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Geometry for C3H7OC3H7 (di-n-propyl ether) 1A C2

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

MP2=FULL/3-21G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1225   0.1186 -0.0307 -0.0000
C2 0.0399 1.2219 0.9417   0.9016 -0.2748 1.2219
C3 -0.0399 -1.2219 0.9417   0.9216 -0.1976 -1.2219
C4 0.0000 2.3928 -0.0523   -0.0507 0.0131 2.3928
C5 0.0000 -2.3928 -0.0523   -0.0507 0.0131 -2.3928
C6 -1.2868 2.3370 -0.9099   -0.5581 1.4739 2.3370
C7 1.2868 -2.3370 -0.9099   -1.2036 -1.0174 -2.3370
H8 -0.8295 1.2633 1.6162   1.7726 0.3976 1.2633
H9 0.9543 1.2471 1.5536   1.2645 -1.3135 1.2471
H10 0.8295 -1.2633 1.6162   1.3565 -1.2083 -1.2633
H11 -0.9543 -1.2471 1.5536   1.7432 0.5342 -1.2471
H12 0.8804 2.3159 -0.6990   -0.8975 -0.6769 2.3159
H13 0.0603 3.3382 0.5003   0.4692 -0.1838 3.3382
H14 -0.8804 -2.3159 -0.6990   -0.4559 1.0276 -2.3159
H15 -0.0603 -3.3382 0.5003   0.4994 -0.0671 -3.3382
H16 -1.2847 3.1159 -1.6791   -1.3032 1.6647 3.1159
H17 -1.3439 1.3544 -1.3819   -1.0007 1.6475 1.3544
H18 -2.1711 2.4750 -0.2770   0.2764 2.1711 2.4750
H19 1.2847 -3.1159 -1.6791   -1.9476 -0.8225 -3.1159
H20 1.3439 -1.3544 -1.3819   -1.6748 -0.9543 -1.3544
H21 2.1711 -2.4750 -0.2770   -0.8127 -2.0322 -2.4750
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 1.4716 1.4716 2.3992 2.3992 2.8606 2.8606 2.1248 2.1246 2.1248 2.1246 2.6103 3.3600 2.6103 3.3600 3.8216 2.4298 3.3165 3.8216 2.4298 3.3165
C2 1.4716 2.4452 1.5364 3.7491 2.5361 4.2011 1.1012 1.1005 2.6934 2.7311 2.1437 2.1619 4.0069 4.5825 3.4943 2.7077 2.8185 5.2187 3.7064 4.4378
C3 1.4716 2.4452 3.7491 1.5364 4.2011 2.5361 2.6934 2.7311 1.1012 1.1005 4.0069 4.5825 2.1437 2.1619 5.2187 3.7064 4.4378 3.4943 2.7077 2.8185
C4 2.3992 1.5364 3.7491 4.7856 1.5474 4.9761 2.1790 2.1914 4.1035 4.0912 1.0951 1.0967 4.8338 5.7579 2.1953 2.1569 2.1842 5.8857 4.1971 5.3347
C5 2.3992 3.7491 1.5364 4.7856 4.9761 1.5474 4.1035 4.0912 2.1790 2.1914 4.8338 5.7579 1.0951 1.0967 5.8857 4.1971 5.3347 2.1953 2.1569 2.1842
C6 2.8606 2.5361 4.2011 1.5474 4.9761 5.3356 2.7827 3.5041 4.8807 4.3617 2.1775 2.1922 4.6754 5.9750 1.0947 1.0916 1.0962 6.0776 4.5573 5.9592
C7 2.8606 4.2011 2.5361 4.9761 1.5474 5.3356 4.8807 4.3617 2.7827 3.5041 4.6754 5.9750 2.1775 2.1922 6.0776 4.5573 5.9592 1.0947 1.0916 1.0962
H8 2.1248 1.1012 2.6934 2.1790 4.1035 2.7827 4.8807 1.7850 3.0225 2.5142 3.0647 2.5184 4.2631 4.7969 3.8077 3.0433 2.6177 5.8741 4.5348 5.1539
H9 2.1246 1.1005 2.7311 2.1914 4.0912 3.5041 4.3617 1.7850 2.5142 3.1406 2.4944 2.5063 4.5973 4.8128 4.3538 3.7296 3.8245 5.4401 3.9416 4.3227
