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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

B3PW91/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5371 -0.5129 0.1284   1.5513 -0.4566 0.1654
C2 -0.6316 0.6418 -0.2854   0.6140 0.6533 -0.2975
C3 0.7711 0.5408 0.2891   -0.7927 0.5234 0.2612
O4 1.3757 -0.6357 -0.2211   -1.3505 -0.6883 -0.2189
H5 -2.5273 -0.4377 -0.3472   2.5452 -0.3633 -0.2991
H6 -1.6909 -0.5285 1.2207   1.6897 -0.4323 1.2596
H7 -1.0885 -1.4750 -0.1597   1.1391 -1.4419 -0.0975
H8 -0.5487 0.6795 -1.3857   0.5458 0.6532 -1.3994
H9 -1.0666 1.6063 0.0301   1.0121 1.6414 -0.0074
H10 0.7164 0.5162 1.3980   -0.7533 0.5360 1.3710
H11 1.3524 1.4434 0.0104   -1.3996 1.3967 -0.0542
H12 2.2337 -0.7367 0.2091   -2.2108 -0.8044 0.2028
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5247 2.5425 2.9363 1.1011 1.1031 1.1000 2.1660 2.1730 2.7838 3.4915 3.7784
C2 1.5247 1.5192 2.3802 2.1825 2.1818 2.1693 1.1041 1.1040 2.1603 2.1602 3.2179
C3 2.5425 1.5192 1.4177 3.4989 2.8412 2.7790 2.1369 2.1399 1.1105 1.1092 1.9436
O4 2.9363 2.3802 1.4177 3.9101 3.3902 2.6039 2.6056 3.3247 2.0936 2.0921 0.9651
H5 1.1011 2.1825 3.4989 3.9101 1.7794 1.7836 2.4983 2.5405 3.8050 4.3266 4.8028
H6 1.1031 2.1818 2.8412 3.3902 1.7794 1.7788 3.0915 2.5228 2.6302 3.8229 4.0582
H7 1.1000 2.1693 2.7790 2.6039 1.7836 1.7788 2.5370 3.0872 3.1064 3.8085 3.4232
H8 2.1660 1.1041 2.1369 2.6056 2.4983 3.0915 2.5370 1.7697 3.0621 2.4794 3.5058
H9 2.1730 1.1040 2.1399 3.3247 2.5405 2.5228 3.0872 1.7697 2.4977 2.4245 4.0513
H10 2.7838 2.1603 1.1105 2.0936 3.8050 2.6302 3.1064 3.0621 2.4977 1.7859 2.2990
H11 3.4915 2.1602 1.1092 2.0921 4.3266 3.8229 3.8085 2.4794 2.4245 1.7859 2.3598
H12 3.7784 3.2179 1.9436 0.9651 4.8028 4.0582 3.4232 3.5058 4.0513 2.2990 2.3598
Maximum atom distance is 4.8028Å 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 113.286 C2 C3 O4 108.231
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.932 C1 C2 H9 110.489
C2 C1 H5 111.415 C2 C1 H6 111.235
C2 C1 H7 110.433 C2 C3 H10 109.493
C2 C3 H11 109.557 C3 C2 H8 108.051
C3 C2 H9 108.287 C3 O4 H12 107.791
O4 C3 H10 111.223 O4 C3 H11 111.183
H5 C1 H6 107.660 H5 C1 H7 108.262
H6 C1 H7 107.688 H8 C2 H9 106.539
H10 C3 H11 107.138

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