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' CS

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

MP3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.4434 1.2280 0.0000   1.8916 0.1153 0.0000
C2 0.0000 0.7373 0.0000   0.5110 -0.5314 0.0000
C3 0.0944 -0.7761 0.0000   -0.6060 0.4940 0.0000
O4 1.4721 -1.1234 0.0000   -1.8398 -0.2105 0.0000
H5 -1.4848 2.3150 0.0000   2.6748 -0.6396 0.0000
H6 -1.9788 0.8739 0.8805   2.0321 0.7416 0.8805
H7 -1.9788 0.8739 -0.8805   2.0321 0.7416 -0.8805
H8 0.5293 1.1133 0.8755   0.3901 -1.1694 0.8755
H9 0.5293 1.1133 -0.8755   0.3901 -1.1694 -0.8755
H10 -0.4156 -1.1779 0.8828   -0.5168 1.1371 0.8828
H11 -0.4156 -1.1779 -0.8828   -0.5168 1.1371 -0.8828
H12 1.5324 -2.0809 0.0000   -2.5469 0.4379 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5245 2.5261 3.7455 1.0878 1.0896 1.0896 2.1613 2.1613 2.7611 2.7611 4.4502
C2 1.5245 1.5163 2.3726 2.1665 2.1702 2.1702 1.0900 1.0900 2.1493 2.1493 3.2078
C3 2.5261 1.5163 1.4207 3.4711 2.7921 2.7921 2.1273 2.1273 1.0958 1.0958 1.9417
O4 3.7455 2.3726 1.4207 4.5349 4.0833 4.0833 2.5804 2.5804 2.0846 2.0846 0.9594
H5 1.0878 2.1665 3.4711 4.5349 1.7595 1.7595 2.5034 2.5034 3.7579 3.7579 5.3317
H6 1.0896 2.1702 2.7921 4.0833 1.7595 1.7609 2.5195 3.0711 2.5794 3.1245 4.6727
H7 1.0896 2.1702 2.7921 4.0833 1.7595 1.7609 3.0711 2.5195 3.1245 2.5794 4.6727
H8 2.1613 1.0900 2.1273 2.5804 2.5034 2.5195 3.0711 1.7510 2.4784 3.0387 3.4606
H9 2.1613 1.0900 2.1273 2.5804 2.5034 3.0711 2.5195 1.7510 3.0387 2.4784 3.4606
H10 2.7611 2.1493 1.0958 2.0846 3.7579 2.5794 3.1245 2.4784 3.0387 1.7655 2.3215
H11 2.7611 2.1493 1.0958 2.0846 3.7579 3.1245 2.5794 3.0387 2.4784 1.7655 2.3215
H12 4.4502 3.2078 1.9417 0.9594 5.3317 4.6727 4.6727 3.4606 3.4606 2.3215 2.3215
Maximum atom distance is 5.3317Å 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 112.348 C2 C3 O4 107.722
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.409 C1 C2 H9 110.409
C2 C1 H5 110.957 C2 C1 H6 111.138
C2 C1 H7 111.138 C2 C3 H10 109.689
C2 C3 H11 109.689 C3 C2 H8 108.307
C3 C2 H9 108.307 C3 O4 H12 107.755
O4 C3 H10 111.205 O4 C3 H11 111.205
H5 C1 H6 107.821 H5 C1 H7 107.821
H6 C1 H7 107.812 H8 C2 H9 106.873
H10 C3 H11 107.331

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