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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*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1141   0.1105 -0.0287 0.0000
C2 0.0221 1.1815 0.9021   0.8675 -0.2484 1.1815
C3 -0.0221 -1.1815 0.9021   0.8786 -0.2056 -1.1815
C4 0.0000 2.3796 -0.0340   -0.0329 0.0085 2.3796
C5 0.0000 -2.3796 -0.0340   -0.0329 0.0085 -2.3796
C6 -1.2646 2.4347 -0.8917   -0.5448 1.4483 2.4347
C7 1.2646 -2.4347 -0.8917   -1.1812 -0.9995 -2.4347
H8 -0.8540 1.2036 1.5761   1.7403 0.4299 1.2036
H9 0.9269 1.1971 1.5355   1.2529 -1.2834 1.1971
H10 0.8540 -1.2036 1.5761   1.3105 -1.2231 -1.2036
H11 -0.9269 -1.1971 1.5355   1.7194 0.5107 -1.1971
H12 0.8901 2.3329 -0.6763   -0.8785 -0.6913 2.3329
H13 0.0898 3.2934 0.5720   0.5310 -0.2309 3.2934
H14 -0.8901 -2.3329 -0.6763   -0.4306 1.0316 -2.3329
H15 -0.0898 -3.2934 0.5720   0.5762 -0.0570 -3.2934
H16 -1.2547 3.3087 -1.5548   -1.1891 1.6055 3.3087
H17 -1.3497 1.5333 -1.5070   -1.1189 1.6855 1.5333
H18 -2.1611 2.5009 -0.2604   0.2918 2.1571 2.5009
H19 1.2547 -3.3087 -1.5548   -1.8205 -0.8231 -3.3087
H20 1.3497 -1.5333 -1.5070   -1.7982 -0.9271 -1.5333
H21 2.1611 -2.5009 -0.2604   -0.7958 -2.0260 -2.5009
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 1.4203 1.4203 2.3842 2.3842 2.9222 2.9222 2.0773 2.0766 2.0773 2.0766 2.6191 3.3262 2.6191 3.3262 3.9125 2.6079 3.3264 3.9125 2.6079 3.3264
C2 1.4203 2.3635 1.5205 3.6822 2.5385 4.2236 1.1056 1.1046 2.6144 2.6381 2.1379 2.1385 3.9592 4.4884 3.4916 2.7946 2.8033 5.2648 3.8648 4.4144
C3 1.4203 2.3635 3.6822 1.5205 4.2236 2.5385 2.6144 2.6381 1.1056 1.1046 3.9592 4.4884 2.1379 2.1385 5.2648 3.8648 4.4144 3.4916 2.7946 2.8033
C4 2.3842 1.5205 3.6822 4.7592 1.5291 5.0510 2.1690 2.1727 4.0201 4.0143 1.0987 1.1001 4.8387 5.7059 2.1796 2.1698 2.1763 6.0203 4.3934 5.3423
C5 2.3842 3.6822 1.5205 4.7592 5.0510 1.5291 4.0201 4.0143 2.1690 2.1727 4.8387 5.7059 1.0987 1.1001 6.0203 4.3934 5.3423 2.1796 2.1698 2.1763
C6 2.9222 2.5385 4.2236 1.5291 5.0510 5.4871 2.7883 3.4966 4.8802 4.3813 2.1678 2.1712 4.7872 6.0277 1.0971 1.0948 1.0985 6.3067 4.7915 6.0410
C7 2.9222 4.2236 2.5385 5.0510 1.5291 5.4871 4.8802 4.3813 2.7883 3.4966 4.7872 6.0277 2.1678 2.1712 6.3067 4.7915 6.0410 1.0971 1.0948 1.0985
H8 2.0773 1.1056 2.6144 2.1690 4.0201 2.7883 4.8802 1.7813 2.9516 2.4021 3.0644 2.5032 4.1931 4.6706 3.7940 3.1401 2.6008 5.8831 4.6747 5.1173
H9 2.0766 1.1046 2.6381 2.1727 4.0143 3.4966 4.3813 1.7813 2.4021 3.0279 2.4867 2.4543 4.5448 4.7038 4.3322 3.8149 3.8027 5.4736 4.1099 4.2923
