return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B3LYP/STO-3G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.0344   0.0333 -0.0087 0.0000
C2 0.0031 1.1864 0.9071   0.8785 -0.2258 1.1864
C3 -0.0031 -1.1864 0.9071   0.8770 -0.2318 -1.1864
C4 0.0000 2.4526 -0.0081   -0.0078 0.0020 2.4526
C5 0.0000 -2.4526 -0.0081   -0.0078 0.0020 -2.4526
C6 -1.2787 2.5372 -0.8881   -1.1819 -1.0134 2.5372
C7 1.2787 -2.5372 -0.8881   -0.5368 1.4614 -2.5372
H8 -0.8917 1.1995 1.5732   1.2975 -1.2597 1.1995
H9 0.9047 1.2006 1.5642   1.7419 0.4809 1.2006
H10 0.8917 -1.1995 1.5732   1.7473 0.4660 -1.1995
H11 -0.9047 -1.2006 1.5642   1.2855 -1.2700 -1.2006
H12 0.8940 2.4242 -0.6548   -0.4082 1.0303 2.4242
H13 0.0789 3.3485 0.6325   0.6319 -0.0832 3.3485
H14 -0.8940 -2.4242 -0.6548   -0.8592 -0.6999 -2.4242
H15 -0.0789 -3.3485 0.6325   0.5922 -0.2359 -3.3485
H16 -1.2323 3.4111 -1.5559   -1.8164 -0.8000 3.4111
H17 -1.3741 1.6294 -1.5026   -1.8006 -0.9506 1.6294
H18 -2.1781 2.6268 -0.2596   -0.8006 -2.0421 2.6268
H19 1.2323 -3.4111 -1.5559   -1.1947 1.5849 -3.4111
H20 1.3741 -1.6294 -1.5026   -1.1074 1.7087 -1.6294
H21 2.1781 -2.6268 -0.2596   0.2981 2.1731 -2.6268
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 1.4728 1.4728 2.4530 2.4530 2.9873 2.9873 2.1452 2.1449 2.1452 2.1449 2.6741 3.4025 2.6741 3.4025 3.9602 2.6278 3.4250 3.9602 2.6278 3.4250
C2 1.4728 2.3728 1.5623 3.7524 2.5866 4.3261 1.1156 1.1158 2.6317 2.6371 2.1829 2.1808 4.0349 4.5440 3.5414 2.8106 2.8624 5.3585 3.9516 4.5423
C3 1.4728 2.3728 3.7524 1.5623 4.3261 2.5866 2.6317 2.6371 1.1156 1.1158 4.0349 4.5440 2.1829 2.1808 5.3585 3.9516 4.5423 3.5414 2.8106 2.8624
C4 2.4530 1.5623 3.7524 4.9053 1.5546 5.2258 2.2060 2.2041 4.0784 4.0789 1.1038 1.1042 5.0001 5.8370 2.1984 2.1908 2.1994 6.1885 4.5590 5.5325
C5 2.4530 3.7524 1.5623 4.9053 5.2258 1.5546 4.0784 4.0789 2.2060 2.2041 5.0001 5.8370 1.1038 1.1042 6.1885 4.5590 5.5325 2.1984 2.1908 2.1994
C6 2.9873 2.5866 4.3261 1.5546 5.2258 5.6825 2.8280 3.5451 4.9731 4.4861 2.1882 2.1940 4.9818 6.1963 1.1008 1.1005 1.1008 6.4911 4.9775 6.2460
C7 2.9873 4.3261 2.5866 5.2258 1.5546 5.6825 4.9731 4.4861 2.8280 3.5451 4.9818 6.1963 2.1882 2.1940 6.4911 4.9775 6.2460 1.1008 1.1005 1.1008
H8 2.1452 1.1156 2.6317 2.2060 4.0784 2.8280 4.9731 1.7964 2.9892 2.4002 3.1069 2.5388 4.2538 4.7149 3.8469 3.1430 2.6555 5.9632 4.7536 5.2368
H9 2.1449 1.1158 2.6371 2.2041 4.0789 3.5451 4.4861 1.7964 2.4002 3.0067 2.5340 2.4827 4.6151 4.7466 4.3804 3.8448 3.8554 5.5777 4.1994 4.4269
