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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

MP2/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1093   0.1058 -0.0274 -0.0000
C2 0.0034 1.1823 0.9042   0.8746 -0.2298 1.1823
C3 -0.0034 -1.1823 0.9042   0.8763 -0.2233 -1.1823
C4 0.0000 2.3813 -0.0228   -0.0221 0.0057 2.3813
C5 0.0000 -2.3813 -0.0228   -0.0221 0.0057 -2.3813
C6 -1.2444 2.4407 -0.9018   -0.5613 1.4306 2.4407
C7 1.2444 -2.4407 -0.9018   -1.1848 -0.9788 -2.4407
H8 -0.8852 1.1949 1.5515   1.7238 0.4683 1.1949
H9 0.8917 1.1909 1.5494   1.2766 -1.2514 1.1909
H10 0.8852 -1.1949 1.5515   1.2803 -1.2457 -1.1949
H11 -0.8917 -1.1909 1.5494   1.7234 0.4751 -1.1909
H12 0.8989 2.3411 -0.6419   -0.8466 -0.7094 2.3411
H13 0.0723 3.2831 0.5916   0.5547 -0.2182 3.2831
H14 -0.8989 -2.3411 -0.6419   -0.3963 1.0310 -2.3411
H15 -0.0723 -3.2831 0.5916   0.5909 -0.0782 -3.2831
H16 -1.2264 3.3203 -1.5455   -1.1890 1.5744 3.3203
H17 -1.3112 1.5549 -1.5307   -1.1534 1.6528 1.5549
H18 -2.1467 2.4910 -0.2894   0.2576 2.1507 2.4910
H19 1.2264 -3.3203 -1.5455   -1.8035 -0.8001 -3.3203
H20 1.3112 -1.5549 -1.5307   -1.8103 -0.8859 -1.5549
H21 2.1467 -2.4910 -0.2894   -0.8180 -2.0057 -2.4910
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 1.4248 1.4248 2.3849 2.3849 2.9202 2.9202 2.0716 2.0706 2.0716 2.0706 2.6178 3.3192 2.6178 3.3192 3.9073 2.6127 3.3124 3.9073 2.6127 3.3124
C2 1.4248 2.3647 1.5155 3.6822 2.5303 4.2342 1.0994 1.0979 2.6169 2.6172 2.1296 2.1251 3.9521 4.4771 3.4763 2.7921 2.7857 5.2698 3.8899 4.4172
C3 1.4248 2.3647 3.6822 1.5155 4.2342 2.5303 2.6169 2.6172 1.0994 1.0979 3.9521 4.4771 2.1296 2.1251 5.2698 3.8899 4.4172 3.4763 2.7921 2.7857
C4 2.3849 1.5155 3.6822 4.7626 1.5247 5.0569 2.1609 2.1642 4.0064 4.0034 1.0922 1.0937 4.8468 5.6981 2.1690 2.1624 2.1659 6.0275 4.4143 5.3309
C5 2.3849 3.6822 1.5155 4.7626 5.0569 1.5247 4.0064 4.0034 2.1609 2.1642 4.8468 5.6981 1.0922 1.0937 6.0275 4.4143 5.3309 2.1690 2.1624 2.1659
C6 2.9202 2.5303 4.2342 1.5247 5.0569 5.4792 2.7749 3.4833 4.8756 4.3956 2.1613 2.1619 4.8012 6.0304 1.0902 1.0884 1.0916 6.3014 4.7844 6.0163
C7 2.9202 4.2342 2.5303 5.0569 1.5247 5.4792 4.8756 4.3956 2.7749 3.4833 4.8012 6.0304 2.1613 2.1619 6.3014 4.7844 6.0163 1.0902 1.0884 1.0916
H8 2.0716 1.0994 2.6169 2.1609 4.0064 2.7749 4.8756 1.7769 2.9742 2.3858 3.0509 2.4898 4.1611 4.6514 3.7717 3.1323 2.5808 5.8684 4.6782 5.1154
H9 2.0706 1.0979 2.6172 2.1642 4.0034 3.4833 4.3956 1.7769 2.3858 2.9755 2.4748 2.4426 4.5258 4.6759 4.3127 3.8042 3.7819 5.4810 4.1475 4.3026
