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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

B3PW91/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1108   0.1072 -0.0279 -0.0000
C2 0.0226 1.1765 0.8877   0.8534 -0.2453 1.1765
C3 -0.0226 -1.1765 0.8877   0.8648 -0.2015 -1.1765
C4 0.0000 2.3830 -0.0319   -0.0309 0.0080 2.3830
C5 0.0000 -2.3830 -0.0319   -0.0309 0.0080 -2.3830
C6 -1.2634 2.4743 -0.8797   -0.5334 1.4441 2.4743
C7 1.2634 -2.4743 -0.8797   -1.1694 -1.0013 -2.4743
H8 -0.8475 1.1961 1.5665   1.7294 0.4259 1.1961
H9 0.9262 1.1920 1.5188   1.2368 -1.2787 1.1920
H10 0.8475 -1.1961 1.5665   1.3027 -1.2145 -1.1961
H11 -0.9262 -1.1920 1.5188   1.7031 0.5141 -1.1920
H12 0.8841 2.3415 -0.6785   -0.8792 -0.6848 2.3415
H13 0.1085 3.2826 0.5860   0.5398 -0.2525 3.2826
H14 -0.8841 -2.3415 -0.6785   -0.4341 1.0264 -2.3415
H15 -0.1085 -3.2826 0.5860   0.5944 -0.0425 -3.2826
H16 -1.2378 3.3467 -1.5389   -1.1778 1.5853 3.3467
H17 -1.3789 1.5843 -1.5015   -1.1061 1.7124 1.5843
H18 -2.1571 2.5599 -0.2522   0.2989 2.1511 2.5599
H19 1.2378 -3.3467 -1.5389   -1.8009 -0.8106 -3.3467
H20 1.3789 -1.5843 -1.5015   -1.8002 -0.9566 -1.5843
H21 2.1571 -2.5599 -0.2522   -0.7870 -2.0241 -2.5599
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 1.4101 1.4101 2.3872 2.3872 2.9495 2.9495 2.0659 2.0643 2.0659 2.0643 2.6243 3.3186 2.6243 3.3186 3.9312 2.6478 3.3672 3.9312 2.6478 3.3672
C2 1.4101 2.3535 1.5171 3.6764 2.5420 4.2417 1.1037 1.1023 2.6020 2.6284 2.1336 2.1293 3.9562 4.4713 3.4909 2.7998 2.8221 5.2749 3.8948 4.4516
C3 1.4101 2.3535 3.6764 1.5171 4.2417 2.5420 2.6020 2.6284 1.1037 1.1023 3.9562 4.4713 2.1336 2.1293 5.2749 3.8948 4.4516 3.4909 2.7998 2.8221
C4 2.3872 1.5171 3.6764 4.7659 1.5242 5.0900 2.1637 2.1636 4.0103 4.0054 1.0961 1.0968 4.8498 5.7002 2.1753 2.1677 2.1755 6.0525 4.4497 5.3976
C5 2.3872 3.6764 1.5171 4.7659 5.0900 1.5242 4.0103 4.0054 2.1637 2.1636 4.8498 5.7002 1.0961 1.0968 6.0525 4.4497 5.3976 2.1753 2.1677 2.1755
C6 2.9495 2.5420 4.2417 1.5242 5.0900 5.5564 2.7911 3.4917 4.8899 4.3941 2.1609 2.1642 4.8349 6.0518 1.0938 1.0918 1.0953 6.3698 4.8827 6.1186
C7 2.9495 4.2417 2.5420 5.0900 1.5242 5.5564 4.8899 4.3941 2.7911 3.4917 4.8349 6.0518 2.1609 2.1642 6.3698 4.8827 6.1186 1.0938 1.0918 1.0953
H8 2.0659 1.1037 2.6020 2.1637 4.0103 2.7911 4.8899 1.7744 2.9318 2.3899 3.0578 2.4958 4.1900 4.6440 3.7975 3.1377 2.6235 5.8846 4.7010 5.1422
H9 2.0643 1.1023 2.6284 2.1636 4.0054 3.4917 4.3941 1.7744 2.3899 3.0191 2.4802 2.4310 4.5377 4.6865 4.3215 3.8197 3.8098 5.4815 4.1273 4.3276
