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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

BLYP/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5064 -0.5484 0.1416   -1.4880 -0.5982 0.1348
C2 -0.6514 0.6720 -0.2988   -0.6702 0.6402 -0.3257
C3 0.7727 0.5933 0.2946   0.7466 0.6281 0.2896
O4 1.3506 -0.6665 -0.2290   1.3767 -0.6233 -0.1920
H5 -2.4807 -0.5625 -0.3735   -2.4533 -0.6607 -0.3935
H6 -1.6873 -0.5221 1.2307   -1.6861 -0.5500 1.2201
H7 -0.9484 -1.4646 -0.0997   -0.8942 -1.4998 -0.0742
H8 -0.5587 0.6834 -1.3983   -0.5614 0.6262 -1.4237
H9 -1.1203 1.6204 0.0171   -1.1772 1.5790 -0.0418
H10 0.7073 0.5941 1.4030   0.6645 0.6555 1.3966
H11 1.3617 1.4811 -0.0159   1.3084 1.5281 -0.0360
H12 2.2321 -0.7994 0.2435   2.2551 -0.7122 0.2962
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5538 2.5536 2.8834 1.1022 1.1043 1.0996 2.1878 2.2064 2.7923 3.5171 3.7483
C2 1.5538 1.5447 2.4092 2.2082 2.1996 2.1663 1.1035 1.1041 2.1790 2.1879 3.2823
C3 2.5536 1.5447 1.4816 3.5166 2.8586 2.7115 2.1556 2.1714 1.1103 1.1098 2.0179
O4 2.8834 2.4092 1.4816 3.8355 3.3735 2.4370 2.6144 3.3757 2.1602 2.1581 1.0089
H5 1.1022 2.2082 3.5166 3.8355 1.7901 1.7991 2.5093 2.6016 3.8285 4.3667 4.7589
H6 1.1043 2.1996 2.8586 3.3735 1.7901 1.7901 3.1045 2.5267 2.6476 3.8553 4.0513
H7 1.0996 2.1663 2.7115 2.4370 1.7991 1.7901 2.5400 3.0920 3.0394 3.7444 3.2673
H8 2.1878 1.1035 2.1556 2.6144 2.5093 3.1045 2.5400 1.7879 3.0754 2.4971 3.5612
H9 2.2064 1.1041 2.1714 3.3757 2.6016 2.5267 3.0920 1.7879 2.5127 2.4861 4.1406
H10 2.7923 2.1790 1.1103 2.1602 3.8285 2.6476 3.0394 3.0754 2.5127 1.7967 2.3688
H11 3.5171 2.1879 1.1098 2.1581 4.3667 3.8553 3.7444 2.4971 2.4861 1.7967 2.4546
H12 3.7483 3.2823 2.0179 1.0089 4.7589 4.0513 3.2673 3.5612 4.1406 2.3688 2.4546
Maximum atom distance is 4.7589Å 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 110.999 C2 C3 O4 105.499
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.676 C1 C2 H9 111.090
C2 C1 H5 111.348 C2 C1 H6 110.547
C2 C1 H7 108.237 C2 C3 H10 109.217
C2 C3 H11 109.940 C3 C2 H8 107.810
C3 C2 H9 108.990 C3 O4 H12 106.697
O4 C3 H10 112.112 O4 C3 H11 111.979
H5 C1 H6 108.445 H5 C1 H7 109.592
H6 C1 H7 108.631 H8 C2 H9 108.175
H10 C3 H11 108.056

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