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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/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1120   0.1085 -0.0279 -0.0000
C2 0.0258 1.1771 0.8888   0.8542 -0.2468 1.1771
C3 -0.0258 -1.1771 0.8888   0.8671 -0.1967 -1.1771
C4 0.0000 2.3817 -0.0353   -0.0341 0.0088 2.3817
C5 0.0000 -2.3817 -0.0353   -0.0341 0.0088 -2.3817
C6 -1.2669 2.4686 -0.8791   -0.5352 1.4462 2.4686
C7 1.2669 -2.4686 -0.8791   -1.1674 -1.0075 -2.4686
H8 -0.8479 1.2007 1.5762   1.7379 0.4278 1.2007
H9 0.9358 1.1968 1.5247   1.2430 -1.2867 1.1968
H10 0.8479 -1.2007 1.5762   1.3148 -1.2144 -1.2007
H11 -0.9358 -1.1968 1.5247   1.7100 0.5258 -1.1968
H12 0.8877 2.3352 -0.6896   -0.8893 -0.6875 2.3352
H13 0.1137 3.2889 0.5832   0.5364 -0.2556 3.2889
H14 -0.8877 -2.3352 -0.6896   -0.4464 1.0317 -2.3352
H15 -0.1137 -3.2889 0.5832   0.5931 -0.0354 -3.2889
H16 -1.2362 3.3324 -1.5611   -1.2033 1.5866 3.3324
H17 -1.3924 1.5581 -1.4834   -1.0891 1.7184 1.5581
H18 -2.1629 2.5746 -0.2446   0.3028 2.1555 2.5746
H19 1.2362 -3.3324 -1.5611   -1.8202 -0.8076 -3.3324
H20 1.3924 -1.5581 -1.4834   -1.7839 -0.9782 -1.5581
H21 2.1629 -2.5746 -0.2446   -0.7765 -2.0334 -2.5746
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 1.4105 1.4105 2.3862 2.3862 2.9464 2.9464 2.0747 2.0746 2.0747 2.0746 2.6237 3.3244 2.6237 3.3244 3.9284 2.6290 3.3814 3.9284 2.6290 3.3814
C2 1.4105 2.3547 1.5184 3.6769 2.5425 4.2375 1.1120 1.1104 2.6081 2.6391 2.1390 2.1356 3.9575 4.4786 3.4986 2.7899 2.8334 5.2728 3.8699 4.4640
C3 1.4105 2.3547 3.6769 1.5184 4.2375 2.5425 2.6081 2.6391 1.1120 1.1104 3.9575 4.4786 2.1390 2.1356 5.2728 3.8699 4.4640 3.4986 2.7899 2.8334
C4 2.3862 1.5184 3.6769 4.7634 1.5247 5.0835 2.1703 2.1710 4.0186 4.0144 1.1038 1.1038 4.8441 5.7053 2.1818 2.1712 2.1815 6.0421 4.4224 5.4117
C5 2.3862 3.6769 1.5184 4.7634 5.0835 1.5247 4.0186 4.0144 2.1703 2.1710 4.8441 5.7053 1.1038 1.1038 6.0421 4.4224 5.4117 2.1818 2.1712 2.1815
C6 2.9464 2.5425 4.2375 1.5247 5.0835 5.5494 2.7949 3.4997 4.8954 4.3958 2.1670 2.1719 4.8224 6.0511 1.1010 1.1000 1.1030 6.3547 4.8632 6.1319
C7 2.9464 4.2375 2.5425 5.0835 1.5247 5.5494 4.8954 4.3958 2.7949 3.4997 4.8224 6.0511 2.1670 2.1719 6.3547 4.8632 6.1319 1.1010 1.1000 1.1030
H8 2.0747 1.1120 2.6081 2.1703 4.0186 2.7949 4.8954 1.7845 2.9399 2.3997 3.0714 2.5042 4.1998 4.6564 3.8128 3.1282 2.6329 5.8937 4.6895 5.1608
H9 2.0746 1.1104 2.6391 2.1710 4.0144 3.4997 4.3958 1.7845 2.3997 3.0386 2.4903 2.4370 4.5501 4.7021 4.3360 3.8210 3.8250 5.4888 4.1045 4.3428
