return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H7OH (1-Propanol) 1A C1

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

B3LYP/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5443 -0.5158 0.1290   -1.5277 -0.5645 0.1233
C2 -0.6348 0.6435 -0.2884   -0.6522 0.6135 -0.3140
C3 0.7718 0.5446 0.2909   0.7489 0.5783 0.2857
O4 1.3832 -0.6388 -0.2180   1.4068 -0.5969 -0.1827
H5 -2.5383 -0.4207 -0.3223   -2.5180 -0.5156 -0.3431
H6 -1.6731 -0.5434 1.2185   -1.6704 -0.5671 1.2114
H7 -1.1161 -1.4729 -0.1825   -1.0631 -1.5145 -0.1564
H8 -0.5533 0.6803 -1.3824   -0.5569 0.6235 -1.4074
H9 -1.0691 1.6010 0.0298   -1.1229 1.5638 -0.0277
H10 0.7181 0.5173 1.3927   0.6811 0.5788 1.3870
H11 1.3532 1.4385 0.0110   1.3036 1.4836 -0.0111
H12 2.2573 -0.7234 0.1910   2.2776 -0.6405 0.2396
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5315 2.5525 2.9506 1.0958 1.0974 1.0938 2.1672 2.1718 2.7898 3.4970 3.8078
C2 1.5315 1.5244 2.3920 2.1811 2.1811 2.1730 1.0976 1.0985 2.1616 2.1619 3.2346
C3 2.5525 1.5244 1.4259 3.5021 2.8323 2.8033 2.1387 2.1385 1.1035 1.1024 1.9556
O4 2.9506 2.3920 1.4259 3.9290 3.3784 2.6350 2.6164 3.3305 2.0912 2.0901 0.9688
H5 1.0958 2.1811 3.5021 3.9290 1.7713 1.7747 2.5052 2.5239 3.7981 4.3257 4.8325
H6 1.0974 2.1811 2.8323 3.3784 1.7713 1.7712 3.0847 2.5251 2.6217 3.8137 4.0665
H7 1.0938 2.1730 2.8033 2.6350 1.7747 1.7712 2.5283 3.0816 3.1315 3.8224 3.4758
H8 2.1672 1.0976 2.1387 2.6164 2.5052 3.0847 2.5283 1.7630 3.0568 2.4801 3.5136
H9 2.1718 1.0985 2.1385 3.3305 2.5239 2.5251 3.0816 1.7630 2.4952 2.4278 4.0612
H10 2.7898 2.1616 1.1035 2.0912 3.7981 2.6217 3.1315 3.0568 2.4952 1.7779 2.3135
H11 3.4970 2.1619 1.1024 2.0901 4.3257 3.8137 3.8224 2.4801 2.4278 1.7779 2.3502
H12 3.8078 3.2346 1.9556 0.9688 4.8325 4.0665 3.4758 3.5136 4.0612 2.3135 2.3502
Maximum atom distance is 4.8325Å 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 113.287 C2 C3 O4 108.292
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.941 C1 C2 H9 110.250
C2 C1 H5 111.148 C2 C1 H6 111.052
C2 C1 H7 110.625 C2 C3 H10 109.641
C2 C3 H11 109.727 C3 C2 H8 108.200
C3 C2 H9 108.136 C3 O4 H12 107.976
O4 C3 H10 110.895 O4 C3 H11 110.869
H5 C1 H6 107.734 H5 C1 H7 108.292
H6 C1 H7 107.859 H8 C2 H9 106.791
H10 C3 H11 107.411

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