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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

QCISD/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 0.1115   0.1080 -0.0280 0.0000
C2 0.0278 1.1716 0.8948   0.8593 -0.2513 1.1716
C3 -0.0278 -1.1716 0.8948   0.8732 -0.1975 -1.1716
C4 0.0000 2.3709 -0.0394   -0.0382 0.0099 2.3709
C5 0.0000 -2.3709 -0.0394   -0.0382 0.0099 -2.3709
C6 -1.2776 2.4209 -0.8790   -0.5305 1.4572 2.4209
C7 1.2776 -2.4209 -0.8790   -1.1713 -1.0163 -2.4209
H8 -0.8411 1.1961 1.5719   1.7326 0.4200 1.1961
H9 0.9324 1.1880 1.5214   1.2390 -1.2841 1.1880
H10 0.8411 -1.1961 1.5719   1.3107 -1.2084 -1.1961
H11 -0.9324 -1.1880 1.5214   1.7066 0.5210 -1.1880
H12 0.8774 2.3205 -0.6918   -0.8897 -0.6758 2.3205
H13 0.0976 3.2810 0.5618   0.5193 -0.2354 3.2810
H14 -0.8774 -2.3205 -0.6918   -0.4496 1.0228 -2.3205
H15 -0.0976 -3.2810 0.5618   0.5683 -0.0464 -3.2810
H16 -1.2722 3.2774 -1.5573   -1.1885 1.6221 3.2774
H17 -1.3782 1.5107 -1.4721   -1.0794 1.7034 1.5107
H18 -2.1607 2.5051 -0.2385   0.3110 2.1514 2.5051
H19 1.2722 -3.2774 -1.5573   -1.8266 -0.8409 -3.2774
H20 1.3782 -1.5107 -1.4721   -1.7707 -0.9650 -1.5107
H21 2.1607 -2.5051 -0.2385   -0.7727 -2.0318 -2.5051
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 1.4096 1.4096 2.3757 2.3757 2.9111 2.9111 2.0665 2.0660 2.0665 2.0660 2.6076 3.3132 2.6076 3.3132 3.8916 2.5864 3.3267 3.8916 2.5864 3.3267
C2 1.4096 2.3439 1.5205 3.6637 2.5321 4.1970 1.1018 1.1005 2.5934 2.6234 2.1352 2.1367 3.9409 4.4668 3.4839 2.7739 2.8022 5.2302 3.8237 4.3991
C3 1.4096 2.3439 3.6637 1.5205 4.1970 2.5321 2.5934 2.6234 1.1018 1.1005 3.9409 4.4668 2.1352 2.1367 5.2302 3.8237 4.3991 3.4839 2.7739 2.8022
C4 2.3757 1.5205 3.6637 4.7418 1.5296 5.0298 2.1642 2.1690 4.0034 3.9964 1.0945 1.0951 4.8171 5.6846 2.1781 2.1661 2.1740 5.9854 4.3611 5.3370
C5 2.3757 3.6637 1.5205 4.7418 5.0298 1.5296 4.0034 3.9964 2.1642 2.1690 4.8171 5.6846 1.0945 1.0951 5.9854 4.3611 5.3370 2.1781 2.1661 2.1740
C6 2.9111 2.5321 4.1970 1.5296 5.0298 5.4747 2.7744 3.4880 4.8558 4.3480 2.1654 2.1695 4.7619 5.9983 1.0925 1.0911 1.0942 6.2795 4.7815 6.0414
C7 2.9111 4.1970 2.5321 5.0298 1.5296 5.4747 4.8558 4.3480 2.7744 3.4880 4.7619 5.9983 2.1654 2.1695 6.2795 4.7815 6.0414 1.0925 1.0911 1.0942
H8 2.0665 1.1018 2.5934 2.1642 4.0034 2.7744 4.8558 1.7742 2.9244 2.3864 3.0563 2.4996 4.1823 4.6494 3.7828 3.1070 2.5947 5.8540 4.6387 5.0978
H9 2.0660 1.1005 2.6234 2.1690 3.9964 3.4880 4.3480 1.7742 2.3864 3.0203 2.4867 2.4492 4.5257 4.6854 4.3248 3.7953 3.7946 5.4345 4.0550 4.2714