H10 2.1452 2.6317 1.1156 4.0784 2.2060 4.9731 2.8280 2.9892 2.4002 1.7964 4.2538 4.7149 3.1069 2.5388 5.9632 4.7536 5.2368 3.8469 3.1430 2.6555
H11 2.1449 2.6371 1.1158 4.0789 2.2041 4.4861 3.5451 2.4002 3.0067 1.7964 4.6151 4.7466 2.5340 2.4827 5.5777 4.1994 4.4269 4.3804 3.8448 3.8554
H12 2.6741 2.1829 4.0349 1.1038 5.0001 2.1882 4.9818 3.1069 2.5340 4.2538 4.6151 1.7822 5.1675 5.9940 2.5114 2.5485 3.1040 5.9141 4.1690 5.2266
H13 3.4025 2.1808 4.5440 1.1042 5.8370 2.1940 6.1963 2.5388 2.4827 4.7149 4.7466 1.7822 5.9940 6.6989 2.5519 3.1025 2.5319 7.1980 5.5692 6.3959
H14 2.6741 4.0349 2.1829 5.0001 1.1038 4.9818 2.1882 4.2538 4.6151 3.1069 2.5340 5.1675 5.9940 1.7822 5.9141 4.1690 5.2266 2.5114 2.5485 3.1040
H15 3.4025 4.5440 2.1808 5.8370 1.1042 6.1963 2.1940 4.7149 4.7466 2.5388 2.4827 5.9940 6.6989 1.7822 7.1980 5.5692 6.3959 2.5519 3.1025 2.5319
H16 3.9602 3.5414 5.3585 2.1984 6.1885 1.1008 6.4911 3.8469 4.3804 5.9632 5.5777 2.5114 2.5519 5.9141 7.1980 1.7881 1.7860 7.2537 5.6747 7.0546
H17 2.6278 2.8106 3.9516 2.1908 4.5590 1.1005 4.9775 3.1430 3.8448 4.7536 4.1994 2.5485 3.1025 4.1690 5.5692 1.7881 1.7850 5.6747 4.2628 5.6814
H18 3.4250 2.8624 4.5423 2.1994 5.5325 1.1008 6.2460 2.6555 3.8554 5.2368 4.4269 3.1040 2.5319 5.2266 6.3959 1.7860 1.7850 7.0546 5.6814 6.8247
H19 3.9602 5.3585 3.5414 6.1885 2.1984 6.4911 1.1008 5.9632 5.5777 3.8469 4.3804 5.9141 7.1980 2.5114 2.5519 7.2537 5.6747 7.0546 1.7881 1.7860
H20 2.6278 3.9516 2.8106 4.5590 2.1908 4.9775 1.1005 4.7536 4.1994 3.1430 3.8448 4.1690 5.5692 2.5485 3.1025 5.6747 4.2628 5.6814 1.7881 1.7850
H21 3.4250 4.5423 2.8624 5.5325 2.1994 6.2460 1.1008 5.2368 4.4269 2.6555 3.8554 5.2266 6.3959 3.1040 2.5319 7.0546 5.6814 6.8247 1.7860 1.7850
Maximum atom distance is 7.2537Å 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 107.805 O1 C3 C5 107.805
C2 O1 C3 107.325 C2 C4 C6 112.168
C3 C5 C7 112.168
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 111.195 O1 C2 H9 111.160
O1 C3 H10 111.195 O1 C3 H11 111.160
C2 C4 H12 108.705 C2 C4 H13 108.519
C3 C5 H14 108.705 C3 C5 H15 108.519
C4 C2 H8 109.797 C4 C2 H9 109.650
C4 C6 H16 110.606 C4 C6 H17 110.028
C4 C6 H18 110.688 C5 C3 H10 109.797
C5 C3 H11 109.650 C5 C7 H19 110.606
C5 C7 H20 110.028 C5 C7 H21 110.688
C6 C4 H12 109.632 C6 C4 H13 110.060
C7 C5 H14 109.632 C7 C5 H15 110.060
H8 C2 H9 107.234 H10 C3 H11 107.234
H12 C4 H13 107.639 H14 C5 H15 107.639
H16 C6 H17 108.649 H16 C6 H18 108.432
H17 C6 H18 108.372 H19 C7 H20 108.649
H19 C7 H21 108.432 H20 C7 H21 108.372

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