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 C5H10 (Cyclopropane, 1,1-dimethyl-) 1A1 C2V

1910171554
InChI=1S/C5H10/c1-5(2)3-4-5/h3-4H2,1-2H3 INChIKey=PBIJFSCPEFQXBB-UHFFFAOYSA-N

B3LYP/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1534   0.1534 0.0000 0.0000
C2 0.7644 0.0000 -1.1792   -1.1792 0.0000 0.7644
C3 -0.7644 0.0000 -1.1792   -1.1792 0.0000 -0.7644
C4 0.0000 1.2984 0.9928   0.9928 1.2984 0.0000
C5 0.0000 -1.2984 0.9928   0.9928 -1.2984 0.0000
H6 1.2774 0.9197 -1.4800   -1.4800 0.9197 1.2774
H7 1.2774 -0.9197 -1.4800   -1.4800 -0.9197 1.2774
H8 -1.2774 -0.9197 -1.4800   -1.4800 -0.9197 -1.2774
H9 -1.2774 0.9197 -1.4800   -1.4800 0.9197 -1.2774
H10 -0.8921 1.3405 1.6382   1.6382 1.3405 -0.8921
H11 -0.8921 -1.3405 1.6382   1.6382 -1.3405 -0.8921
H12 0.8921 -1.3405 1.6382   1.6382 -1.3405 0.8921
H13 0.8921 1.3405 1.6382   1.6382 1.3405 0.8921
H14 0.0000 2.1850 0.3415   0.3415 2.1850 0.0000
H15 0.0000 -2.1850 0.3415   0.3415 -2.1850 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5363 1.5363 1.5461 1.5461 2.2684 2.2684 2.2684 2.2684 2.1903 2.1903 2.1903 2.1903 2.1931 2.1931
C2 1.5363 1.5288 2.6435 2.6435 1.0952 1.0952 2.2595 2.2595 3.5326 3.5326 3.1227 3.1227 2.7697 2.7697
C3 1.5363 1.5288 2.6435 2.6435 2.2595 2.2595 1.0952 1.0952 3.1227 3.1227 3.5326 3.5326 2.7697 2.7697
C4 1.5461 2.6435 2.6435 2.5967 2.8089 3.5590 3.5590 2.8089 1.1019 2.8594 2.8594 1.1019 1.1002 3.5438
C5 1.5461 2.6435 2.6435 2.5967 3.5590 2.8089 2.8089 3.5590 2.8594 1.1019 1.1019 2.8594 3.5438 1.1002
H6 2.2684 1.0952 2.2595 2.8089 3.5590 1.8395 3.1481 2.5548 3.8219 4.4202 3.8704 3.1699 2.5594 3.8196
H7 2.2684 1.0952 2.2595 3.5590 2.8089 1.8395 2.5548 3.1481 4.4202 3.8219 3.1699 3.8704 3.8196 2.5594
H8 2.2684 2.2595 1.0952 3.5590 2.8089 3.1481 2.5548 1.8395 3.8704 3.1699 3.8219 4.4202 3.8196 2.5594
H9 2.2684 2.2595 1.0952 2.8089 3.5590 2.5548 3.1481 1.8395 3.1699 3.8704 4.4202 3.8219 2.5594 3.8196
H10 2.1903 3.5326 3.1227 1.1019 2.8594 3.8219 4.4202 3.8704 3.1699 2.6810 3.2204 1.7842 1.7863 3.8609
H11 2.1903 3.5326 3.1227 2.8594 1.1019 4.4202 3.8219 3.1699 3.8704 2.6810 1.7842 3.2204 3.8609 1.7863
H12 2.1903 3.1227 3.5326 2.8594 1.1019 3.8704 3.1699 3.8219 4.4202 3.2204 1.7842 2.6810 3.8609 1.7863
H13 2.1903 3.1227 3.5326 1.1019 2.8594 3.1699 3.8704 4.4202 3.8219 1.7842 3.2204 2.6810 1.7863 3.8609
H14 2.1931 2.7697 2.7697 1.1002 3.5438 2.5594 3.8196 3.8196 2.5594 1.7863 3.8609 3.8609 1.7863 4.3701
H15 2.1931 2.7697 2.7697 3.5438 1.1002 3.8196 2.5594 2.5594 3.8196 3.8609 1.7863 1.7863 3.8609 4.3701
Maximum atom distance is 4.4202Å between atoms H6 and H11.
picture of Cyclopropane, 1,1-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 60.160 C1 C3 C2 60.160
C2 C1 C3 59.680 C2 C1 C4 118.097
C2 C1 C5 118.097 C3 C1 C4 118.097
C3 C1 C5 118.097 C4 C1 C5 114.230
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 118.115 C1 C2 H7 118.115
C1 C3 H8 118.115 C1 C3 H9 118.115
C1 C4 H10 110.494 C1 C4 H13 110.494
C1 C4 H14 110.813 C1 C5 H11 110.494
C1 C5 H12 110.494 C1 C5 H15 110.813
C2 C3 H8 117.928 C2 C3 H9 117.928
C3 C2 H6 117.928 C3 C2 H7 117.928
H6 C2 H7 114.233 H8 C3 H9 114.233
H10 C4 H13 108.119 H10 C4 H14 108.418
H11 C5 H12 108.119 H11 C5 H15 108.418
H12 C5 H15 108.418 H13 C4 H14 108.418

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