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Geometry for C3H7OC3H7 (di-n-propyl ether) 1A1 C2V

1910171554
InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3 INChIKey=POLCUAVZOMRGSN-UHFFFAOYSA-N

CCD/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.4048   0.4048 0.0000 0.0000
C2 0.0000 1.1695 -0.3782   -0.3782 0.0000 1.1695
C3 0.0000 -1.1695 -0.3782   -0.3782 0.0000 -1.1695
C4 0.0000 2.3782 0.5364   0.5364 0.0000 2.3782
C5 0.0000 -2.3782 0.5364   0.5364 0.0000 -2.3782
C6 0.0000 3.6843 -0.2516   -0.2516 0.0000 3.6843
C7 0.0000 -3.6843 -0.2516   -0.2516 0.0000 -3.6843
H8 0.8838 1.1881 -1.0297   -1.0297 0.8838 1.1881
H9 -0.8838 1.1881 -1.0297   -1.0297 -0.8838 1.1881
H10 -0.8838 -1.1881 -1.0297   -1.0297 -0.8838 -1.1881
H11 0.8838 -1.1881 -1.0297   -1.0297 0.8838 -1.1881
H12 0.8763 2.3246 1.1838   1.1838 0.8763 2.3246
H13 -0.8763 2.3246 1.1838   1.1838 -0.8763 2.3246
H14 -0.8763 -2.3246 1.1838   1.1838 -0.8763 -2.3246
H15 0.8763 -2.3246 1.1838   1.1838 0.8763 -2.3246
H16 0.0000 4.5458 0.4147   0.4147 0.0000 4.5458
H17 -0.8811 3.7584 -0.8908   -0.8908 -0.8811 3.7584
H18 0.8811 3.7584 -0.8908   -0.8908 0.8811 3.7584
H19 0.0000 -4.5458 0.4147   0.4147 0.0000 -4.5458
H20 0.8811 -3.7584 -0.8908   -0.8908 0.8811 -3.7584
H21 -0.8811 -3.7584 -0.8908   -0.8908 -0.8811 -3.7584
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21
O1 1.4074 1.4074 2.3818 2.3818 3.7423 3.7423 2.0617 2.0617 2.0617 2.0617 2.6035 2.6035 2.6035 2.6035 4.5459 4.0720 4.0720 4.5459 4.0720 4.0720
C2 1.4074 2.3390 1.5158 3.6637 2.5180 4.8554 1.0982 1.0982 2.6007 2.6007 2.1312 2.1312 3.9263 3.9263 3.4682 2.7824 2.7824 5.7701 5.0322 5.0322
C3 1.4074 2.3390 3.6637 1.5158 4.8554 2.5180 2.6007 2.6007 1.0982 1.0982 3.9263 3.9263 2.1312 2.1312 5.7701 5.0322 5.0322 3.4682 2.7824 2.7824
C4 2.3818 1.5158 3.6637 4.7564 1.5254 6.1135 2.1564 2.1564 3.9941 3.9941 1.0908 1.0908 4.8273 4.8273 2.1711 2.1722 2.1722 6.9251 6.3617 6.3617
C5 2.3818 3.6637 1.5158 4.7564 6.1135 1.5254 3.9941 3.9941 2.1564 2.1564 4.8273 4.8273 1.0908 1.0908 6.9251 6.3617 6.3617 2.1711 2.1722 2.1722
C6 3.7423 2.5180 4.8554 1.5254 6.1135 7.3686 2.7600 2.7600 5.0127 5.0127 2.1626 2.1626 6.2397 6.2397 1.0891 1.0910 1.0910 8.2570 7.5219 7.5219
C7 3.7423 4.8554 2.5180 6.1135 1.5254 7.3686 5.0127 5.0127 2.7600 2.7600 6.2397 6.2397 2.1626 2.1626 8.2570 7.5219 7.5219 1.0891 1.0910 1.0910
H8 2.0617 1.0982 2.6007 2.1564 3.9941 2.7600 5.0127 1.7676 2.9616 2.3762 2.4882 3.0478 4.5096 4.1519 3.7606 3.1210 2.5741 5.9788 4.9485 5.2538
H9 2.0617 1.0982 2.6007 2.1564 3.9941 2.7600 5.0127 1.7676 2.3762 2.9616 3.0478 2.4882 4.1519 4.5096 3.7606 2.5741 3.1210 5.9788 5.2538 4.9485
