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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

CCD/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0152 1.0346 -0.3486   0.0416 1.0285 -0.3642
C2 1.2994 0.4673 0.1617   -1.2872 0.5024 0.1535
C3 -1.2433 0.4147 0.3173   1.2532 0.3878 0.3120
H4 -0.0841 0.8883 -1.4290   0.1073 0.8642 -1.4422
H5 -0.0092 2.1125 -0.1594   0.0628 2.1090 -0.1913
O6 1.2964 -0.9495 -0.0730   -1.3201 -0.9173 -0.0598
O7 -1.5269 -0.8992 -0.1475   1.5037 -0.9398 -0.1325
H8 2.0942 -1.3368 0.3000   -2.1275 -1.2785 0.3183
H9 -0.7035 -1.3998 -0.1019   0.6678 -1.4186 -0.0801
H10 2.1428 0.9319 -0.3571   -2.1183 0.9804 -0.3730
H11 1.4000 0.6663 1.2341   -1.3833 0.7202 1.2226
H12 -1.1131 0.4204 1.4075   1.1227 0.4133 1.4020
H13 -2.1291 1.0070 0.0880   2.1539 0.9539 0.0747
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 O6 O7 H8 H9 H10 H11 H12 H13
C1 1.5201 1.5283 1.0924 1.0944 2.3944 2.4628 3.2394 2.5419 2.1605 2.1549 2.1602 2.1587
C2 1.5201 2.5480 2.1498 2.1266 1.4361 3.1545 1.9762 2.7508 1.0937 1.0953 2.7156 3.4715
C3 1.5283 2.5480 2.1488 2.1524 2.9092 1.4223 3.7692 1.9390 3.4911 2.8090 1.0980 1.0900
H4 1.0924 2.1498 2.1488 1.7653 2.6687 2.6304 3.5616 2.7167 2.4718 3.0567 3.0534 2.5490
H5 1.0944 2.1266 2.1524 1.7653 3.3299 3.3726 4.0660 3.5808 2.4625 2.4533 2.5568 2.4037
O6 2.3944 1.4361 2.9092 2.6687 3.3299 2.8248 0.9620 2.0502 2.0824 2.0809 3.1424 3.9482
O7 2.4628 3.1545 1.4223 2.6304 3.3726 2.8248 3.6747 0.9647 4.1065 3.5953 2.0811 2.0129
H8 3.2394 1.9762 3.7692 3.5616 4.0660 0.9620 3.6747 2.8270 2.3623 2.3166 3.8211 4.8347
H9 2.5419 2.7508 1.9390 2.7167 3.5808 2.0502 0.9647 2.8270 3.6882 3.2370 2.3999 2.8038
H10 2.1605 1.0937 3.4911 2.4718 2.4625 2.0824 4.1065 2.3623 3.6882 1.7759 3.7384 4.2957
H11 2.1549 1.0953 2.8090 3.0567 2.4533 2.0809 3.5953 2.3166 3.2370 1.7759 2.5310 3.7261
H12 2.1602 2.7156 1.0980 3.0534 2.5568 3.1424 2.0811 3.8211 2.3999 3.7384 2.5310 1.7656
H13 2.1587 3.4715 1.0900 2.5490 2.4037 3.9482 2.0129 4.8347 2.8038 4.2957 3.7261 1.7656
Maximum atom distance is 4.8347Å 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 108.154 C1 C3 O7 113.114
C2 C1 C3 113.408
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.433 C1 C2 H11 109.892
C1 C3 H12 109.587 C1 C3 H13 109.940
C2 C1 H4 109.668 C2 C1 H5 107.745
C2 O6 H8 109.394 C3 C1 H4 109.019
C3 C1 H5 109.184 C3 O7 H9 107.083
H4 C1 H5 107.656 O6 C2 H10 110.069
O6 C2 H11 109.847 O7 C3 H12 110.662
O7 C3 H13 105.736 H10 C2 H11 108.442
H12 C3 H13 107.601

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