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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

B3LYP/CEP-121G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1123   0.1087 -0.0284 0.0000
C2 0.0211 1.2296 0.9109   0.8760 -0.2508 1.2296
C3 -0.0211 -1.2296 0.9109   0.8867 -0.2099 -1.2296
C4 0.0000 2.4324 -0.0508   -0.0492 0.0128 2.4324
C5 0.0000 -2.4324 -0.0508   -0.0492 0.0128 -2.4324
C6 -1.3048 2.5286 -0.8808   -0.5223 1.4851 2.5286
C7 1.3048 -2.5286 -0.8808   -1.1821 -1.0397 -2.5286
H8 -0.8585 1.2499 1.5813   1.7470 0.4308 1.2499
H9 0.9320 1.2447 1.5363   1.2507 -1.2901 1.2447
H10 0.8585 -1.2499 1.5813   1.3129 -1.2304 -1.2499
H11 -0.9320 -1.2447 1.5363   1.7220 0.5133 -1.2447
H12 0.8667 2.3527 -0.7225   -0.9181 -0.6559 2.3527
H13 0.1379 3.3484 0.5454   0.4928 -0.2713 3.3484
H14 -0.8667 -2.3527 -0.7225   -0.4799 1.0212 -2.3527
H15 -0.1379 -3.3484 0.5454   0.5625 -0.0044 -3.3484
H16 -1.2696 3.3830 -1.5704   -1.1984 1.6254 3.3830
H17 -1.4528 1.6153 -1.4679   -1.0529 1.7767 1.6153
H18 -2.1802 2.6590 -0.2273   0.3313 2.1668 2.6590
H19 1.2696 -3.3830 -1.5704   -1.8404 -0.8313 -3.3830
H20 1.4528 -1.6153 -1.4679   -1.7875 -1.0344 -1.6153
H21 2.1802 -2.6590 -0.2273   -0.7711 -2.0519 -2.6590
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 1.4663 1.4663 2.4379 2.4379 3.0137 3.0137 2.1112 2.1085 2.1112 2.1085 2.6426 3.3791 2.6426 3.3791 3.9860 2.6864 3.4553 3.9860 2.6864 3.4553
C2 1.4663 2.4596 1.5402 3.7863 2.5799 4.3569 1.1061 1.1050 2.7016 2.7243 2.1551 2.1532 4.0360 4.5953 3.5299 2.8249 2.8609 5.3844 3.9752 4.5912
C3 1.4663 2.4596 3.7863 1.5402 4.3569 2.5799 2.7016 2.7243 1.1061 1.1050 4.0360 4.5953 2.1551 2.1532 5.3844 3.9752 4.5912 3.5299 2.8249 2.8609
C4 2.4379 1.5402 3.7863 4.8649 1.5494 5.1965 2.1908 2.1905 4.1183 4.1121 1.0994 1.1015 4.9092 5.8131 2.1965 2.1878 2.1990 6.1433 4.5280 5.5414
C5 2.4379 3.7863 1.5402 4.8649 5.1965 1.5494 4.1183 4.1121 2.1908 2.1905 4.9092 5.8131 1.0994 1.1015 6.1433 4.5280 5.5414 2.1965 2.1878 2.1990
C6 3.0137 2.5799 4.3569 1.5494 5.1965 5.6908 2.8101 3.5347 5.0019 4.4966 2.1843 2.1881 4.9035 6.1591 1.0985 1.0957 1.1002 6.4845 5.0120 6.2836
C7 3.0137 4.3569 2.5799 5.1965 1.5494 5.6908 5.0019 4.4966 2.8101 3.5347 4.9035 6.1591 2.1843 2.1881 6.4845 5.0120 6.2836 1.0985 1.0957 1.1002
H8 2.1112 1.1061 2.7016 2.1908 4.1183 2.8101 5.0019 1.7910 3.0326 2.4961 3.0822 2.5436 4.2762 4.7683 3.8279 3.1281 2.6465 5.9938 4.7801 5.2711
H9 2.1085 1.1050 2.7243 2.1905 4.1121 3.5347 4.4966 1.7910 2.4961 3.1100 2.5167 2.4572 4.6129 4.8191 4.3670 3.8535 3.8466 5.5840 4.1805 4.4618