H10 2.0617 2.6007 1.0982 3.9941 2.1564 5.0127 2.7600 2.9616 2.3762 1.7676 4.5096 4.1519 2.4882 3.0478 5.9788 4.9485 5.2538 3.7606 3.1210 2.5741
H11 2.0617 2.6007 1.0982 3.9941 2.1564 5.0127 2.7600 2.3762 2.9616 1.7676 4.1519 4.5096 3.0478 2.4882 5.9788 5.2538 4.9485 3.7606 2.5741 3.1210
H12 2.6035 2.1312 3.9263 1.0908 4.8273 2.1626 6.2397 2.4882 3.0478 4.5096 4.1519 1.7527 4.9685 4.6491 2.5087 3.0738 2.5219 6.9686 6.4270 6.6630
H13 2.6035 2.1312 3.9263 1.0908 4.8273 2.1626 6.2397 3.0478 2.4882 4.1519 4.5096 1.7527 4.6491 4.9685 2.5087 2.5219 3.0738 6.9686 6.6630 6.4270
H14 2.6035 3.9263 2.1312 4.8273 1.0908 6.2397 2.1626 4.5096 4.1519 2.4882 3.0478 4.9685 4.6491 1.7527 6.9686 6.4270 6.6630 2.5087 3.0738 2.5219
H15 2.6035 3.9263 2.1312 4.8273 1.0908 6.2397 2.1626 4.1519 4.5096 3.0478 2.4882 4.6491 4.9685 1.7527 6.9686 6.6630 6.4270 2.5087 2.5219 3.0738
H16 4.5459 3.4682 5.7701 2.1711 6.9251 1.0891 8.2570 3.7606 3.7606 5.9788 5.9788 2.5087 2.5087 6.9686 6.9686 1.7608 1.7608 9.0917 8.4523 8.4523
H17 4.0720 2.7824 5.0322 2.1722 6.3617 1.0910 7.5219 3.1210 2.5741 4.9485 5.2538 3.0738 2.5219 6.4270 6.6630 1.7608 1.7621 8.4523 7.7207 7.5169
H18 4.0720 2.7824 5.0322 2.1722 6.3617 1.0910 7.5219 2.5741 3.1210 5.2538 4.9485 2.5219 3.0738 6.6630 6.4270 1.7608 1.7621 8.4523 7.5169 7.7207
H19 4.5459 5.7701 3.4682 6.9251 2.1711 8.2570 1.0891 5.9788 5.9788 3.7606 3.7606 6.9686 6.9686 2.5087 2.5087 9.0917 8.4523 8.4523 1.7608 1.7608
H20 4.0720 5.0322 2.7824 6.3617 2.1722 7.5219 1.0910 4.9485 5.2538 3.1210 2.5741 6.4270 6.6630 3.0738 2.5219 8.4523 7.7207 7.5169 1.7608 1.7621
H21 4.0720 5.0322 2.7824 6.3617 2.1722 7.5219 1.0910 5.2538 4.9485 2.5741 3.1210 6.6630 6.4270 2.5219 3.0738 8.4523 7.5169 7.7207 1.7608 1.7621
Maximum atom distance is 9.0917Å between atoms H16 and H19.
picture of di-n-propyl ether
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C4 109.080 O1 C3 C5 109.080
C2 O1 C3 112.390 C2 C4 C6 111.780
C3 C5 C7 111.780
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 110.131 O1 C2 H9 110.131
O1 C3 H10 110.131 O1 C3 H11 110.131
C2 C4 H12 108.596 C2 C4 H13 108.596
C3 C5 H14 108.596 C3 C5 H15 108.596
C4 C2 H8 110.148 C4 C2 H9 110.148
C4 C6 H16 111.180 C4 C6 H17 111.153
C4 C6 H18 111.153 C5 C3 H10 110.148
C5 C3 H11 110.148 C5 C7 H19 111.180
C5 C7 H20 111.153 C5 C7 H21 111.153
C6 C4 H12 110.406 C6 C4 H13 110.406
C7 C5 H14 110.406 C7 C5 H15 110.406
H8 C2 H9 107.188 H10 C3 H11 107.188
H12 C4 H13 106.908 H14 C5 H15 106.908
H16 C6 H17 107.735 H16 C6 H18 107.735
H17 C6 H18 107.716 H19 C7 H20 107.735
H19 C7 H21 107.735 H20 C7 H21 107.716

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