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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

MP2/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1049   0.1014 -0.0266 0.0000
C2 0.0295 1.1690 0.8946   0.8580 -0.2551 1.1690
C3 -0.0295 -1.1690 0.8946   0.8729 -0.1980 -1.1690
C4 0.0000 2.3640 -0.0388   -0.0376 0.0098 2.3640
C5 0.0000 -2.3640 -0.0388   -0.0376 0.0098 -2.3640
C6 -1.2746 2.3982 -0.8766   -0.5253 1.4550 2.3982
C7 1.2746 -2.3982 -0.8766   -1.1707 -1.0111 -2.3982
H8 -0.8393 1.1915 1.5708   1.7321 0.4142 1.1915
H9 0.9337 1.1807 1.5207   1.2347 -1.2884 1.1807
H10 0.8393 -1.1915 1.5708   1.3071 -1.2097 -1.1915
H11 -0.9337 -1.1807 1.5207   1.7075 0.5183 -1.1807
H12 0.8778 2.3145 -0.6881   -0.8880 -0.6750 2.3145
H13 0.0918 3.2750 0.5593   0.5178 -0.2304 3.2750
H14 -0.8778 -2.3145 -0.6881   -0.4434 1.0235 -2.3145
H15 -0.0918 -3.2750 0.5593   0.5643 -0.0528 -3.2750
H16 -1.2780 3.2470 -1.5616   -1.1871 1.6318 3.2470
H17 -1.3661 1.4823 -1.4592   -1.0658 1.6910 1.4823
H18 -2.1561 2.4795 -0.2366   0.3171 2.1457 2.4795
H19 1.2780 -3.2470 -1.5616   -1.8343 -0.8409 -3.2470
H20 1.3661 -1.4823 -1.4592   -1.7576 -0.9520 -1.4823
H21 2.1561 -2.4795 -0.2366   -0.7748 -2.0259 -2.4795
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 1.4111 1.4111 2.3684 2.3684 2.8877 2.8877 2.0671 2.0665 2.0671 2.0665 2.5993 3.3076 2.5993 3.3076 3.8669 2.5514 3.3035 3.8669 2.5514 3.3035
C2 1.4111 2.3388 1.5166 3.6544 2.5196 4.1728 1.1012 1.0999 2.5855 2.6156 2.1300 2.1334 3.9324 4.4583 3.4728 2.7543 2.7881 5.2051 3.7890 4.3719
C3 1.4111 2.3388 3.6544 1.5166 4.1728 2.5196 2.5855 2.6156 1.1012 1.0999 3.9324 4.4583 2.1300 2.1334 5.2051 3.7890 4.3719 3.4728 2.7543 2.7881
C4 2.3684 1.5166 3.6544 4.7280 1.5256 5.0005 2.1611 2.1689 3.9921 3.9836 1.0930 1.0936 4.8043 5.6714 2.1753 2.1589 2.1682 5.9528 4.3218 5.3054
C5 2.3684 3.6544 1.5166 4.7280 5.0005 1.5256 3.9921 3.9836 2.1611 2.1689 4.8043 5.6714 1.0930 1.0936 5.9528 4.3218 5.3054 2.1753 2.1589 2.1682
C6 2.8877 2.5196 4.1728 1.5256 5.0005 5.4317 2.7632 3.4793 4.8315 4.3210 2.1623 2.1673 4.7331 5.9704 1.0908 1.0893 1.0923 6.2332 4.7298 5.9975
C7 2.8877 4.1728 2.5196 5.0005 1.5256 5.4317 4.8315 4.3210 2.7632 3.4793 4.7331 5.9704 2.1623 2.1673 6.2332 4.7298 5.9975 1.0908 1.0893 1.0923
H8 2.0671 1.1012 2.5855 2.1611 3.9921 2.7632 4.8315 1.7738 2.9149 2.3746 3.0516 2.4962 4.1709 4.6402 3.7722 3.0892 2.5806 5.8305 4.6037 5.0710
H9 2.0665 1.0999 2.6156 2.1689 3.9836 3.4793 4.3210 1.7738 2.3746 3.0106 2.4834 2.4534 4.5141 4.6722 4.3199 3.7762 3.7844 5.4059 4.0198 4.2402