H10 2.0773 2.6144 1.1056 4.0201 2.1690 4.8802 2.7883 2.9516 2.4021 1.7813 4.1931 4.6706 3.0644 2.5032 5.8831 4.6747 5.1173 3.7940 3.1401 2.6008
H11 2.0766 2.6381 1.1046 4.0143 2.1727 4.3813 3.4966 2.4021 3.0279 1.7813 4.5448 4.7038 2.4867 2.4543 5.4736 4.1099 4.2923 4.3322 3.8149 3.8027
H12 2.6191 2.1379 3.9592 1.0987 4.8387 2.1678 4.7872 3.0644 2.4867 4.1931 4.5448 1.7667 4.9939 5.8458 2.5148 2.5192 3.0840 5.7213 3.9811 5.0154
H13 3.3262 2.1385 4.4884 1.1001 5.7059 2.1712 6.0277 2.5032 2.4543 4.6706 4.7038 1.7667 5.8458 6.5892 2.5162 3.0810 2.5273 7.0333 5.4042 6.2093
H14 2.6191 3.9592 2.1379 4.8387 1.0987 4.7872 2.1678 4.1931 4.5448 3.0644 2.4867 4.9939 5.8458 1.7667 5.7213 3.9811 5.0154 2.5148 2.5192 3.0840
H15 3.3262 4.4884 2.1385 5.7059 1.1001 6.0277 2.1712 4.6706 4.7038 2.5032 2.4543 5.8458 6.5892 1.7667 7.0333 5.4042 6.2093 2.5162 3.0810 2.5273
H16 3.9125 3.4916 5.2648 2.1796 6.0203 1.0971 6.3067 3.7940 4.3322 5.8831 5.4736 2.5148 2.5162 5.7213 7.0333 1.7787 1.7747 7.0773 5.4982 6.8625
H17 2.6079 2.7946 3.8648 2.1698 4.3934 1.0948 4.7915 3.1401 3.8149 4.6747 4.1099 2.5192 3.0810 3.9811 5.4042 1.7787 1.7745 5.4982 4.0854 5.4913
H18 3.3264 2.8033 4.4144 2.1763 5.3423 1.0985 6.0410 2.6008 3.8027 5.1173 4.2923 3.0840 2.5273 5.0154 6.2093 1.7747 1.7745 6.8625 5.4913 6.6105
H19 3.9125 5.2648 3.4916 6.0203 2.1796 6.3067 1.0971 5.8831 5.4736 3.7940 4.3322 5.7213 7.0333 2.5148 2.5162 7.0773 5.4982 6.8625 1.7787 1.7747
H20 2.6079 3.8648 2.7946 4.3934 2.1698 4.7915 1.0948 4.6747 4.1099 3.1401 3.8149 3.9811 5.4042 2.5192 3.0810 5.4982 4.0854 5.4913 1.7787 1.7745
H21 3.3264 4.4144 2.8033 5.3423 2.1763 6.0410 1.0985 5.1173 4.2923 2.6008 3.8027 5.0154 6.2093 3.0840 2.5273 6.8625 5.4913 6.6105 1.7747 1.7745
Maximum atom distance is 7.0773Å 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 108.283 O1 C3 C5 108.283
C2 O1 C3 112.613 C2 C4 C6 112.694
C3 C5 C7 112.694
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 110.027 O1 C2 H9 110.036
O1 C3 H10 110.027 O1 C3 H11 110.036
C2 C4 H12 108.342 C2 C4 H13 108.313
C3 C5 H14 108.342 C3 C5 H15 108.313
C4 C2 H8 110.368 C4 C2 H9 110.724
C4 C6 H16 111.120 C4 C6 H17 110.482
C4 C6 H18 110.776 C5 C3 H10 110.368
C5 C3 H11 110.724 C5 C7 H19 111.120
C5 C7 H20 110.482 C5 C7 H21 110.776
C6 C4 H12 110.094 C6 C4 H13 110.277
C7 C5 H14 110.094 C7 C5 H15 110.277
H8 C2 H9 107.407 H10 C3 H11 107.407
H12 C4 H13 106.927 H14 C5 H15 106.927
H16 C6 H17 108.482 H16 C6 H18 107.865
H17 C6 H18 108.006 H19 C7 H20 108.482
H19 C7 H21 107.865 H20 C7 H21 108.006

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