H10 2.0747 2.6081 1.1120 4.0186 2.1703 4.8954 2.7949 2.9399 2.3997 1.7845 4.1998 4.6564 3.0714 2.5042 5.8937 4.6895 5.1608 3.8128 3.1282 2.6329
H11 2.0746 2.6391 1.1104 4.0144 2.1710 4.3958 3.4997 2.3997 3.0386 1.7845 4.5501 4.7021 2.4903 2.4370 5.4888 4.1045 4.3428 4.3360 3.8210 3.8250
H12 2.6237 2.1390 3.9575 1.1038 4.8441 2.1670 4.8224 3.0714 2.4903 4.1998 4.5501 1.7688 4.9964 5.8526 2.5029 2.5362 3.0921 5.7448 4.0053 5.0922
H13 3.3244 2.1356 4.4786 1.1038 5.7053 2.1719 6.0511 2.5042 2.4370 4.6564 4.7021 1.7688 5.8526 6.5817 2.5342 3.0878 2.5255 7.0498 5.4220 6.2662
H14 2.6237 3.9575 2.1390 4.8441 1.1038 4.8224 2.1670 4.1998 4.5501 3.0714 2.4903 4.9964 5.8526 1.7688 5.7448 4.0053 5.0922 2.5029 2.5362 3.0921
H15 3.3244 4.4786 2.1356 5.7053 1.1038 6.0511 2.1719 4.6564 4.7021 2.5042 2.4370 5.8526 6.5817 1.7688 7.0498 5.4220 6.2662 2.5342 3.0878 2.5255
H16 3.9284 3.4986 5.2728 2.1818 6.0421 1.1010 6.3547 3.8128 4.3360 5.8937 5.4888 2.5029 2.5342 5.7448 7.0498 1.7829 1.7794 7.1086 5.5526 6.9412
H17 2.6290 2.7899 3.8699 2.1712 4.4224 1.1000 4.8632 3.1282 3.8210 4.6895 4.1045 2.5362 3.0878 4.0053 5.4220 1.7829 1.7781 5.5526 4.1791 5.5905
H18 3.3814 2.8334 4.4640 2.1815 5.4117 1.1030 6.1319 2.6329 3.8250 5.1608 4.3428 3.0921 2.5255 5.0922 6.2662 1.7794 1.7781 6.9412 5.5905 6.7251
H19 3.9284 5.2728 3.4986 6.0421 2.1818 6.3547 1.1010 5.8937 5.4888 3.8128 4.3360 5.7448 7.0498 2.5029 2.5342 7.1086 5.5526 6.9412 1.7829 1.7794
H20 2.6290 3.8699 2.7899 4.4224 2.1712 4.8632 1.1000 4.6895 4.1045 3.1282 3.8210 4.0053 5.4220 2.5362 3.0878 5.5526 4.1791 5.5905 1.7829 1.7781
H21 3.3814 4.4640 2.8334 5.4117 2.1815 6.1319 1.1030 5.1608 4.3428 2.6329 3.8250 5.0922 6.2662 3.0921 2.5255 6.9412 5.5905 6.7251 1.7794 1.7781
Maximum atom distance is 7.1086Å 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 109.062 O1 C3 C5 109.062
C2 O1 C3 113.171 C2 C4 C6 113.339
C3 C5 C7 113.339
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 110.108 O1 C2 H9 110.197
O1 C3 H10 110.108 O1 C3 H11 110.197
C2 C4 H12 108.282 C2 C4 H13 108.017
C3 C5 H14 108.282 C3 C5 H15 108.017
C4 C2 H8 110.241 C4 C2 H9 110.388
C4 C6 H16 111.370 C4 C6 H17 110.589
C4 C6 H18 111.228 C5 C3 H10 110.241
C5 C3 H11 110.388 C5 C7 H19 111.370
C5 C7 H20 110.589 C5 C7 H21 111.228
C6 C4 H12 110.030 C6 C4 H13 110.416
C7 C5 H14 110.030 C7 C5 H15 110.416
H8 C2 H9 106.830 H10 C3 H11 106.830
H12 C4 H13 106.495 H14 C5 H15 106.495
H16 C6 H17 108.196 H16 C6 H18 107.671
H17 C6 H18 107.636 H19 C7 H20 108.196
H19 C7 H21 107.671 H20 C7 H21 107.636

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