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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

B1B95/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 0.1154   0.1118 -0.0287 0.0000
C2 0.0291 1.1720 0.8904   0.8553 -0.2493 1.1720
C3 -0.0291 -1.1720 0.8904   0.8698 -0.1929 -1.1720
C4 0.0000 2.3688 -0.0346   -0.0335 0.0086 2.3688
C5 0.0000 -2.3688 -0.0346   -0.0335 0.0086 -2.3688
C6 -1.2593 2.4267 -0.8820   -0.5417 1.4388 2.4267
C7 1.2593 -2.4267 -0.8820   -1.1671 -1.0008 -2.4267
H8 -0.8416 1.1951 1.5763   1.7359 0.4238 1.1951
H9 0.9377 1.1892 1.5224   1.2419 -1.2863 1.1892
H10 0.8416 -1.1951 1.5763   1.3179 -1.2066 -1.1951
H11 -0.9377 -1.1892 1.5224   1.7076 0.5303 -1.1892
H12 0.8888 2.3258 -0.6820   -0.8813 -0.6916 2.3258
H13 0.0992 3.2789 0.5759   0.5332 -0.2391 3.2789
H14 -0.8888 -2.3258 -0.6820   -0.4399 1.0303 -2.3258
H15 -0.0992 -3.2789 0.5759   0.5825 -0.0469 -3.2789
H16 -1.2353 3.2717 -1.5823   -1.2260 1.5895 3.2717
H17 -1.3696 1.5012 -1.4604   -1.0746 1.6893 1.5012
H18 -2.1556 2.5369 -0.2544   0.2889 2.1513 2.5369
H19 1.2353 -3.2717 -1.5823   -1.8395 -0.8037 -3.2717
H20 1.3696 -1.5012 -1.4604   -1.7548 -0.9640 -1.5012
H21 2.1556 -2.5369 -0.2544   -0.7817 -2.0249 -2.5369
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 1.4054 1.4054 2.3736 2.3736 2.9102 2.9102 2.0665 2.0671 2.0665 2.0671 2.6144 3.3125 2.6144 3.3125 3.8874 2.5715 3.3495 3.8874 2.5715 3.3495
C2 1.4054 2.3448 1.5129 3.6598 2.5250 4.1959 1.1086 1.1069 2.5949 2.6286 2.1313 2.1313 3.9433 4.4639 3.4816 2.7552 2.8189 5.2265 3.8039 4.4259
C3 1.4054 2.3448 3.6598 1.5129 4.1959 2.5250 2.5949 2.6286 1.1086 1.1069 3.9433 4.4639 2.1313 2.1313 5.2265 3.8039 4.4259 3.4816 2.7552 2.8189
C4 2.3736 1.5129 3.6598 4.7377 1.5190 5.0300 2.1635 2.1668 4.0006 3.9954 1.1004 1.1003 4.8217 5.6815 2.1764 2.1591 2.1733 5.9781 4.3458 5.3629
C5 2.3736 3.6598 1.5129 4.7377 5.0300 1.5190 4.0006 3.9954 2.1635 2.1668 4.8217 5.6815 1.1004 1.1003 5.9781 4.3458 5.3629 2.1764 2.1591 2.1733
C6 2.9102 2.5250 4.1959 1.5190 5.0300 5.4679 2.7811 3.4841 4.8553 4.3542 2.1597 2.1673 4.7711 6.0021 1.0977 1.0969 1.0998 6.2598 4.7617 6.0574
C7 2.9102 4.1959 2.5250 5.0300 1.5190 5.4679 4.8553 4.3542 2.7811 3.4841 4.7711 6.0021 2.1597 2.1673 6.2598 4.7617 6.0574 1.0977 1.0969 1.0998
H8 2.0665 1.1086 2.5949 2.1635 4.0006 2.7811 4.8553 1.7801 2.9233 2.3868 3.0614 2.4956 4.1831 4.6441 3.8005 3.0974 2.6227 5.8517 4.6239 5.1246
H9 2.0671 1.1069 2.6286 2.1668 3.9954 3.4841 4.3542 1.7801 2.3868 3.0288 2.4807 2.4425 4.5332 4.6834 4.3241 3.7839 3.8134 5.4431 4.0400 4.3039
