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Geometry for C3H5OH (Cyclopropanol) 1A C1

1910171554
InChI=1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2 INChIKey=YOXHCYXIAVIFCZ-UHFFFAOYSA-N

PBEPBEultrafine/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2358 -0.0102 0.4804   0.2369 -0.0133 0.4798
C2 0.9119 -0.7451 -0.1337   -0.9355 -0.7169 -0.1242
C3 0.8939 0.7734 -0.1389   -0.8693 0.8002 -0.1434
O4 -1.4690 -0.1115 -0.1989   1.4641 -0.1600 -0.2021
H5 -0.3148 -0.0137 1.5723   0.3192 -0.0094 1.5715
H6 1.6094 -1.2638 0.5220   -1.6472 -1.2071 0.5383
H7 0.7095 -1.2419 -1.0814   -0.7521 -1.2285 -1.0679
H8 1.5771 1.3124 0.5168   -1.5329 1.3666 0.5093
H9 0.6880 1.2572 -1.0930   -0.6512 1.2684 -1.1025
H10 -1.9373 0.7329 -0.0918   1.9594 0.6700 -0.1042
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4948 1.5079 1.4116 1.0948 2.2312 2.2022 2.2444 2.2215 1.9429
C2 1.4948 1.5186 2.4646 2.2249 1.0888 1.0890 2.2581 2.2315 3.2101
C3 1.5079 1.5186 2.5239 2.2380 2.2581 2.2324 1.0896 1.0894 2.8320
O4 1.4116 2.4646 2.5239 2.1164 3.3652 2.6082 3.4378 2.7066 0.9715
H5 1.0948 2.2249 2.2380 2.1164 2.5236 3.0984 2.5401 3.1185 2.4412
H6 2.2312 1.0888 2.2581 3.3652 2.5236 1.8388 2.5764 3.1325 4.1162
H7 2.2022 1.0890 2.2324 2.6082 3.0984 1.8388 3.1355 2.4992 3.4475
H8 2.2444 2.2581 1.0896 3.4378 2.5401 2.5764 3.1355 1.8399 3.6136
H9 2.2215 2.2315 1.0894 2.7066 3.1185 3.1325 2.4992 1.8399 2.8583
H10 1.9429 3.2101 2.8320 0.9715 2.4412 4.1162 3.4475 3.6136 2.8583
Maximum atom distance is 4.1162Å between atoms H6 and H10.
picture of Cyclopropanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 60.047 C1 C3 C2 59.192
C2 C1 C3 60.762 C2 C1 O4 115.964
C3 C1 O4 119.617
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 118.599 C1 C2 H7 116.050
C1 C3 H8 118.662 C1 C3 H9 116.669
C1 O4 H10 107.803 C2 C1 H5 117.617
C2 C3 H8 119.024 C2 C3 H9 116.696
C3 C1 H5 117.732 C3 C2 H6 119.073
C3 C2 H7 116.807 O4 C1 H5 114.627
H6 C2 H7 115.203 H8 C3 H9 115.210

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