H10 2.1112 2.7016 1.1061 4.1183 2.1908 5.0019 2.8101 3.0326 2.4961 1.7910 4.2762 4.7683 3.0822 2.5436 5.9938 4.7801 5.2711 3.8279 3.1281 2.6465
H11 2.1085 2.7243 1.1050 4.1121 2.1905 4.4966 3.5347 2.4961 3.1100 1.7910 4.6129 4.8191 2.5167 2.4572 5.5840 4.1805 4.4618 4.3670 3.8535 3.8466
H12 2.6426 2.1551 4.0360 1.0994 4.9092 2.1843 4.9035 3.0822 2.5167 4.2762 4.6129 1.7692 5.0145 5.9261 2.5188 2.5454 3.1020 5.8120 4.0797 5.2046
H13 3.3791 2.1532 4.5953 1.1015 5.8131 2.1881 6.1591 2.5436 2.4572 4.7683 4.8191 1.7692 5.9261 6.7024 2.5415 3.0963 2.5389 7.1462 5.5155 6.3919
H14 2.6426 4.0360 2.1551 4.9092 1.0994 4.9035 2.1843 4.2762 4.6129 3.0822 2.5167 5.0145 5.9261 1.7692 5.8120 4.0797 5.2046 2.5188 2.5454 3.1020
H15 3.3791 4.5953 2.1532 5.8131 1.1015 6.1591 2.1881 4.7683 4.8191 2.5436 2.4572 5.9261 6.7024 1.7692 7.1462 5.5155 6.3919 2.5415 3.0963 2.5389
H16 3.9860 3.5299 5.3844 2.1965 6.1433 1.0985 6.4845 3.8279 4.3670 5.9938 5.5840 2.5188 2.5415 5.8120 7.1462 1.7800 1.7768 7.2267 5.6925 7.0859
H17 2.6864 2.8249 3.9752 2.1878 4.5280 1.0957 5.0120 3.1281 3.8535 4.7801 4.1805 2.5454 3.0963 4.0797 5.5155 1.7800 1.7769 5.6925 4.3450 5.7452
H18 3.4553 2.8609 4.5912 2.1990 5.5414 1.1002 6.2836 2.6465 3.8466 5.2711 4.4618 3.1020 2.5389 5.2046 6.3919 1.7768 1.7769 7.0859 5.7452 6.8771
H19 3.9860 5.3844 3.5299 6.1433 2.1965 6.4845 1.0985 5.9938 5.5840 3.8279 4.3670 5.8120 7.1462 2.5188 2.5415 7.2267 5.6925 7.0859 1.7800 1.7768
H20 2.6864 3.9752 2.8249 4.5280 2.1878 5.0120 1.0957 4.7801 4.1805 3.1281 3.8535 4.0797 5.5155 2.5454 3.0963 5.6925 4.3450 5.7452 1.7800 1.7769
H21 3.4553 4.5912 2.8609 5.5414 2.1990 6.2836 1.1002 5.2711 4.4618 2.6465 3.8466 5.2046 6.3919 3.1020 2.5389 7.0859 5.7452 6.8771 1.7768 1.7769
Maximum atom distance is 7.2267Å 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 108.336 O1 C3 C5 108.336
C2 O1 C3 114.001 C2 C4 C6 113.236
C3 C5 C7 113.236
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 109.511 O1 C2 H9 109.365
O1 C3 H10 109.511 O1 C3 H11 109.365
C2 C4 H12 108.302 C2 C4 H13 108.040
C3 C5 H14 108.302 C3 C5 H15 108.040
C4 C2 H8 110.686 C4 C2 H9 110.732
C4 C6 H16 110.952 C4 C6 H17 110.428
C4 C6 H18 111.052 C5 C3 H10 110.686
C5 C3 H11 110.732 C5 C7 H19 110.952
C5 C7 H20 110.428 C5 C7 H21 111.052
C6 C4 H12 109.944 C6 C4 H13 110.108
C7 C5 H14 109.944 C7 C5 H15 110.108
H8 C2 H9 108.195 H10 C3 H11 108.195
H12 C4 H13 106.994 H14 C5 H15 106.994
H16 C6 H17 108.434 H16 C6 H18 107.826
H17 C6 H18 108.039 H19 C7 H20 108.434
H19 C7 H21 107.826 H20 C7 H21 108.039

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