H10 2.0671 2.5855 1.1012 3.9921 2.1611 4.8315 2.7632 2.9149 2.3746 1.7738 4.1709 4.6402 3.0516 2.4962 5.8305 4.6037 5.0710 3.7722 3.0892 2.5806
H11 2.0665 2.6156 1.0999 3.9836 2.1689 4.3210 3.4793 2.3746 3.0106 1.7738 4.5141 4.6722 2.4834 2.4534 5.4059 4.0198 4.2402 4.3199 3.7762 3.7844
H12 2.5993 2.1300 3.9324 1.0930 4.8043 2.1623 4.7331 3.0516 2.4834 4.1709 4.5141 1.7596 4.9508 5.8085 2.5060 2.5144 3.0717 5.6439 3.9050 4.9820
H13 3.3076 2.1334 4.4583 1.0936 5.6714 2.1673 5.9704 2.4962 2.4534 4.6402 4.6722 1.7596 5.8085 6.5525 2.5249 3.0681 2.5138 6.9600 5.3226 6.1651
H14 2.5993 3.9324 2.1300 4.8043 1.0930 4.7331 2.1623 4.1709 4.5141 3.0516 2.4834 4.9508 5.8085 1.7596 5.6439 3.9050 4.9820 2.5060 2.5144 3.0717
H15 3.3076 4.4583 2.1334 5.6714 1.0936 5.9704 2.1673 4.6402 4.6722 2.4962 2.4534 5.8085 6.5525 1.7596 6.9600 5.3226 6.1651 2.5249 3.0681 2.5138
H16 3.8669 3.4728 5.2051 2.1753 5.9528 1.0908 6.2332 3.7722 4.3199 5.8305 5.4059 2.5060 2.5249 5.6439 6.9600 1.7698 1.7652 6.9788 5.4192 6.8074
H17 2.5514 2.7543 3.7890 2.1589 4.3218 1.0893 4.7298 3.0892 3.7762 4.6037 4.0198 2.5144 3.0681 3.9050 5.3226 1.7698 1.7644 5.4192 4.0316 5.4402
H18 3.3035 2.7881 4.3719 2.1682 5.3054 1.0923 5.9975 2.5806 3.7844 5.0710 4.2402 3.0717 2.5138 4.9820 6.1651 1.7652 1.7644 6.8074 5.4402 6.5716
H19 3.8669 5.2051 3.4728 5.9528 2.1753 6.2332 1.0908 5.8305 5.4059 3.7722 4.3199 5.6439 6.9600 2.5060 2.5249 6.9788 5.4192 6.8074 1.7698 1.7652
H20 2.5514 3.7890 2.7543 4.3218 2.1589 4.7298 1.0893 4.6037 4.0198 3.0892 3.7762 3.9050 5.3226 2.5144 3.0681 5.4192 4.0316 5.4402 1.7698 1.7644
H21 3.3035 4.3719 2.7881 5.3054 2.1682 5.9975 1.0923 5.0710 4.2402 2.5806 3.7844 4.9820 6.1651 3.0717 2.5138 6.8074 5.4402 6.5716 1.7652 1.7644
Maximum atom distance is 6.9788Å 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 107.931 O1 C3 C5 107.931
C2 O1 C3 111.933 C2 C4 C6 111.830
C3 C5 C7 111.830
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 110.124 O1 C2 H9 110.155
O1 C3 H10 110.124 O1 C3 H11 110.155
C2 C4 H12 108.319 C2 C4 H13 108.547
C3 C5 H14 108.319 C3 C5 H15 108.547
C4 C2 H8 110.274 C4 C2 H9 110.974
C4 C6 H16 111.401 C4 C6 H17 110.184
C4 C6 H18 110.740 C5 C3 H10 110.274
C5 C3 H11 110.974 C5 C7 H19 111.401
C5 C7 H20 110.184 C5 C7 H21 110.740
C6 C4 H12 110.231 C6 C4 H13 110.595
C7 C5 H14 110.231 C7 C5 H15 110.595
H8 C2 H9 107.394 H10 C3 H11 107.394
H12 C4 H13 107.171 H14 C5 H15 107.171
H16 C6 H17 108.544 H16 C6 H18 107.912
H17 C6 H18 107.950 H19 C7 H20 108.544
H19 C7 H21 107.912 H20 C7 H21 107.950

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