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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/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1084   0.1050 -0.0270 0.0000
C2 0.0282 1.1744 0.8952   0.8741 -0.1956 1.1744
C3 -0.0282 -1.1744 0.8952   0.8600 -0.2502 -1.1744
C4 0.0000 2.3820 -0.0302   -0.0293 0.0075 2.3820
C5 0.0000 -2.3820 -0.0302   -0.0293 0.0075 -2.3820
C6 -1.2668 2.4403 -0.8873   -1.1747 -1.0060 2.4403
C7 1.2668 -2.4403 -0.8873   -0.5440 1.4478 -2.4403
H8 -0.8431 1.1936 1.5752   1.3157 -1.2087 1.1936
H9 0.9378 1.1865 1.5208   1.7064 0.5297 1.1865
H10 0.8431 -1.1936 1.5752   1.7355 0.4244 -1.1936
H11 -0.9378 -1.1865 1.5208   1.2394 -1.2869 -1.1865
H12 0.8901 2.3475 -0.6729   -0.4301 1.0296 2.3475
H13 0.0851 3.2881 0.5867   0.5894 -0.0637 3.2881
H14 -0.8901 -2.3475 -0.6729   -0.8733 -0.6945 -2.3475
H15 -0.0851 -3.2881 0.5867   0.5470 -0.2284 -3.2881
H16 -1.2668 3.3251 -1.5349   -1.8020 -0.8448 3.3251
H17 -1.3460 1.5508 -1.5192   -1.8065 -0.9254 1.5508
H18 -2.1636 2.4867 -0.2554   -0.7860 -2.0319 2.4867
H19 1.2668 -3.3251 -1.5349   -1.1712 1.6090 -3.3251
H20 1.3460 -1.5508 -1.5192   -1.1363 1.6818 -1.5508
H21 2.1636 -2.4867 -0.2554   0.2913 2.1590 -2.4867
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 1.4140 1.4140 2.3860 2.3860 2.9242 2.9242 2.0705 2.0694 2.0705 2.0694 2.6293 3.3237 2.6293 3.3237 3.9193 2.6203 3.3162 3.9193 2.6203 3.3162
C2 1.4140 2.3496 1.5216 3.6750 2.5410 4.2164 1.1054 1.1040 2.5950 2.6266 2.1396 2.1368 3.9631 4.4746 3.4940 2.8035 2.8018 5.2617 3.8721 4.3918
C3 1.4140 2.3496 3.6750 1.5216 4.2164 2.5410 2.5950 2.6266 1.1054 1.1040 3.9631 4.4746 2.1396 2.1368 5.2617 3.8721 4.3918 3.4940 2.8035 2.8018
C4 2.3860 1.5216 3.6750 4.7639 1.5306 5.0590 2.1681 2.1712 4.0091 4.0024 1.0984 1.0995 4.8552 5.7041 2.1813 2.1725 2.1778 6.0365 4.4154 5.3325
C5 2.3860 3.6750 1.5216 4.7639 5.0590 1.5306 4.0091 4.0024 2.1681 2.1712 4.8552 5.7041 1.0984 1.0995 6.0365 4.4154 5.3325 2.1813 2.1725 2.1778
C6 2.9242 2.5410 4.2164 1.5306 5.0590 5.4990 2.7924 3.4973 4.8704 4.3659 2.1695 2.1723 4.8074 6.0318 1.0965 1.0940 1.0980 6.3307 4.8120 6.0367
C7 2.9242 4.2164 2.5410 5.0590 1.5306 5.4990 4.8704 4.3659 2.7924 3.4973 4.8074 6.0318 2.1695 2.1723 6.3307 4.8120 6.0367 1.0965 1.0940 1.0980
H8 2.0705 1.1054 2.5950 2.1681 4.0091 2.7924 4.8704 1.7818 2.9227 2.3827 3.0642 2.4951 4.1947 4.6516 3.7941 3.1553 2.6013 5.8773 4.6797 5.0928
H9 2.0694 1.1040 2.6266 2.1712 4.0024 3.4973 4.3659 1.7818 2.3827 3.0248 2.4824 2.4528 4.5435 4.6841 4.3326 3.8197 3.8032 5.4590 4.1112 4.2603
