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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

B97D3/aug-cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.0992   0.0960 -0.0249 -0.0000
C2 0.0104 1.1856 0.8862   0.8551 -0.2328 1.1856
C3 -0.0104 -1.1856 0.8862   0.8604 -0.2127 -1.1856
C4 0.0000 2.4000 -0.0305   -0.0295 0.0077 2.4000
C5 0.0000 -2.4000 -0.0305   -0.0295 0.0077 -2.4000
C6 -1.2702 2.5142 -0.8763   -0.5289 1.4497 2.5142
C7 1.2702 -2.5142 -0.8763   -1.1674 -1.0092 -2.5142
H8 -0.8735 1.1994 1.5497   1.7194 0.4559 1.1994
H9 0.9062 1.1968 1.5308   1.2539 -1.2619 1.1968
H10 0.8735 -1.1994 1.5497   1.2804 -1.2349 -1.1994
H11 -0.9062 -1.1968 1.5308   1.7094 0.4924 -1.1968
H12 0.8828 2.3549 -0.6800   -0.8801 -0.6836 2.3549
H13 0.1158 3.2926 0.5977   0.5494 -0.2623 3.2926
H14 -0.8828 -2.3549 -0.6800   -0.4363 1.0254 -2.3549
H15 -0.1158 -3.2926 0.5977   0.6076 -0.0381 -3.2926
H16 -1.2435 3.4068 -1.5097   -1.1487 1.5830 3.4068
H17 -1.3872 1.6404 -1.5229   -1.1253 1.7254 1.6404
H18 -2.1597 2.5816 -0.2388   0.3117 2.1504 2.5816
H19 1.2435 -3.4068 -1.5097   -1.7738 -0.8241 -3.4068
H20 1.3872 -1.6404 -1.5229   -1.8227 -0.9599 -1.6404
H21 2.1597 -2.5816 -0.2388   -0.7739 -2.0304 -2.5816
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 1.4230 1.4230 2.4035 2.4035 2.9810 2.9810 2.0749 2.0743 2.0749 2.0743 2.6329 3.3321 2.6329 3.3321 3.9675 2.6919 3.3828 3.9675 2.6919 3.3828
C2 1.4230 2.3712 1.5216 3.7009 2.5518 4.2874 1.1052 1.1037 2.6217 2.6327 2.1405 2.1293 3.9732 4.4892 3.4995 2.8220 2.8149 5.3245 3.9605 4.4807
C3 1.4230 2.3712 3.7009 1.5216 4.2874 2.5518 2.6217 2.6327 1.1052 1.1037 3.9732 4.4892 2.1405 2.1293 5.3245 3.9605 4.4807 3.4995 2.8220 2.8149
C4 2.4035 1.5216 3.7009 4.8001 1.5303 5.1457 2.1683 2.1695 4.0269 4.0244 1.0969 1.0976 4.8797 5.7283 2.1790 2.1745 2.1773 6.1199 4.5251 5.4336
C5 2.4035 3.7009 1.5216 4.8001 5.1457 1.5303 4.0269 4.0244 2.1683 2.1695 4.8797 5.7283 1.0969 1.0976 6.1199 4.5251 5.4336 2.1790 2.1745 2.1773
C6 2.9810 2.5518 4.2874 1.5303 5.1457 5.6337 2.7877 3.5023 4.9266 4.4382 2.1678 2.1679 4.8885 6.1011 1.0948 1.0933 1.0964 6.4635 4.9740 6.1756
C7 2.9810 4.2874 2.5518 5.1457 1.5303 5.6337 4.9266 4.4382 2.7877 3.5023 4.8885 6.1011 2.1678 2.1679 6.4635 4.9740 6.1756 1.0948 1.0933 1.0964
H8 2.0749 1.1052 2.6217 2.1683 4.0269 2.7877 4.9266 1.7798 2.9675 2.3965 3.0645 2.5032 4.1958 4.6538 3.7907 3.1463 2.6006 5.9210 4.7556 5.1667
H9 2.0743 1.1037 2.6327 2.1695 4.0244 3.5023 4.4382 1.7798 2.3965 3.0023 2.4959 2.4265 4.5500 4.6978 4.3301 3.8447 3.8012 5.5273 4.1959 4.3564
