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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

B3LYP/CEP-121G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1102   0.1067 -0.0278 0.0000
C2 0.0094 1.1924 0.8993   0.8678 -0.2361 1.1924
C3 -0.0094 -1.1924 0.8993   0.8726 -0.2179 -1.1924
C4 0.0000 2.4132 -0.0319   -0.0309 0.0081 2.4132
C5 0.0000 -2.4132 -0.0319   -0.0309 0.0081 -2.4132
C6 -1.2783 2.5197 -0.8900   -0.5385 1.4616 2.5197
C7 1.2783 -2.5197 -0.8900   -1.1839 -1.0123 -2.5197
H8 -0.8752 1.2102 1.5646   1.7349 0.4519 1.2102
H9 0.9084 1.2089 1.5431   1.2638 -1.2685 1.2089
H10 0.8752 -1.2102 1.5646   1.2930 -1.2418 -1.2102
H11 -0.9084 -1.2089 1.5431   1.7224 0.4895 -1.2089
H12 0.8853 2.3619 -0.6817   -0.8830 -0.6846 2.3619
H13 0.1135 3.3138 0.5903   0.5425 -0.2589 3.3138
H14 -0.8853 -2.3619 -0.6817   -0.4361 1.0287 -2.3619
H15 -0.1135 -3.3138 0.5903   0.5998 -0.0391 -3.3138
H16 -1.2398 3.3989 -1.5467   -1.1836 1.5901 3.3989
H17 -1.4015 1.6299 -1.5173   -1.1144 1.7391 1.6299
H18 -2.1727 2.6132 -0.2576   0.2992 2.1674 2.6132
H19 1.2398 -3.3989 -1.5467   -1.8095 -0.8093 -3.3989
H20 1.4015 -1.6299 -1.5173   -1.8219 -0.9732 -1.6299
H21 2.1727 -2.6132 -0.2576   -0.7976 -2.0373 -2.6132
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 1.4299 1.4299 2.4174 2.4174 2.9973 2.9973 2.0847 2.0832 2.0847 2.0832 2.6438 3.3503 2.6438 3.3503 3.9793 2.6962 3.4183 3.9793 2.6962 3.4183
C2 1.4299 2.3848 1.5355 3.7239 2.5733 4.3118 1.1070 1.1059 2.6390 2.6501 2.1528 2.1464 3.9916 4.5184 3.5231 2.8324 2.8493 5.3456 3.9678 4.5277
C3 1.4299 2.3848 3.7239 1.5355 4.3118 2.5733 2.6390 2.6501 1.1070 1.1059 3.9916 4.5184 2.1528 2.1464 5.3456 3.9678 4.5277 3.5231 2.8324 2.8493
C4 2.4174 1.5355 3.7239 4.8264 1.5433 5.1676 2.1823 2.1809 4.0551 4.0529 1.0993 1.1005 4.8998 5.7619 2.1916 2.1873 2.1935 6.1328 4.5296 5.4805
C5 2.4174 3.7239 1.5355 4.8264 5.1676 1.5433 4.0551 4.0529 2.1823 2.1809 4.8998 5.7619 1.0993 1.1005 6.1328 4.5296 5.4805 2.1916 2.1873 2.1935
C6 2.9973 2.5733 4.3118 1.5433 5.1676 5.6509 2.8111 3.5242 4.9573 4.4676 2.1793 2.1815 4.9019 6.1301 1.0980 1.0956 1.0994 6.4654 4.9794 6.2174
C7 2.9973 4.3118 2.5733 5.1676 1.5433 5.6509 4.9573 4.4676 2.8111 3.5242 4.9019 6.1301 2.1793 2.1815 6.4654 4.9794 6.2174 1.0980 1.0956 1.0994
H8 2.0847 1.1070 2.6390 2.1823 4.0551 2.8111 4.9573 1.7838 2.9870 2.4194 3.0776 2.5203 4.2197 4.6900 3.8214 3.1546 2.6405 5.9495 4.7695 5.2181
H9 2.0832 1.1059 2.6501 2.1809 4.0529 3.5242 4.4676 1.7838 2.4194 3.0244 2.5059 2.4434 4.5736 4.7336 4.3540 3.8573 3.8350 5.5577 4.2033 4.4101
