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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

B3PW91/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.3877   0.3877 0.0000 0.0000
C2 0.0000 1.1797 -0.3901   -0.3901 0.0000 1.1797
C3 0.0000 -1.1797 -0.3901   -0.3901 0.0000 -1.1797
C4 0.0000 2.3854 0.5338   0.5338 0.0000 2.3854
C5 0.0000 -2.3854 0.5338   0.5338 0.0000 -2.3854
C6 0.0000 3.7061 -0.2332   -0.2332 0.0000 3.7061
C7 0.0000 -3.7061 -0.2332   -0.2332 0.0000 -3.7061
H8 0.8884 1.2009 -1.0460   -1.0460 0.8884 1.2009
H9 -0.8884 1.2009 -1.0460   -1.0460 -0.8884 1.2009
H10 -0.8884 -1.2009 -1.0460   -1.0460 -0.8884 -1.2009
H11 0.8884 -1.2009 -1.0460   -1.0460 0.8884 -1.2009
H12 0.8792 2.3251 1.1864   1.1864 0.8792 2.3251
H13 -0.8792 2.3251 1.1864   1.1864 -0.8792 2.3251
H14 -0.8792 -2.3251 1.1864   1.1864 -0.8792 -2.3251
H15 0.8792 -2.3251 1.1864   1.1864 0.8792 -2.3251
H16 0.0000 4.5588 0.4529   0.4529 0.0000 4.5588
H17 -0.8846 3.7984 -0.8739   -0.8739 -0.8846 3.7984
H18 0.8846 3.7984 -0.8739   -0.8739 0.8846 3.7984
H19 0.0000 -4.5588 0.4529   0.4529 0.0000 -4.5588
H20 0.8846 -3.7984 -0.8739   -0.8739 0.8846 -3.7984
H21 -0.8846 -3.7984 -0.8739   -0.8739 -0.8846 -3.7984
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 1.4130 1.4130 2.3899 2.3899 3.7578 3.7578 2.0705 2.0705 2.0705 2.0705 2.6109 2.6109 2.6109 2.6109 4.5592 4.0990 4.0990 4.5592 4.0990 4.0990
C2 1.4130 2.3593 1.5190 3.6829 2.5313 4.8883 1.1045 1.1045 2.6242 2.6242 2.1378 2.1378 3.9423 3.9423 3.4827 2.8061 2.8061 5.8000 5.0791 5.0791
C3 1.4130 2.3593 3.6829 1.5190 4.8883 2.5313 2.6242 2.6242 1.1045 1.1045 3.9423 3.9423 2.1378 2.1378 5.8000 5.0791 5.0791 3.4827 2.8061 2.8061
C4 2.3899 1.5190 3.6829 4.7708 1.5273 6.1396 2.1652 2.1652 4.0183 4.0183 1.0966 1.0966 4.8361 4.8361 2.1749 2.1820 2.1820 6.9447 6.4034 6.4034
C5 2.3899 3.6829 1.5190 4.7708 6.1396 1.5273 4.0183 4.0183 2.1652 2.1652 4.8361 4.8361 1.0966 1.0966 6.9447 6.4034 6.4034 2.1749 2.1820 2.1820
C6 3.7578 2.5313 4.8883 1.5273 6.1396 7.4122 2.7796 2.7796 5.0526 5.0526 2.1669 2.1669 6.2581 6.2581 1.0944 1.0962 1.0962 8.2933 7.5836 7.5836
C7 3.7578 4.8883 2.5313 6.1396 1.5273 7.4122 5.0526 5.0526 2.7796 2.7796 6.2581 6.2581 2.1669 2.1669 8.2933 7.5836 7.5836 1.0944 1.0962 1.0962
H8 2.0705 1.1045 2.6242 2.1652 4.0183 2.7796 5.0526 1.7769 2.9876 2.4018 2.4995 3.0614 4.5322 4.1733 3.7830 3.1496 2.6032 6.0175 5.0022 5.3072
H9 2.0705 1.1045 2.6242 2.1652 4.0183 2.7796 5.0526 1.7769 2.4018 2.9876 3.0614 2.4995 4.1733 4.5322 3.7830 2.6032 3.1496 6.0175 5.3072 5.0022