H10 2.0716 2.6169 1.0994 4.0064 2.1609 4.8756 2.7749 2.9742 2.3858 1.7769 4.1611 4.6514 3.0509 2.4898 5.8684 4.6782 5.1154 3.7717 3.1323 2.5808
H11 2.0706 2.6172 1.0979 4.0034 2.1642 4.3956 3.4833 2.3858 2.9755 1.7769 4.5258 4.6759 2.4748 2.4426 5.4810 4.1475 4.3026 4.3127 3.8042 3.7819
H12 2.6178 2.1296 3.9521 1.0922 4.8468 2.1613 4.8012 3.0509 2.4748 4.1611 4.5258 1.7585 5.0154 5.8392 2.5084 2.5085 3.0695 5.7424 4.0172 5.0030
H13 3.3192 2.1251 4.4771 1.0937 5.6981 2.1619 6.0304 2.4898 2.4426 4.6514 4.6759 1.7585 5.8392 6.5679 2.5011 3.0668 2.5155 7.0360 5.4263 6.1984
H14 2.6178 3.9521 2.1296 4.8468 1.0922 4.8012 2.1613 4.1611 4.5258 3.0509 2.4748 5.0154 5.8392 1.7585 5.7424 4.0172 5.0030 2.5084 2.5085 3.0695
H15 3.3192 4.4771 2.1251 5.6981 1.0937 6.0304 2.1619 4.6514 4.6759 2.4898 2.4426 5.8392 6.5679 1.7585 7.0360 5.4263 6.1984 2.5011 3.0668 2.5155
H16 3.9073 3.4763 5.2698 2.1690 6.0275 1.0902 6.3014 3.7717 4.3127 5.8684 5.4810 2.5084 2.5011 5.7424 7.0360 1.7676 1.7642 7.0791 5.4961 6.8357
H17 2.6127 2.7921 3.8899 2.1624 4.4143 1.0884 4.7844 3.1323 3.8042 4.6782 4.1475 2.5085 3.0668 4.0172 5.4263 1.7676 1.7649 5.4961 4.0678 5.4650
H18 3.3124 2.7857 4.4172 2.1659 5.3309 1.0916 6.0163 2.5808 3.7819 5.1154 4.3026 3.0695 2.5155 5.0030 6.1984 1.7642 1.7649 6.8357 5.4650 6.5767
H19 3.9073 5.2698 3.4763 6.0275 2.1690 6.3014 1.0902 5.8684 5.4810 3.7717 4.3127 5.7424 7.0360 2.5084 2.5011 7.0791 5.4961 6.8357 1.7676 1.7642
H20 2.6127 3.8899 2.7921 4.4143 2.1624 4.7844 1.0884 4.6782 4.1475 3.1323 3.8042 4.0172 5.4263 2.5085 3.0668 5.4961 4.0678 5.4650 1.7676 1.7649
H21 3.3124 4.4172 2.7857 5.3309 2.1659 6.0163 1.0916 5.1154 4.3026 2.5808 3.7819 5.0030 6.1984 3.0695 2.5155 6.8357 5.4650 6.5767 1.7642 1.7649
Maximum atom distance is 7.0791Å 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 108.372 O1 C3 C5 108.372
C2 O1 C3 112.168 C2 C4 C6 112.661
C3 C5 C7 112.661
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 109.638 O1 C2 H9 109.650
O1 C3 H10 109.638 O1 C3 H11 109.650
C2 C4 H12 108.406 C2 C4 H13 107.972
C3 C5 H14 108.406 C3 C5 H15 107.972
C4 C2 H8 110.444 C4 C2 H9 110.798
C4 C6 H16 111.000 C4 C6 H17 110.578
C4 C6 H18 110.668 C5 C3 H10 110.444
C5 C3 H11 110.798 C5 C7 H19 111.000
C5 C7 H20 110.578 C5 C7 H21 110.668
C6 C4 H12 110.263 C6 C4 H13 110.227
C7 C5 H14 110.263 C7 C5 H15 110.227
H8 C2 H9 107.932 H10 C3 H11 107.932
H12 C4 H13 107.123 H14 C5 H15 107.123
H16 C6 H17 108.455 H16 C6 H18 107.921
H17 C6 H18 108.115 H19 C7 H20 108.455
H19 C7 H21 107.921 H20 C7 H21 108.115

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