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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

B3LYP/LANL2DZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.3685   0.3685 0.0000 0.0000
C2 0.0000 1.2236 -0.4249   -0.4249 0.0000 1.2236
C3 0.0000 -1.2236 -0.4249   -0.4249 0.0000 -1.2236
C4 0.0000 2.4128 0.5390   0.5390 0.0000 2.4128
C5 0.0000 -2.4128 0.5390   0.5390 0.0000 -2.4128
C6 0.0000 3.7666 -0.2023   -0.2023 0.0000 3.7666
C7 0.0000 -3.7666 -0.2023   -0.2023 0.0000 -3.7666
H8 0.8933 1.2504 -1.0756   -1.0756 0.8933 1.2504
H9 -0.8933 1.2504 -1.0756   -1.0756 -0.8933 1.2504
H10 -0.8933 -1.2504 -1.0756   -1.0756 -0.8933 -1.2504
H11 0.8933 -1.2504 -1.0756   -1.0756 0.8933 -1.2504
H12 0.8816 2.3351 1.1890   1.1890 0.8816 2.3351
H13 -0.8816 2.3351 1.1890   1.1890 -0.8816 2.3351
H14 -0.8816 -2.3351 1.1890   1.1890 -0.8816 -2.3351
H15 0.8816 -2.3351 1.1890   1.1890 0.8816 -2.3351
H16 0.0000 4.6011 0.5102   0.5102 0.0000 4.6011
H17 -0.8880 3.8726 -0.8409   -0.8409 -0.8880 3.8726
H18 0.8880 3.8726 -0.8409   -0.8409 0.8880 3.8726
H19 0.0000 -4.6011 0.5102   0.5102 0.0000 -4.6011
H20 0.8880 -3.8726 -0.8409   -0.8409 0.8880 -3.8726
H21 -0.8880 -3.8726 -0.8409   -0.8409 -0.8880 -3.8726
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 1.4583 1.4583 2.4188 2.4188 3.8096 3.8096 2.1088 2.1088 2.1088 2.1088 2.6273 2.6273 2.6273 2.6273 4.6033 4.1531 4.1531 4.6033 4.1531 4.1531
C2 1.4583 2.4471 1.5308 3.7619 2.5527 4.9951 1.1055 1.1055 2.7096 2.7096 2.1488 2.1488 4.0057 4.0057 3.5046 2.8247 2.8247 5.8992 5.1896 5.1896
C3 1.4583 2.4471 3.7619 1.5308 4.9951 2.5527 2.7096 2.7096 1.1055 1.1055 4.0057 4.0057 2.1488 2.1488 5.8992 5.1896 5.1896 3.5046 2.8247 2.8247
C4 2.4188 1.5308 3.7619 4.8255 1.5434 6.2236 2.1808 2.1808 4.1016 4.1016 1.0981 1.0981 4.8725 4.8725 2.1885 2.1963 2.1963 7.0139 6.4960 6.4960
C5 2.4188 3.7619 1.5308 4.8255 6.2236 1.5434 4.1016 4.1016 2.1808 2.1808 4.8725 4.8725 1.0981 1.0981 7.0139 6.4960 6.4960 2.1885 2.1963 2.1963
C6 3.8096 2.5527 4.9951 1.5434 6.2236 7.5331 2.8093 2.8093 5.1701 5.1701 2.1822 2.1822 6.3200 6.3200 1.0972 1.0989 1.0989 8.3979 7.7170 7.7170
C7 3.8096 4.9951 2.5527 6.2236 1.5434 7.5331 5.1701 5.1701 2.8093 2.8093 6.3200 6.3200 2.1822 2.1822 8.3979 7.7170 7.7170 1.0972 1.0989 1.0989
H8 2.1088 1.1055 2.7096 2.1808 4.1016 2.8093 5.1701 1.7866 3.0734 2.5008 2.5110 3.0749 4.5972 4.2407 3.8131 3.1787 2.6327 6.1280 5.1283 5.4289
H9 2.1088 1.1055 2.7096 2.1808 4.1016 2.8093 5.1701 1.7866 2.5008 3.0734 3.0749 2.5110 4.2407 4.5972 3.8131 2.6327 3.1787 6.1280 5.4289 5.1283