H10 2.0705 2.6242 1.1045 4.0183 2.1652 5.0526 2.7796 2.9876 2.4018 1.7769 4.5322 4.1733 2.4995 3.0614 6.0175 5.0022 5.3072 3.7830 3.1496 2.6032
H11 2.0705 2.6242 1.1045 4.0183 2.1652 5.0526 2.7796 2.4018 2.9876 1.7769 4.1733 4.5322 3.0614 2.4995 6.0175 5.3072 5.0022 3.7830 2.6032 3.1496
H12 2.6109 2.1378 3.9423 1.0966 4.8361 2.1669 6.2581 2.4995 3.0614 4.5322 4.1733 1.7584 4.9715 4.6502 2.5101 3.0865 2.5329 6.9784 6.4608 6.6972
H13 2.6109 2.1378 3.9423 1.0966 4.8361 2.1669 6.2581 3.0614 2.4995 4.1733 4.5322 1.7584 4.6502 4.9715 2.5101 2.5329 3.0865 6.9784 6.6972 6.4608
H14 2.6109 3.9423 2.1378 4.8361 1.0966 6.2581 2.1669 4.5322 4.1733 2.4995 3.0614 4.9715 4.6502 1.7584 6.9784 6.4608 6.6972 2.5101 3.0865 2.5329
H15 2.6109 3.9423 2.1378 4.8361 1.0966 6.2581 2.1669 4.1733 4.5322 3.0614 2.4995 4.6502 4.9715 1.7584 6.9784 6.6972 6.4608 2.5101 2.5329 3.0865
H16 4.5592 3.4827 5.8000 2.1749 6.9447 1.0944 8.2933 3.7830 3.7830 6.0175 6.0175 2.5101 2.5101 6.9784 6.9784 1.7667 1.7667 9.1176 8.5079 8.5079
H17 4.0990 2.8061 5.0791 2.1820 6.4034 1.0962 7.5836 3.1496 2.6032 5.0022 5.3072 3.0865 2.5329 6.4608 6.6972 1.7667 1.7692 8.5079 7.8001 7.5968
H18 4.0990 2.8061 5.0791 2.1820 6.4034 1.0962 7.5836 2.6032 3.1496 5.3072 5.0022 2.5329 3.0865 6.6972 6.4608 1.7667 1.7692 8.5079 7.5968 7.8001
H19 4.5592 5.8000 3.4827 6.9447 2.1749 8.2933 1.0944 6.0175 6.0175 3.7830 3.7830 6.9784 6.9784 2.5101 2.5101 9.1176 8.5079 8.5079 1.7667 1.7667
H20 4.0990 5.0791 2.8061 6.4034 2.1820 7.5836 1.0962 5.0022 5.3072 3.1496 2.6032 6.4608 6.6972 3.0865 2.5329 8.5079 7.8001 7.5968 1.7667 1.7692
H21 4.0990 5.0791 2.8061 6.4034 2.1820 7.5836 1.0962 5.3072 5.0022 2.6032 3.1496 6.6972 6.4608 2.5329 3.0865 8.5079 7.5968 7.8001 1.7667 1.7692
Maximum atom distance is 9.1176Å 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 109.140 O1 C3 C5 109.140
C2 O1 C3 113.206 C2 C4 C6 112.391
C3 C5 C7 112.391
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 110.055 O1 C2 H9 110.055
O1 C3 H10 110.055 O1 C3 H11 110.055
C2 C4 H12 108.559 C2 C4 H13 108.559
C3 C5 H14 108.559 C3 C5 H15 108.559
C4 C2 H8 110.239 C4 C2 H9 110.239
C4 C6 H16 111.034 C4 C6 H17 111.491
C4 C6 H18 111.491 C5 C3 H10 110.239
C5 C3 H11 110.239 C5 C7 H19 111.034
C5 C7 H20 111.491 C5 C7 H21 111.491
C6 C4 H12 110.269 C6 C4 H13 110.269
C7 C5 H14 110.269 C7 C5 H15 110.269
H8 C2 H9 107.096 H10 C3 H11 107.096
H12 C4 H13 106.602 H14 C5 H15 106.602
H16 C6 H17 107.509 H16 C6 H18 107.509
H17 C6 H18 107.604 H19 C7 H20 107.509
H19 C7 H21 107.509 H20 C7 H21 107.604

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