H10 2.0847 2.6390 1.1070 4.0551 2.1823 4.9573 2.8111 2.9870 2.4194 1.7838 4.2197 4.6900 3.0776 2.5203 5.9495 4.7695 5.2181 3.8214 3.1546 2.6405
H11 2.0832 2.6501 1.1059 4.0529 2.1809 4.4676 3.5242 2.4194 3.0244 1.7838 4.5736 4.7336 2.5059 2.4434 5.5577 4.2033 4.4101 4.3540 3.8573 3.8350
H12 2.6438 2.1528 3.9916 1.0993 4.8998 2.1793 4.9019 3.0776 2.5059 4.2197 4.5736 1.7662 5.0448 5.9017 2.5178 2.5424 3.0975 5.8362 4.1109 5.1564
H13 3.3503 2.1464 4.5184 1.1005 5.7619 2.1815 6.1301 2.5203 2.4434 4.6900 4.7336 1.7662 5.9017 6.6315 2.5309 3.0940 2.5371 7.1341 5.5264 6.3315
H14 2.6438 3.9916 2.1528 4.8998 1.0993 4.9019 2.1793 4.2197 4.5736 3.0776 2.5059 5.0448 5.9017 1.7662 5.8362 4.1109 5.1564 2.5178 2.5424 3.0975
H15 3.3503 4.5184 2.1464 5.7619 1.1005 6.1301 2.1815 4.6900 4.7336 2.5203 2.4434 5.9017 6.6315 1.7662 7.1341 5.5264 6.3315 2.5309 3.0940 2.5371
H16 3.9793 3.5231 5.3456 2.1916 6.1328 1.0980 6.4654 3.8214 4.3540 5.9495 5.5577 2.5178 2.5309 5.8362 7.1341 1.7766 1.7746 7.2358 5.6803 7.0322
H17 2.6962 2.8324 3.9678 2.1873 4.5296 1.0956 4.9794 3.1546 3.8573 4.7695 4.2033 2.5424 3.0940 4.1109 5.5264 1.7766 1.7744 5.6803 4.2992 5.6891
H18 3.4183 2.8493 4.5277 2.1935 5.4805 1.0994 6.2174 2.6405 3.8350 5.2181 4.4101 3.0975 2.5371 5.1564 6.3315 1.7746 1.7744 7.0322 5.6891 6.7968
H19 3.9793 5.3456 3.5231 6.1328 2.1916 6.4654 1.0980 5.9495 5.5577 3.8214 4.3540 5.8362 7.1341 2.5178 2.5309 7.2358 5.6803 7.0322 1.7766 1.7746
H20 2.6962 3.9678 2.8324 4.5296 2.1873 4.9794 1.0956 4.7695 4.2033 3.1546 3.8573 4.1109 5.5264 2.5424 3.0940 5.6803 4.2992 5.6891 1.7766 1.7744
H21 3.4183 4.5277 2.8493 5.4805 2.1935 6.2174 1.0994 5.2181 4.4101 2.6405 3.8350 5.1564 6.3315 3.0975 2.5371 7.0322 5.6891 6.7968 1.7746 1.7744
Maximum atom distance is 7.2358Å 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 109.163 O1 C3 C5 109.163
C2 O1 C3 113.008 C2 C4 C6 113.400
C3 C5 C7 113.400
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 109.868 O1 C2 H9 109.821
O1 C3 H10 109.868 O1 C3 H11 109.821
C2 C4 H12 108.447 C2 C4 H13 107.884
C3 C5 H14 108.447 C3 C5 H15 107.884
C4 C2 H8 110.290 C4 C2 H9 110.250
C4 C6 H16 111.022 C4 C6 H17 110.820
C4 C6 H18 111.092 C5 C3 H10 110.290
C5 C3 H11 110.250 C5 C7 H19 111.022
C5 C7 H20 110.820 C5 C7 H21 111.092
C6 C4 H12 109.978 C6 C4 H13 110.081
C7 C5 H14 109.978 C7 C5 H15 110.081
H8 C2 H9 107.432 H10 C3 H11 107.432
H12 C4 H13 106.814 H14 C5 H15 106.814
H16 C6 H17 108.169 H16 C6 H18 107.729
H17 C6 H18 107.872 H19 C7 H20 108.169
H19 C7 H21 107.729 H20 C7 H21 107.872

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