H10 2.1088 2.7096 1.1055 4.1016 2.1808 5.1701 2.8093 3.0734 2.5008 1.7866 4.5972 4.2407 2.5110 3.0749 6.1280 5.1283 5.4289 3.8131 3.1787 2.6327
H11 2.1088 2.7096 1.1055 4.1016 2.1808 5.1701 2.8093 2.5008 3.0734 1.7866 4.2407 4.5972 3.0749 2.5110 6.1280 5.4289 5.1283 3.8131 2.6327 3.1787
H12 2.6273 2.1488 4.0057 1.0981 4.8725 2.1822 6.3200 2.5110 3.0749 4.5972 4.2407 1.7632 4.9919 4.6701 2.5245 3.1009 2.5465 7.0248 6.5311 6.7666
H13 2.6273 2.1488 4.0057 1.0981 4.8725 2.1822 6.3200 3.0749 2.5110 4.2407 4.5972 1.7632 4.6701 4.9919 2.5245 2.5465 3.1009 7.0248 6.7666 6.5311
H14 2.6273 4.0057 2.1488 4.8725 1.0981 6.3200 2.1822 4.5972 4.2407 2.5110 3.0749 4.9919 4.6701 1.7632 7.0248 6.5311 6.7666 2.5245 3.1009 2.5465
H15 2.6273 4.0057 2.1488 4.8725 1.0981 6.3200 2.1822 4.2407 4.5972 3.0749 2.5110 4.6701 4.9919 1.7632 7.0248 6.7666 6.5311 2.5245 2.5465 3.1009
H16 4.6033 3.5046 5.8992 2.1885 7.0139 1.0972 8.3979 3.8131 3.8131 6.1280 6.1280 2.5245 2.5245 7.0248 7.0248 1.7733 1.7733 9.2022 8.6265 8.6265
H17 4.1531 2.8247 5.1896 2.1963 6.4960 1.0989 7.7170 3.1787 2.6327 5.1283 5.4289 3.1009 2.5465 6.5311 6.7666 1.7733 1.7759 8.6265 7.9461 7.7451
H18 4.1531 2.8247 5.1896 2.1963 6.4960 1.0989 7.7170 2.6327 3.1787 5.4289 5.1283 2.5465 3.1009 6.7666 6.5311 1.7733 1.7759 8.6265 7.7451 7.9461
H19 4.6033 5.8992 3.5046 7.0139 2.1885 8.3979 1.0972 6.1280 6.1280 3.8131 3.8131 7.0248 7.0248 2.5245 2.5245 9.2022 8.6265 8.6265 1.7733 1.7733
H20 4.1531 5.1896 2.8247 6.4960 2.1963 7.7170 1.0989 5.1283 5.4289 3.1787 2.6327 6.5311 6.7666 3.1009 2.5465 8.6265 7.9461 7.7451 1.7733 1.7759
H21 4.1531 5.1896 2.8247 6.4960 2.1963 7.7170 1.0989 5.4289 5.1283 2.6327 3.1787 6.7666 6.5311 2.5465 3.1009 8.6265 7.7451 7.9461 1.7733 1.7759
Maximum atom distance is 9.2022Å 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 108.013 O1 C3 C5 108.013
C2 O1 C3 114.077 C2 C4 C6 112.273
C3 C5 C7 112.273
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 109.913 O1 C2 H9 109.913
O1 C3 H10 109.913 O1 C3 H11 109.913
C2 C4 H12 108.528 C2 C4 H13 108.528
C3 C5 H14 108.528 C3 C5 H15 108.528
C4 C2 H8 110.596 C4 C2 H9 110.596
C4 C6 H16 110.812 C4 C6 H17 111.328
C4 C6 H18 111.328 C5 C3 H10 110.596
C5 C3 H11 110.596 C5 C7 H19 110.812
C5 C7 H20 111.328 C5 C7 H21 111.328
C6 C4 H12 110.264 C6 C4 H13 110.264
C7 C5 H14 110.264 C7 C5 H15 110.264
H8 C2 H9 107.815 H10 C3 H11 107.815
H12 C4 H13 106.808 H14 C5 H15 106.808
H16 C6 H17 107.697 H16 C6 H18 107.697
H17 C6 H18 107.812 H19 C7 H20 107.697
H19 C7 H21 107.697 H20 C7 H21 107.812

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