H10 2.1248 2.6934 1.1012 4.1035 2.1790 4.8807 2.7827 3.0225 2.5142 1.7850 4.2631 4.7969 3.0647 2.5184 5.8741 4.5348 5.1539 3.8077 3.0433 2.6177
H11 2.1246 2.7311 1.1005 4.0912 2.1914 4.3617 3.5041 2.5142 3.1406 1.7850 4.5973 4.8128 2.4944 2.5063 5.4401 3.9416 4.3227 4.3538 3.7296 3.8245
H12 2.6103 2.1437 4.0069 1.0951 4.8338 2.1775 4.6754 3.0647 2.4944 4.2631 4.5973 1.7765 4.9553 5.8560 2.5076 2.5176 3.0846 5.5343 3.7620 4.9797
H13 3.3600 2.1619 4.5825 1.0967 5.7579 2.1922 5.9750 2.5184 2.5063 4.7969 4.8128 1.7765 5.8560 6.6774 2.5706 3.0741 2.5156 6.9213 5.2164 6.2332
H14 2.6103 4.0069 2.1437 4.8338 1.0951 4.6754 2.1775 4.2631 4.5973 3.0647 2.4944 4.9553 5.8560 1.7765 5.5343 3.7620 4.9797 2.5076 2.5176 3.0846
H15 3.3600 4.5825 2.1619 5.7579 1.0967 5.9750 2.1922 4.7969 4.8128 2.5184 2.5063 5.8560 6.6774 1.7765 6.9213 5.2164 6.2332 2.5706 3.0741 2.5156
H16 3.8216 3.4943 5.2187 2.1953 5.8857 1.0947 6.0776 3.8077 4.3538 5.8741 5.4401 2.5076 2.5706 5.5343 6.9213 1.7873 1.7783 6.7406 5.1943 6.7206
H17 2.4298 2.7077 3.7064 2.1569 4.1971 1.0916 4.5573 3.0433 3.7296 4.5348 3.9416 2.5176 3.0741 3.7620 5.2164 1.7873 1.7779 5.1943 3.8160 5.3141
H18 3.3165 2.8185 4.4378 2.1842 5.3347 1.0962 5.9592 2.6177 3.8245 5.1539 4.3227 3.0846 2.5156 4.9797 6.2332 1.7783 1.7779 6.7206 5.3141 6.5846
H19 3.8216 5.2187 3.4943 5.8857 2.1953 6.0776 1.0947 5.8741 5.4401 3.8077 4.3538 5.5343 6.9213 2.5076 2.5706 6.7406 5.1943 6.7206 1.7873 1.7783
H20 2.4298 3.7064 2.7077 4.1971 2.1569 4.5573 1.0916 4.5348 3.9416 3.0433 3.7296 3.7620 5.2164 2.5176 3.0741 5.1943 3.8160 5.3141 1.7873 1.7779
H21 3.3165 4.4378 2.8185 5.3347 2.1842 5.9592 1.0962 5.1539 4.3227 2.6177 3.8245 4.9797 6.2332 3.0846 2.5156 6.7206 5.3141 6.5846 1.7783 1.7779
Maximum atom distance is 6.9213Å between atoms H13 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 105.779 O1 C3 C5 105.779
C2 O1 C3 112.353 C2 C4 C6 110.652
C3 C5 C7 110.652
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 110.532 O1 C2 H9 110.547
O1 C3 H10 110.532 O1 C3 H11 110.547
C2 C4 H12 107.921 C2 C4 H13 109.237
C3 C5 H14 107.921 C3 C5 H15 109.237
C4 C2 H8 110.317 C4 C2 H9 111.338
C4 C6 H16 111.234 C4 C6 H17 108.399
C4 C6 H18 110.261 C5 C3 H10 110.317
C5 C3 H11 111.338 C5 C7 H19 111.234
C5 C7 H20 108.399 C5 C7 H21 110.261
C6 C4 H12 109.799 C6 C4 H13 110.859
C7 C5 H14 109.799 C7 C5 H15 110.859
H8 C2 H9 108.336 H10 C3 H11 108.336
H12 C4 H13 108.293 H14 C5 H15 108.293
H16 C6 H17 109.680 H16 C6 H18 108.520
H17 C6 H18 108.713 H19 C7 H20 109.680
H19 C7 H21 108.520 H20 C7 H21 108.713

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