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 CH3CHCH3 (Isopropyl radical) 2A C2

1910171554
InChI=1S/C3H7/c1-3-2/h3H,1-2H3 INChIKey=HNUALPPJLMYHDK-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 -0.0160 0.5448 0.0000   -0.0415 0.5432 -0.0160
C2 -0.0160 -0.2007 1.3009   1.3124 -0.1009 -0.0160
C3 -0.0160 -0.2007 -1.3009   -1.2818 -0.2993 -0.0160
H4 0.3632 1.5540 0.0000   -0.1185 1.5494 0.3632
H5 -0.7604 -0.9934 1.2993   1.3713 -0.8914 -0.7604
H6 -0.7604 -0.9934 -1.2993   -1.2198 -1.0896 -0.7604
H7 0.9502 -0.6719 1.4949   1.5418 -0.5560 0.9502
H8 -0.2279 0.4582 2.1369   2.0958 0.6198 -0.2279
H9 0.9502 -0.6719 -1.4949   -1.4393 -0.7840 0.9502
H10 -0.2279 0.4582 -2.1369   -2.1656 0.2939 -0.2279
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10
C1 1.4994 1.4994 1.0780 2.1467 2.1467 2.1561 2.1492 2.1561 2.1492
C2 1.4994 2.6018 2.2170 1.0874 2.8184 1.0923 1.0854 2.9953 3.5068
C3 1.4994 2.6018 2.2170 2.8184 1.0874 2.9953 3.5068 1.0923 1.0854
H4 1.0780 2.2170 2.2170 3.0724 3.0724 2.7448 2.4732 2.7448 2.4732
H5 2.1467 1.0874 2.8184 3.0724 2.5986 1.7515 1.7585 3.2920 3.7681
H6 2.1467 2.8184 1.0874 3.0724 2.5986 3.2920 3.7681 1.7515 1.7585
H7 2.1561 1.0923 2.9953 2.7448 1.7515 3.2920 1.7542 2.9898 3.9819
H8 2.1492 1.0854 3.5068 2.4732 1.7585 3.7681 1.7542 3.9819 4.2739
H9 2.1561 2.9953 1.0923 2.7448 3.2920 1.7515 2.9898 3.9819 1.7542
H10 2.1492 3.5068 1.0854 2.4732 3.7681 1.7585 3.9819 4.2739 1.7542
Maximum atom distance is 4.2739Å between atoms H8 and H10.
picture of Isopropyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 C3 120.364
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.174 C1 C2 H7 111.629
C1 C2 H8 111.495 C1 C3 H6 111.174
C1 C3 H9 111.629 C1 C3 H10 111.495
C2 C1 H4 117.741 C3 C1 H4 117.741
H5 C2 H7 106.939 H5 C2 H8 108.059
H6 C3 H9 106.939 H6 C3 H10 108.059
H7 C2 H8 107.323 H9 C3 H10 107.323

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