return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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
Maximum atom distance is 4.3583Å between atoms H6 and H12.
picture of methylcyclopropane
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
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.