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Geometry for CH3CHOHCH3 (Isopropyl alcohol) 1A C1

1910171554
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 INChIKey=KFZMGEQAYNKOFK-UHFFFAOYSA-N

MP2/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0388 0.3771   0.0096 0.0291 0.3778
C2 -1.2269 -0.7582 -0.1069   1.0080 -1.0289 -0.1309
C3 1.3189 -0.5903 -0.0899   -1.4224 -0.2530 -0.0947
O4 -0.0053 1.3818 -0.1726   0.3380 1.3434 -0.1425
H5 -0.0095 0.0963 1.4855   0.0334 0.0577 1.4872
H6 -2.1678 -0.2761 0.2196   2.0376 -0.7950 0.2003
H7 -1.2245 -0.8136 -1.2101   0.9915 -1.0571 -1.2349
H8 -1.2107 -1.7853 0.3030   0.7450 -2.0308 0.2567
H9 2.1726 0.0154 0.2582   -2.1047 0.5325 0.2718
H10 1.4192 -1.6156 0.3083   -1.7665 -1.2327 0.2818
H11 1.3407 -0.6293 -1.1933   -1.4537 -0.2608 -1.1985
H12 -0.8296 1.8128 0.1279   1.2421 1.5562 0.1622
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5411 1.5341 1.4512 1.1100 2.1963 2.1783 2.1906 2.1759 2.1808 2.1703 1.9742
C2 1.5411 2.5515 2.4651 2.1791 1.1065 1.1045 1.1060 3.5055 2.8124 2.7911 2.6121
C3 1.5341 2.5515 2.3769 2.1721 3.5146 2.7881 2.8251 1.1031 1.1045 1.1043 3.2309
O4 1.4512 2.4651 2.3769 2.0980 2.7530 2.7171 3.4220 2.6068 3.3533 2.6265 0.9775
H5 1.1100 2.1791 2.1721 2.0980 2.5298 3.0936 2.5263 2.5048 2.5214 3.0864 2.3371
H6 2.1963 1.1065 3.5146 2.7530 2.5298 1.7952 1.7892 4.3504 3.8300 3.7989 2.4824
H7 2.1783 1.1045 2.7881 2.7171 3.0936 1.7952 1.7982 3.7925 3.1524 2.5719 2.9739
H8 2.1906 1.1060 2.8251 3.4220 2.5263 1.7892 1.7982 3.8329 2.6354 3.1757 3.6225
H9 2.1759 3.5055 1.1031 2.6068 2.5048 4.3504 3.7925 3.8329 1.7973 1.7930 3.5015
H10 2.1808 2.8124 1.1045 3.3533 2.5214 3.8300 3.1524 2.6354 1.7973 1.7983 4.1041
H11 2.1703 2.7911 1.1043 2.6265 3.0864 3.7989 2.5719 3.1757 1.7930 1.7983 3.5242
H12 1.9742 2.6121 3.2309 0.9775 2.3371 2.4824 2.9739 3.6225 3.5015 4.1041 3.5242
Maximum atom distance is 4.3504Å between atoms H6 and H9.
picture of Isopropyl alcohol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 C3 112.136 C2 C1 O4 110.901
C3 C1 O4 105.507
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.037 C1 C2 H7 109.744
C1 C2 H8 110.620 C1 C3 H9 110.123
C1 C3 H10 110.423 C1 C3 H11 109.613
C1 O4 H12 107.138 C2 C1 H5 109.491
C3 C1 H5 109.428 O4 C1 H5 109.282
H6 C2 H7 108.569 H6 C2 H8 107.930
H7 C2 H8 108.876 H9 C3 H10 109.007
H9 C3 H11 108.630 H10 C3 H11 109.009

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