H10 2.0659 2.6020 1.1037 4.0103 2.1637 4.8899 2.7911 2.9318 2.3899 1.7744 4.1900 4.6440 3.0578 2.4958 5.8846 4.7010 5.1422 3.7975 3.1377 2.6235
H11 2.0643 2.6284 1.1023 4.0054 2.1636 4.3941 3.4917 2.3899 3.0191 1.7744 4.5377 4.6865 2.4802 2.4310 5.4815 4.1273 4.3276 4.3215 3.8197 3.8098
H12 2.6243 2.1336 3.9562 1.0961 4.8498 2.1609 4.8349 3.0578 2.4802 4.1900 4.5377 1.7567 5.0057 5.8494 2.5006 2.5242 3.0786 5.7638 4.0416 5.0820
H13 3.3186 2.1293 4.4713 1.0968 5.7002 2.1642 6.0518 2.4958 2.4310 4.6440 4.6865 1.7567 5.8494 6.5688 2.5163 3.0748 2.5214 7.0526 5.4459 6.2478
H14 2.6243 3.9562 2.1336 4.8498 1.0961 4.8349 2.1609 4.1900 4.5377 3.0578 2.4802 5.0057 5.8494 1.7567 5.7638 4.0416 5.0820 2.5006 2.5242 3.0786
H15 3.3186 4.4713 2.1293 5.7002 1.0968 6.0518 2.1642 4.6440 4.6865 2.4958 2.4310 5.8494 6.5688 1.7567 7.0526 5.4459 6.2478 2.5163 3.0748 2.5214
H16 3.9312 3.4909 5.2749 2.1753 6.0525 1.0938 6.3698 3.7975 4.3215 5.8846 5.4815 2.5006 2.5163 5.7638 7.0526 1.7685 1.7663 7.1366 5.5824 6.9332
H17 2.6478 2.7998 3.8948 2.1677 4.4497 1.0918 4.8827 3.1377 3.8197 4.7010 4.1273 2.5242 3.0748 4.0416 5.4459 1.7685 1.7658 5.5824 4.2006 5.5891
H18 3.3672 2.8221 4.4516 2.1755 5.3976 1.0953 6.1186 2.6235 3.8098 5.1422 4.3276 3.0786 2.5214 5.0820 6.2478 1.7663 1.7658 6.9332 5.5891 6.6951
H19 3.9312 5.2749 3.4909 6.0525 2.1753 6.3698 1.0938 5.8846 5.4815 3.7975 4.3215 5.7638 7.0526 2.5006 2.5163 7.1366 5.5824 6.9332 1.7685 1.7663
H20 2.6478 3.8948 2.7998 4.4497 2.1677 4.8827 1.0918 4.7010 4.1273 3.1377 3.8197 4.0416 5.4459 2.5242 3.0748 5.5824 4.2006 5.5891 1.7685 1.7658
H21 3.3672 4.4516 2.8221 5.3976 2.1755 6.1186 1.0953 5.1422 4.3276 2.6235 3.8098 5.0820 6.2478 3.0786 2.5214 6.9332 5.5891 6.6951 1.7663 1.7658
Maximum atom distance is 7.1366Å 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 109.227 O1 C3 C5 109.227
C2 O1 C3 113.135 C2 C4 C6 113.401
C3 C5 C7 113.401
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 109.935 O1 C2 H9 109.895
O1 C3 H10 109.935 O1 C3 H11 109.895
C2 C4 H12 108.389 C2 C4 H13 108.021
C3 C5 H14 108.389 C3 C5 H15 108.021
C4 C2 H8 110.300 C4 C2 H9 110.373
C4 C6 H16 111.323 C4 C6 H17 110.831
C4 C6 H18 111.242 C5 C3 H10 110.300
C5 C3 H11 110.373 C5 C7 H19 111.323
C5 C7 H20 110.831 C5 C7 H21 111.242
C6 C4 H12 110.041 C6 C4 H13 110.254
C7 C5 H14 110.041 C7 C5 H15 110.254
H8 C2 H9 107.090 H10 C3 H11 107.090
H12 C4 H13 106.472 H14 C5 H15 106.472
H16 C6 H17 108.025 H16 C6 H18 107.578
H17 C6 H18 107.678 H19 C7 H20 108.025
H19 C7 H21 107.578 H20 C7 H21 107.678

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