H10 2.0705 2.5950 1.1054 4.0091 2.1681 4.8704 2.7924 2.9227 2.3827 1.7818 4.1947 4.6516 3.0642 2.4951 5.8773 4.6797 5.0928 3.7941 3.1553 2.6013
H11 2.0694 2.6266 1.1040 4.0024 2.1712 4.3659 3.4973 2.3827 3.0248 1.7818 4.5435 4.6841 2.4824 2.4528 5.4590 4.1112 4.2603 4.3326 3.8197 3.8032
H12 2.6293 2.1396 3.9631 1.0984 4.8552 2.1695 4.8074 3.0642 2.4824 4.1947 4.5435 1.7661 5.0211 5.8563 2.5201 2.5201 3.0852 5.7500 4.0151 5.0165
H13 3.3237 2.1368 4.4746 1.0995 5.7041 2.1723 6.0318 2.4951 2.4528 4.6516 4.6841 1.7661 5.8563 6.5783 2.5159 3.0823 2.5313 7.0449 5.4258 6.1950
H14 2.6293 3.9631 2.1396 4.8552 1.0984 4.8074 2.1695 4.1947 4.5435 3.0642 2.4824 5.0211 5.8563 1.7661 5.7500 4.0151 5.0165 2.5201 2.5201 3.0852
H15 3.3237 4.4746 2.1368 5.7041 1.0995 6.0318 2.1723 4.6516 4.6841 2.4951 2.4528 5.8563 6.5783 1.7661 7.0449 5.4258 6.1950 2.5159 3.0823 2.5313
H16 3.9193 3.4940 5.2617 2.1813 6.0365 1.0965 6.3307 3.7941 4.3326 5.8773 5.4590 2.5201 2.5159 5.7500 7.0449 1.7761 1.7732 7.1164 5.5318 6.8689
H17 2.6203 2.8035 3.8721 2.1725 4.4154 1.0940 4.8120 3.1553 3.8197 4.6797 4.1112 2.5201 3.0823 4.0151 5.4258 1.7761 1.7725 5.5318 4.1069 5.4969
H18 3.3162 2.8018 4.3918 2.1778 5.3325 1.0980 6.0367 2.6013 3.8032 5.0928 4.2603 3.0852 2.5313 5.0165 6.1950 1.7732 1.7725 6.8689 5.4969 6.5924
H19 3.9193 5.2617 3.4940 6.0365 2.1813 6.3307 1.0965 5.8773 5.4590 3.7941 4.3326 5.7500 7.0449 2.5201 2.5159 7.1164 5.5318 6.8689 1.7761 1.7732
H20 2.6203 3.8721 2.8035 4.4154 2.1725 4.8120 1.0940 4.6797 4.1112 3.1553 3.8197 4.0151 5.4258 2.5201 3.0823 5.5318 4.1069 5.4969 1.7761 1.7725
H21 3.3162 4.3918 2.8018 5.3325 2.1778 6.0367 1.0980 5.0928 4.2603 2.6013 3.8032 5.0165 6.1950 3.0852 2.5313 6.8689 5.4969 6.5924 1.7732 1.7725
Maximum atom distance is 7.1164Å 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 108.682 O1 C3 C5 108.682
C2 O1 C3 112.373 C2 C4 C6 112.715
C3 C5 C7 112.715
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 109.938 O1 C2 H9 109.929
O1 C3 H10 109.938 O1 C3 H11 109.929
C2 C4 H12 108.417 C2 C4 H13 108.138
C3 C5 H14 108.417 C3 C5 H15 108.138
C4 C2 H8 110.228 C4 C2 H9 110.561
C4 C6 H16 111.191 C4 C6 H17 110.634
C4 C6 H18 110.814 C5 C3 H10 110.228
C5 C3 H11 110.561 C5 C7 H19 111.191
C5 C7 H20 110.634 C5 C7 H21 110.814
C6 C4 H12 110.136 C6 C4 H13 110.293
C7 C5 H14 110.136 C7 C5 H15 110.293
H8 C2 H9 107.499 H10 C3 H11 107.499
H12 C4 H13 106.946 H14 C5 H15 106.946
H16 C6 H17 108.355 H16 C6 H18 107.805
H17 C6 H18 107.919 H19 C7 H20 108.355
H19 C7 H21 107.805 H20 C7 H21 107.919

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