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Geometry for C3H7OH (1-Propanol) 1A C1

1910171554
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 INChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N

QCISD/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5025 -0.5485 0.1404   1.5183 -0.4914 0.1772
C2 -0.6497 0.6729 -0.2990   0.6304 0.6856 -0.3111
C3 0.7705 0.5919 0.2961   -0.7945 0.5735 0.2674
O4 1.3467 -0.6632 -0.2255   -1.3197 -0.7162 -0.2227
H5 -2.4875 -0.5412 -0.3472   2.5093 -0.4647 -0.2974
H6 -1.6527 -0.5366 1.2310   1.6524 -0.4410 1.2688
H7 -0.9648 -1.4640 -0.1307   1.0163 -1.4328 -0.0726
H8 -0.5567 0.6856 -1.3944   0.5527 0.6617 -1.4074
H9 -1.1218 1.6148 0.0192   1.0652 1.6527 -0.0160
H10 0.7081 0.5825 1.3985   -0.7476 0.5999 1.3703
H11 1.3661 1.4687 -0.0108   -1.4154 1.4193 -0.0743
H12 2.2269 -0.8013 0.2137   -2.2008 -0.8713 0.2090
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5531 2.5478 2.8749 1.0991 1.1009 1.0958 2.1848 2.1999 2.7836 3.5101 3.7387
C2 1.5531 1.5419 2.4034 2.2031 2.1931 2.1665 1.0994 1.1006 2.1756 2.1863 3.2727
C3 2.5478 1.5419 1.4763 3.5089 2.8318 2.7240 2.1512 2.1687 1.1042 1.1035 2.0171
O4 2.8749 2.4034 1.4763 3.8381 3.3368 2.4481 2.6093 3.3679 2.1441 2.1428 0.9933
H5 1.0991 2.2031 3.5089 3.8381 1.7854 1.7936 2.5158 2.5783 3.8108 4.3592 4.7547
H6 1.1009 2.1931 2.8318 3.3368 1.7854 1.7854 3.0964 2.5256 2.6180 3.8310 4.0195
H7 1.0958 2.1665 2.7240 2.4481 1.7936 1.7854 2.5266 3.0864 3.0537 3.7481 3.2779
H8 2.1848 1.0994 2.1512 2.6093 2.5158 3.0964 2.5266 1.7835 3.0676 2.4949 3.5419
H9 2.1999 1.1006 2.1687 3.3679 2.5783 2.5256 3.0864 1.7835 2.5132 2.4923 4.1338
H10 2.7836 2.1756 1.1042 2.1441 3.8108 2.6180 3.0537 3.0676 2.5132 1.7900 2.3717
H11 3.5101 2.1863 1.1035 2.1428 4.3592 3.8310 3.7481 2.4949 2.4923 1.7900 2.4381
H12 3.7387 3.2727 2.0171 0.9933 4.7547 4.0195 3.2779 3.5419 4.1338 2.3717 2.4381
Maximum atom distance is 4.7547Å between atoms H5 and H12.
picture of 1-Propanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 110.808 C2 C3 O4 105.532
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.722 C1 C2 H9 110.839
C2 C1 H5 111.179 C2 C1 H6 110.283
C2 C1 H7 108.514 C2 C3 H10 109.495
C2 C3 H11 110.370 C3 C2 H8 107.892
C3 C2 H9 109.170 C3 O4 H12 107.924
O4 C3 H10 111.566 O4 C3 H11 111.507
H5 C1 H6 108.494 H5 C1 H7 109.603
H6 C1 H7 108.734 H8 C2 H9 108.328
H10 C3 H11 108.352

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