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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

HSEh1PBE/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0013 0.0304 0.3885   0.0067 0.0215 0.3891
C2 -1.2227 -0.7415 -0.1104   1.0904 -0.9222 -0.1322
C3 1.2970 -0.6011 -0.0940   -1.3757 -0.3872 -0.1000
O4 0.0171 1.3793 -0.1643   0.2002 1.3680 -0.1352
H5 -0.0081 0.0525 1.4906   0.0188 0.0184 1.4913
H6 -2.1534 -0.2769 0.2400   2.0833 -0.6176 0.2233
H7 -1.2213 -0.7373 -1.2055   1.0878 -0.8943 -1.2269
H8 -1.2037 -1.7773 0.2454   0.9091 -1.9495 0.2019
H9 2.1460 0.0048 0.2359   -2.1180 0.3376 0.2467
H10 1.4035 -1.6190 0.2940   -1.6406 -1.3837 0.2670
H11 1.2944 -0.6260 -1.1885   -1.3788 -0.3886 -1.1949
H12 -0.8325 1.8179 0.0980   1.1086 1.6616 0.1320
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5286 1.5222 1.4579 1.1023 2.1791 2.1491 2.1758 2.1528 2.1686 2.1440 1.9926
C2 1.5286 2.5237 2.4572 2.1608 1.0977 1.0951 1.0953 3.4677 2.7983 2.7407 2.5974
C3 1.5222 2.5237 2.3590 2.1544 3.4817 2.7561 2.7843 1.0939 1.0945 1.0948 3.2285
O4 1.4579 2.4572 2.3590 2.1212 2.7599 2.6641 3.4091 2.5655 3.3350 2.5887 0.9914
H5 1.1023 2.1608 2.1544 2.1212 2.5050 3.0602 2.5156 2.4934 2.4937 3.0553 2.3949
H6 2.1791 1.0977 3.4817 2.7599 2.5050 1.7806 1.7757 4.3086 3.8021 3.7483 2.4806
H7 2.1491 1.0951 2.7561 2.6641 3.0602 1.7806 1.7852 3.7372 3.1489 2.5181 2.8947
H8 2.1758 1.0953 2.7843 3.4091 2.5156 1.7757 1.7852 3.7942 2.6125 3.1019 3.6173
H9 2.1528 3.4677 1.0939 2.5655 2.4934 4.3086 3.7372 3.7942 1.7864 1.7754 3.4896
H10 2.1686 2.7983 1.0945 3.3350 2.4937 3.8021 3.1489 2.6125 1.7864 1.7877 4.1049
H11 2.1440 2.7407 1.0948 2.5887 3.0553 3.7483 2.5181 3.1019 1.7754 1.7877 3.4859
H12 1.9926 2.5974 3.2285 0.9914 2.3949 2.4806 2.8947 3.6173 3.4896 4.1049 3.4859
Maximum atom distance is 4.3086Å 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 111.626 C2 C1 O4 110.701
C3 C1 O4 104.650
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.072 C1 C2 H7 108.870
C1 C2 H8 110.955 C1 C3 H9 109.668
C1 C3 H10 110.882 C1 C3 H11 108.919
C1 O4 H12 107.353 C2 C1 H5 109.358
C3 C1 H5 109.300 O4 C1 H5 111.141
H6 C2 H7 108.587 H6 C2 H8 108.135
H7 C2 H8 109.173 H9 C3 H10 109.435
H9 C3 H11 108.418 H10 C3 H11 109.478

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