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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/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0188 1.0299 -0.3379   1.0299 -0.3379 -0.0188
C2 1.2997 0.4573 0.1512   0.4573 0.1512 1.2997
C3 -1.2453 0.3995 0.3180   0.3995 0.3180 -1.2453
H4 -0.0946 0.9009 -1.4132   0.9009 -1.4132 -0.0946
H5 -0.0121 2.0993 -0.1387   2.0993 -0.1387 -0.0121
O6 1.2976 -0.9372 -0.0574   -0.9372 -0.0574 1.2976
O7 -1.5207 -0.8851 -0.1546   -0.8851 -0.1546 -1.5207
H8 2.0977 -1.3208 0.2501   -1.3208 0.2501 2.0977
H9 -0.7338 -1.3997 -0.1184   -1.3997 -0.1184 -0.7338
H10 2.1279 0.9147 -0.3840   0.9147 -0.3840 2.1279
H11 1.4280 0.6724 1.2106   0.6724 1.2106 1.4280
H12 -1.1211 0.3943 1.4019   0.3943 1.4019 -1.1211
H13 -2.1214 0.9967 0.0999   0.9967 0.0999 -2.1214
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 O6 O7 H8 H9 H10 H11 H12 H13
C1 1.5184 1.5271 1.0856 1.0878 2.3835 2.4406 3.2173 2.5421 2.1503 2.1492 2.1555 2.1480
C2 1.5184 2.5511 2.1420 2.1215 1.4101 3.1386 1.9515 2.7670 1.0870 1.0886 2.7256 3.4638
C3 1.5271 2.5511 2.1384 2.1491 2.8973 1.3963 3.7603 1.9207 3.4838 2.8315 1.0910 1.0825
H4 1.0856 2.1420 2.1384 1.7513 2.6749 2.6092 3.5368 2.7162 2.4493 3.0422 3.0390 2.5311
H5 1.0878 2.1215 2.1491 1.7513 3.3079 3.3441 4.0372 3.5726 2.4582 2.4353 2.5516 2.3921
O6 2.3835 1.4101 2.8973 2.6749 3.3079 2.8205 0.9391 2.0842 2.0557 2.0532 3.1230 3.9312
O7 2.4406 3.1386 1.3963 2.6092 3.3441 2.8205 3.6670 0.9409 4.0749 3.6034 2.0541 1.9917
H8 3.2173 1.9515 3.7603 3.5368 4.0372 0.9391 3.6670 2.8565 2.3239 2.3116 3.8249 4.8160
H9 2.5421 2.7670 1.9207 2.7162 3.5726 2.0842 0.9409 2.8565 3.6900 3.2761 2.3833 2.7777
H10 2.1503 1.0870 3.4838 2.4493 2.4582 2.0557 4.0749 2.3239 3.6900 1.7582 3.7439 4.2776
H11 2.1492 1.0886 2.8315 3.0422 2.4353 2.0532 3.6034 2.3116 3.2761 1.7582 2.5714 3.7333
H12 2.1555 2.7256 1.0910 3.0390 2.5516 3.1230 2.0541 3.8249 2.3833 3.7439 2.5714 1.7489
H13 2.1480 3.4638 1.0825 2.5311 2.3921 3.9312 1.9917 4.8160 2.7777 4.2776 3.7333 1.7489
Maximum atom distance is 4.8160Å 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 108.903 C1 C3 O7 113.131
C2 C1 C3 113.791
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.142 C1 C2 H11 109.958
C1 C3 H12 109.716 C1 C3 H13 109.619
C2 C1 H4 109.567 C2 C1 H5 107.839
C2 O6 H8 110.745 C3 C1 H4 108.683
C3 C1 H5 109.397 C3 O7 H9 108.973
H4 C1 H5 107.373 O6 C2 H10 110.150
O6 C2 H11 109.846 O7 C3 H12 110.754
O7 C3 H13 106.239 H10 C2 H11 107.834
H12 C3 H13 107.153

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