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Geometry for CH3CHCH3 (Isopropyl radical) 2A C2

1910171554
InChI=1S/C3H7/c1-3-2/h3H,1-2H3 INChIKey=HNUALPPJLMYHDK-UHFFFAOYSA-N

TPSSh/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0107 0.5355 0.0000   -0.0267 0.5349 -0.0107
C2 -0.0107 -0.1980 1.2967   1.3049 -0.1332 -0.0107
C3 -0.0107 -0.1980 -1.2967   -1.2852 -0.2623 -0.0107
H4 0.2197 1.5955 0.0000   -0.0794 1.5935 0.2197
H5 -0.7536 -1.0037 1.2996   1.3480 -0.9377 -0.7536
H6 -0.7536 -1.0037 -1.2996   -1.2480 -1.0671 -0.7536
H7 0.9615 -0.6767 1.4982   1.5301 -0.6012 0.9615
H8 -0.2218 0.4640 2.1388   2.1131 0.5699 -0.2218
H9 0.9615 -0.6767 -1.4982   -1.4627 -0.7504 0.9615
H10 -0.2218 0.4640 -2.1388   -2.1593 0.3569 -0.2218
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10
C1 1.4898 1.4898 1.0847 2.1471 2.1471 2.1585 2.1504 2.1585 2.1504
C2 1.4898 2.5934 2.2251 1.0959 2.8181 1.1022 1.0918 2.9976 3.5051
C3 1.4898 2.5934 2.2251 2.8181 1.0959 2.9976 3.5051 1.1022 1.0918
H4 1.0847 2.2251 2.2251 3.0646 3.0646 2.8209 2.4596 2.8209 2.4596
H5 2.1471 1.0959 2.8181 3.0646 2.5993 1.7572 1.7723 3.2979 3.7762
H6 2.1471 2.8181 1.0959 3.0646 2.5993 3.2979 3.7762 1.7572 1.7723
H7 2.1585 1.1022 2.9976 2.8209 1.7572 3.2979 1.7640 2.9965 3.9912
H8 2.1504 1.0918 3.5051 2.4596 1.7723 3.7762 1.7640 3.9912 4.2777
H9 2.1585 2.9976 1.1022 2.8209 3.2979 1.7572 2.9965 3.9912 1.7640
H10 2.1504 3.5051 1.0918 2.4596 3.7762 1.7723 3.9912 4.2777 1.7640
Maximum atom distance is 4.2777Å 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 121.006
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.365 C1 C2 H7 111.899
C1 C2 H8 111.890 C1 C3 H6 111.365
C1 C3 H9 111.899 C1 C3 H10 111.890
C2 C1 H4 118.760 C3 C1 H4 118.760
H5 C2 H7 106.150 H5 C2 H8 108.218
H6 C3 H9 106.150 H6 C3 H10 108.218
H7 C2 H8 107.026 H9 C3 H10 107.026

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