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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

MP2/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5131 -0.5196 0.1302   -1.4958 -0.5687 0.1247
C2 -0.6308 0.6520 -0.2891   -0.6490 0.6216 -0.3148
C3 0.7665 0.5476 0.2924   0.7430 0.5818 0.2873
O4 1.3503 -0.6406 -0.2203   1.3747 -0.5985 -0.1854
H5 -2.5074 -0.4459 -0.3122   -2.4858 -0.5418 -0.3323
H6 -1.6304 -0.5470 1.2159   -1.6270 -0.5712 1.2092
H7 -1.0642 -1.4612 -0.1833   -1.0103 -1.5019 -0.1573
H8 -0.5451 0.6882 -1.3782   -0.5496 0.6317 -1.4033
H9 -1.0722 1.5995 0.0321   -1.1274 1.5612 -0.0252
H10 0.7079 0.5174 1.3890   0.6703 0.5787 1.3834
H11 1.3579 1.4290 0.0138   1.3072 1.4756 -0.0074
H12 2.2150 -0.7359 0.1845   2.2365 -0.6526 0.2329
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5255 2.5224 2.8874 1.0907 1.0923 1.0892 2.1613 2.1668 2.7555 3.4719 3.7348
C2 1.5255 1.5171 2.3665 2.1744 2.1684 2.1598 1.0930 1.0935 2.1509 2.1565 3.2015
C3 2.5224 1.5171 1.4197 3.4744 2.7922 2.7592 2.1287 2.1343 1.0985 1.0974 1.9384
O4 2.8874 2.3665 1.4197 3.8637 3.3100 2.5505 2.5883 3.3091 2.0840 2.0828 0.9595
H5 1.0907 2.1744 3.4744 3.8637 1.7648 1.7692 2.5046 2.5224 3.7630 4.3084 4.7573
H6 1.0923 2.1684 2.7922 3.3100 1.7648 1.7646 3.0713 2.5141 2.5749 3.7788 3.9858
H7 1.0892 2.1598 2.7592 2.5505 1.7692 1.7646 2.5134 3.0683 3.0866 3.7761 3.3786
H8 2.1613 1.0930 2.1287 2.5883 2.5046 3.0713 2.5134 1.7599 3.0425 2.4715 3.4769
H9 2.1668 1.0935 2.1343 3.3091 2.5224 2.5141 3.0683 1.7599 2.4862 2.4361 4.0352
H10 2.7555 2.1509 1.0985 2.0840 3.7630 2.5749 3.0866 3.0425 2.4862 1.7733 2.3006
H11 3.4719 2.1565 1.0974 2.0828 4.3084 3.7788 3.7761 2.4715 2.4361 1.7733 2.3347
H12 3.7348 3.2015 1.9384 0.9595 4.7573 3.9858 3.3786 3.4769 4.0352 2.3006 2.3347
Maximum atom distance is 4.7573Å 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 111.994 C2 C3 O4 107.331
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.158 C1 C2 H9 110.565
C2 C1 H5 111.338 C2 C1 H6 110.764
C2 C1 H7 110.270 C2 C3 H10 109.596
C2 C3 H11 110.108 C3 C2 H8 108.183
C3 C2 H9 108.591 C3 O4 H12 107.539
O4 C3 H10 111.061 O4 C3 H11 111.036
H5 C1 H6 107.879 H5 C1 H7 108.503
H6 C1 H7 107.977 H8 C2 H9 107.196
H10 C3 H11 107.716

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