H10 2.0665 2.5934 1.1018 4.0034 2.1642 4.8558 2.7744 2.9244 2.3864 1.7742 4.1823 4.6494 3.0563 2.4996 5.8540 4.6387 5.0978 3.7828 3.1070 2.5947
H11 2.0660 2.6234 1.1005 3.9964 2.1690 4.3480 3.4880 2.3864 3.0203 1.7742 4.5257 4.6854 2.4867 2.4492 5.4345 4.0550 4.2714 4.3248 3.7953 3.7946
H12 2.6076 2.1352 3.9409 1.0945 4.8171 2.1654 4.7619 3.0563 2.4867 4.1823 4.5257 1.7612 4.9616 5.8222 2.5071 2.5204 3.0772 5.6781 3.9418 5.0139
H13 3.3132 2.1367 4.4668 1.0951 5.6846 2.1695 5.9983 2.4996 2.4492 4.6494 4.6854 1.7612 5.8222 6.5649 2.5233 3.0739 2.5184 6.9916 5.3607 6.1948
H14 2.6076 3.9409 2.1352 4.8171 1.0945 4.7619 2.1654 4.1823 4.5257 3.0563 2.4867 4.9616 5.8222 1.7612 5.6781 3.9418 5.0139 2.5071 2.5204 3.0772
H15 3.3132 4.4668 2.1367 5.6846 1.0951 5.9983 2.1695 4.6494 4.6854 2.4996 2.4492 5.8222 6.5649 1.7612 6.9916 5.3607 6.1948 2.5233 3.0739 2.5184
H16 3.8916 3.4839 5.2302 2.1781 5.9854 1.0925 6.2795 3.7828 4.3248 5.8540 5.4345 2.5071 2.5233 5.6781 6.9916 1.7719 1.7678 7.0313 5.4734 6.8529
H17 2.5864 2.7739 3.8237 2.1661 4.3611 1.0911 4.7815 3.1070 3.7953 4.6387 4.0550 2.5204 3.0739 3.9418 5.3607 1.7719 1.7672 5.4734 4.0899 5.4930
H18 3.3267 2.8022 4.3991 2.1740 5.3370 1.0942 6.0414 2.5947 3.7946 5.0978 4.2714 3.0772 2.5184 5.0139 6.1948 1.7678 1.7672 6.8529 5.4930 6.6164
H19 3.8916 5.2302 3.4839 5.9854 2.1781 6.2795 1.0925 5.8540 5.4345 3.7828 4.3248 5.6781 6.9916 2.5071 2.5233 7.0313 5.4734 6.8529 1.7719 1.7678
H20 2.5864 3.8237 2.7739 4.3611 2.1661 4.7815 1.0911 4.6387 4.0550 3.1070 3.7953 3.9418 5.3607 2.5204 3.0739 5.4734 4.0899 5.4930 1.7719 1.7672
H21 3.3267 4.3991 2.8022 5.3370 2.1740 6.0414 1.0942 5.0978 4.2714 2.5947 3.7946 5.0139 6.1948 3.0772 2.5184 6.8529 5.4930 6.6164 1.7678 1.7672
Maximum atom distance is 7.0313Å 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 108.287 O1 C3 C5 108.287
C2 O1 C3 112.484 C2 C4 C6 112.232
C3 C5 C7 112.232
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 110.145 O1 C2 H9 110.180
O1 C3 H10 110.145 O1 C3 H11 110.180
C2 C4 H12 108.375 C2 C4 H13 108.455
C3 C5 H14 108.375 C3 C5 H15 108.455
C4 C2 H8 110.218 C4 C2 H9 110.679
C4 C6 H16 111.242 C4 C6 H17 110.374
C4 C6 H18 110.811 C5 C3 H10 110.218
C5 C3 H11 110.679 C5 C7 H19 111.242
C5 C7 H20 110.374 C5 C7 H21 110.811
C6 C4 H12 110.114 C6 C4 H13 110.403
C7 C5 H14 110.114 C7 C5 H15 110.403
H8 C2 H9 107.337 H10 C3 H11 107.337
H12 C4 H13 107.100 H14 C5 H15 107.100
H16 C6 H17 108.480 H16 C6 H18 107.885
H17 C6 H18 107.936 H19 C7 H20 108.480
H19 C7 H21 107.885 H20 C7 H21 107.936

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