H10 2.0665 2.5949 1.1086 4.0006 2.1635 4.8553 2.7811 2.9233 2.3868 1.7801 4.1831 4.6441 3.0614 2.4956 5.8517 4.6239 5.1246 3.8005 3.0974 2.6227
H11 2.0671 2.6286 1.1069 3.9954 2.1668 4.3542 3.4841 2.3868 3.0288 1.7801 4.5332 4.6834 2.4807 2.4425 5.4431 4.0400 4.3039 4.3241 3.7839 3.8134
H12 2.6144 2.1313 3.9433 1.1004 4.8217 2.1597 4.7711 3.0614 2.4807 4.1831 4.5332 1.7647 4.9796 5.8284 2.4934 2.5271 3.0816 5.6800 3.9348 5.0431
H13 3.3125 2.1313 4.4639 1.1003 5.6815 2.1673 6.0021 2.4956 2.4425 4.6441 4.6834 1.7647 5.8284 6.5607 2.5375 3.0764 2.5148 6.9899 5.3488 6.2242
H14 2.6144 3.9433 2.1313 4.8217 1.1004 4.7711 2.1597 4.1831 4.5332 3.0614 2.4807 4.9796 5.8284 1.7647 5.6800 3.9348 5.0431 2.4934 2.5271 3.0816
H15 3.3125 4.4639 2.1313 5.6815 1.1003 6.0021 2.1673 4.6441 4.6834 2.4956 2.4425 5.8284 6.5607 1.7647 6.9899 5.3488 6.2242 2.5375 3.0764 2.5148
H16 3.8874 3.4816 5.2265 2.1764 5.9781 1.0977 6.2598 3.8005 4.3241 5.8517 5.4431 2.4934 2.5375 5.6800 6.9899 1.7798 1.7749 6.9943 5.4388 6.8557
H17 2.5715 2.7552 3.8039 2.1591 4.3458 1.0969 4.7617 3.0974 3.7839 4.6239 4.0400 2.5271 3.0764 3.9348 5.3488 1.7798 1.7734 5.4388 4.0642 5.4943
H18 3.3495 2.8189 4.4259 2.1733 5.3629 1.0998 6.0574 2.6227 3.8134 5.1246 4.3039 3.0816 2.5148 5.0431 6.2242 1.7749 1.7734 6.8557 5.4943 6.6580
H19 3.8874 5.2265 3.4816 5.9781 2.1764 6.2598 1.0977 5.8517 5.4431 3.8005 4.3241 5.6800 6.9899 2.4934 2.5375 6.9943 5.4388 6.8557 1.7798 1.7749
H20 2.5715 3.8039 2.7552 4.3458 2.1591 4.7617 1.0969 4.6239 4.0400 3.0974 3.7839 3.9348 5.3488 2.5271 3.0764 5.4388 4.0642 5.4943 1.7798 1.7734
H21 3.3495 4.4259 2.8189 5.3629 2.1733 6.0574 1.0998 5.1246 4.3039 2.6227 3.8134 5.0431 6.2242 3.0816 2.5148 6.8557 5.4943 6.6580 1.7749 1.7734
Maximum atom distance is 6.9943Å 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 108.794 O1 C3 C5 108.794
C2 O1 C3 113.069 C2 C4 C6 112.781
C3 C5 C7 112.781
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 110.011 O1 C2 H9 110.169
O1 C3 H10 110.011 O1 C3 H11 110.169
C2 C4 H12 108.252 C2 C4 H13 108.260
C3 C5 H14 108.252 C3 C5 H15 108.260
C4 C2 H8 110.285 C4 C2 H9 110.650
C4 C6 H16 111.540 C4 C6 H17 110.208
C4 C6 H18 111.167 C5 C3 H10 110.285
C5 C3 H11 110.650 C5 C7 H19 111.540
C5 C7 H20 110.208 C5 C7 H21 111.167
C6 C4 H12 110.049 C6 C4 H13 110.659
C7 C5 H14 110.049 C7 C5 H15 110.659
H8 C2 H9 106.924 H10 C3 H11 106.924
H12 C4 H13 106.615 H14 C5 H15 106.615
H16 C6 H17 108.379 H16 C6 H18 107.743
H17 C6 H18 107.665 H19 C7 H20 108.379
H19 C7 H21 107.743 H20 C7 H21 107.665

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