|
1.4352 |
0.0000 |
-1.2470 |
| H11 |
-0.9181 |
1.9126 |
0.8844 |
|
2.1182 |
0.8844 |
0.1200 |
| H12 |
-0.9181 |
1.9126 |
-0.8844 |
|
2.1182 |
-0.8844 |
0.1200 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5096 |
1.0823 |
1.5037 |
1.5037 |
2.2314 |
2.2314 |
2.2196 |
2.2196 |
2.1483 |
2.1584 |
2.1584 |
| C2 |
1.5096 |
| 2.1977 |
2.6074 |
2.6074 |
3.5043 |
3.5043 |
2.7747 |
2.7747 |
1.0918 |
1.0914 |
1.0914 |
| H3 |
1.0823 |
2.1977 |
| 2.1992 |
2.1992 |
2.4867 |
2.4867 |
3.0870 |
3.0870 |
3.0857 |
2.5652 |
2.5652 |
| C4 |
1.5037 |
2.6074 |
2.1992 |
|
1.5099 |
1.0800 |
2.2295 |
1.0812 |
2.2256 |
2.7429 |
3.0830 |
3.4893 |
| C5 |
1.5037 |
2.6074 |
2.1992 |
1.5099 |
| 2.2295 |
1.0800 |
2.2256 |
1.0812 |
2.7429 |
3.4893 |
3.0830 |
| H6 |
2.2314 |
3.5043 |
2.4867 |
1.0800 |
2.2295 |
| 2.5194 |
1.8212 |
3.1035 |
3.7757 |
3.8130 |
4.3583 |
| H7 |
2.2314 |
3.5043 |
2.4867 |
2.2295 |
1.0800 |
2.5194 |
| 3.1035 |
1.8212 |
3.7757 |
4.3583 |
3.8130 |
| H8 |
2.2196 |
2.7747 |
3.0870 |
1.0812 |
2.2256 |
1.8212 |
3.1035 |
| 2.5064 |
2.5343 |
3.1354 |
3.7768 |
| H9 |
2.2196 |
2.7747 |
3.0870 |
2.2256 |
1.0812 |
3.1035 |
1.8212 |
2.5064 |
| 2.5343 |
3.7768 |
3.1354 |
| H10 |
2.1483 |
1.0918 |
3.0857 |
2.7429 |
2.7429 |
3.7757 |
3.7757 |
2.5343 |
2.5343 |
| 1.7655 |
1.7655 |
| H11 |
2.1584 |
1.0914 |
2.5652 |
3.0830 |
3.4893 |
3.8130 |
4.3583 |
3.1354 |
3.7768 |
1.7655 |
| 1.7687 |
| H12 |
2.1584 |
1.0914 |
2.5652 |
3.4893 |
3.0830 |
4.3583 |
3.8130 |
3.7768 |
3.1354 |
1.7655 |
1.7687 |
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Maximum atom distance is 4.3583Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
114.970 |
|
C2 |
C1 |
C4 |
119.833 |
|
C3 |
C1 |
C4 |
115.549 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.312 |
|
C1 |
C2 |
H11 |
111.141 |
|
C1 |
C2 |
H12 |
111.141 |
|
C1 |
C4 |
H5 |
59.863 |
|
C1 |
C4 |
H6 |
118.539 |
|
C1 |
C4 |
H8 |
117.402 |
|
C1 |
H5 |
C4 |
59.863 |
|
C1 |
H5 |
H7 |
118.539 |
|
C1 |
H5 |
H9 |
117.402 |
|
C2 |
C1 |
H5 |
119.833 |
|
C3 |
C1 |
H5 |
115.549 |
|
C4 |
C1 |
H5 |
60.273 |
|
C4 |
H5 |
H7 |
117.864 |
|
C4 |
H5 |
H9 |
117.440 |
|
H5 |
C4 |
H6 |
117.864 |
|
H5 |
C4 |
H8 |
117.440 |
|
H6 |
C4 |
H8 |
114.852 |
|
H7 |
H5 |
H9 |
114.852 |
|
H10 |
C2 |
H11 |
107.938 |
|
H10 |
C2 |
H12 |
107.938 |
|
H11 |
C2 |
H12 |
108.249 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.