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Geometry for C3H8O2 (1,3-Propanediol) 1A C1

1910171554
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 INChIKey=YPFDHNVEDLHUCE-UHFFFAOYSA-N

HF/CEP-121G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0188 1.0300 -0.3453   1.0300 -0.3453 -0.0188
C2 1.3080 0.4623 0.1564   0.4623 0.1564 1.3080
C3 -1.2539 0.4051 0.3201   0.4051 0.3201 -1.2539
H4 -0.0911 0.8952 -1.4218   0.8952 -1.4218 -0.0911
H5 -0.0132 2.1018 -0.1486   2.1018 -0.1486 -0.0132
O6 1.3208 -0.9433 -0.0630   -0.9433 -0.0630 1.3208
O7 -1.5451 -0.8901 -0.1523   -0.8901 -0.1523 -1.5451
H8 2.1290 -1.3124 0.2636   -1.3124 0.2636 2.1290
H9 -0.7516 -1.4081 -0.1129   -1.4081 -0.1129 -0.7516
H10 2.1383 0.9292 -0.3713   0.9292 -0.3713 2.1383
H11 1.4238 0.6699 1.2205   0.6699 1.2205 1.4238
H12 -1.1251 0.3983 1.4050   0.3983 1.4050 -1.1251
H13 -2.1282 1.0090 0.1009   1.0090 0.1009 -2.1282
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 O6 O7 H8 H9 H10 H11 H12 H13
C1 1.5279 1.5358 1.0873 1.0898 2.4016 2.4604 3.2358 2.5564 2.1597 2.1593 2.1648 2.1562
C2 1.5279 2.5677 2.1530 2.1276 1.4226 3.1724 1.9583 2.7951 1.0890 1.0904 2.7355 3.4799
C3 1.5358 2.5677 2.1509 2.1536 2.9315 1.4091 3.7943 1.9306 3.5014 2.8374 1.0925 1.0850
H4 1.0873 2.1530 2.1509 1.7559 2.6869 2.6293 3.5556 2.7303 2.4647 3.0541 3.0507 2.5458
H5 1.0898 2.1276 2.1536 1.7559 3.3256 3.3613 4.0517 3.5869 2.4604 2.4474 2.5597 2.3937
O6 2.4016 1.4226 2.9315 2.6869 3.3256 2.8678 0.9466 2.1245 2.0663 2.0641 3.1524 3.9666
O7 2.4604 3.1724 1.4091 2.6293 3.3613 2.8678 3.7216 0.9484 4.1141 3.6239 2.0644 2.0026
H8 3.2358 1.9583 3.7943 3.5556 4.0517 0.9466 3.7216 2.9067 2.3298 2.3115 3.8495 4.8517
H9 2.5564 2.7951 1.9306 2.7303 3.5869 2.1245 0.9484 2.9067 3.7258 3.2906 2.3888 2.7897
H10 2.1597 1.0890 3.5014 2.4647 2.4604 2.0663 4.1141 2.3298 3.7258 1.7640 3.7533 4.2933
H11 2.1593 1.0904 2.8374 3.0541 2.4474 2.0641 3.6239 2.3115 3.2906 1.7640 2.5699 3.7397
H12 2.1648 2.7355 1.0925 3.0507 2.5597 3.1524 2.0644 3.8495 2.3888 3.7533 2.5699 1.7550
H13 2.1562 3.4799 1.0850 2.5458 2.3937 3.9666 2.0026 4.8517 2.7897 4.2933 3.7397 1.7550
Maximum atom distance is 4.8517Å between atoms H8 and H13.
picture of 1,3-Propanediol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O6 108.921 C1 C3 O7 113.262
C2 C1 C3 113.886
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.102 C1 C2 H11 109.993
C1 C3 H12 109.753 C1 C3 H13 109.515
C2 C1 H4 109.679 C2 C1 H5 107.559
C2 O6 H8 109.863 C3 C1 H4 108.971
C3 C1 H5 109.032 C3 O7 H9 108.371
H4 C1 H5 107.518 O6 C2 H10 110.000
O6 C2 H11 109.738 O7 C3 H12 110.583
O7 C3 H13 106.099 H10 C2 H11 108.079
H12 C3 H13 107.405

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