H10 2.0749 2.6217 1.1052 4.0269 2.1683 4.9266 2.7877 2.9675 2.3965 1.7798 4.1958 4.6538 3.0645 2.5032 5.9210 4.7556 5.1667 3.7907 3.1463 2.6006
H11 2.0743 2.6327 1.1037 4.0244 2.1695 4.4382 3.5023 2.3965 3.0023 1.7798 4.5500 4.6978 2.4959 2.4265 5.5273 4.1959 4.3564 4.3301 3.8447 3.8012
H12 2.6329 2.1405 3.9732 1.0969 4.8797 2.1678 4.8885 3.0645 2.4959 4.1958 4.5500 1.7607 5.0299 5.8757 2.5131 2.5247 3.0827 5.8323 4.1143 5.1181
H13 3.3321 2.1293 4.4892 1.0976 5.7283 2.1679 6.1011 2.5032 2.4265 4.6538 4.6978 1.7607 5.8757 6.5892 2.5104 3.0799 2.5265 7.1129 5.5179 6.2756
H14 2.6329 3.9732 2.1405 4.8797 1.0969 4.8885 2.1678 4.1958 4.5500 3.0645 2.4959 5.0299 5.8757 1.7607 5.8323 4.1143 5.1181 2.5131 2.5247 3.0827
H15 3.3321 4.4892 2.1293 5.7283 1.0976 6.1011 2.1679 4.6538 4.6978 2.5032 2.4265 5.8757 6.5892 1.7607 7.1129 5.5179 6.2756 2.5104 3.0799 2.5265
H16 3.9675 3.4995 5.3245 2.1790 6.1199 1.0948 6.4635 3.7907 4.3301 5.9210 5.5273 2.5131 2.5104 5.8323 7.1129 1.7722 1.7708 7.2532 5.6916 7.0041
H17 2.6919 2.8220 3.9605 2.1745 4.5251 1.0933 4.9740 3.1463 3.8447 4.7556 4.1959 2.5247 3.0799 4.1143 5.5179 1.7722 1.7696 5.6916 4.2967 5.6617
H18 3.3828 2.8149 4.4807 2.1773 5.4336 1.0964 6.1756 2.6006 3.8012 5.1667 4.3564 3.0827 2.5265 5.1181 6.2756 1.7708 1.7696 7.0041 5.6617 6.7317
H19 3.9675 5.3245 3.4995 6.1199 2.1790 6.4635 1.0948 5.9210 5.5273 3.7907 4.3301 5.8323 7.1129 2.5131 2.5104 7.2532 5.6916 7.0041 1.7722 1.7708
H20 2.6919 3.9605 2.8220 4.5251 2.1745 4.9740 1.0933 4.7556 4.1959 3.1463 3.8447 4.1143 5.5179 2.5247 3.0799 5.6916 4.2967 5.6617 1.7722 1.7696
H21 3.3828 4.4807 2.8149 5.4336 2.1773 6.1756 1.0964 5.1667 4.3564 2.6006 3.8012 5.1181 6.2756 3.0827 2.5265 7.0041 5.6617 6.7317 1.7708 1.7696
Maximum atom distance is 7.2532Å 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 109.374 O1 C3 C5 109.374
C2 O1 C3 112.849 C2 C4 C6 113.463
C3 C5 C7 113.463
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 109.669 O1 C2 H9 109.715
O1 C3 H10 109.669 O1 C3 H11 109.715
C2 C4 H12 108.567 C2 C4 H13 107.667
C3 C5 H14 108.567 C3 C5 H15 107.667
C4 C2 H8 110.254 C4 C2 H9 110.443
C4 C6 H16 111.120 C4 C6 H17 110.860
C4 C6 H18 110.891 C5 C3 H10 110.254
C5 C3 H11 110.443 C5 C7 H19 111.120
C5 C7 H20 110.860 C5 C7 H21 110.891
C6 C4 H12 110.109 C6 C4 H13 110.076
C7 C5 H14 110.109 C7 C5 H15 110.076
H8 C2 H9 107.361 H10 C3 H11 107.361
H12 C4 H13 106.704 H14 C5 H15 106.704
H16 C6 H17 108.179 H16 C6 H18 107.824
H17 C6 H18 107.832 H19 C7 H20 108.179
H19 C7 H21 107.824 H20 C7 H21 107.832

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