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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

MP2/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1159   0.1121 -0.0294 0.0000
C2 0.0215 1.1701 0.9000   0.8652 -0.2489 1.1701
C3 -0.0215 -1.1701 0.9000   0.8761 -0.2073 -1.1701
C4 0.0000 2.3673 -0.0313   -0.0303 0.0079 2.3673
C5 0.0000 -2.3673 -0.0313   -0.0303 0.0079 -2.3673
C6 -1.2595 2.4140 -0.8931   -0.5448 1.4447 2.4140
C7 1.2595 -2.4140 -0.8931   -1.1831 -0.9920 -2.4140
H8 -0.8558 1.1972 1.5689   1.7346 0.4302 1.1972
H9 0.9229 1.1936 1.5342   1.2502 -1.2816 1.1936
H10 0.8558 -1.1972 1.5689   1.3008 -1.2255 -1.1972
H11 -0.9229 -1.1936 1.5342   1.7180 0.5040 -1.1936
H12 0.8901 2.3233 -0.6676   -0.8714 -0.6919 2.3233
H13 0.0815 3.2752 0.5775   0.5380 -0.2252 3.2752
H14 -0.8901 -2.3233 -0.6676   -0.4202 1.0302 -2.3233
H15 -0.0815 -3.2752 0.5775   0.5793 -0.0675 -3.2752
H16 -1.2511 3.2839 -1.5550   -1.1872 1.6043 3.2839
H17 -1.3363 1.5153 -1.5068   -1.1189 1.6746 1.5153
H18 -2.1556 2.4754 -0.2681   0.2869 2.1531 2.4754
H19 1.2511 -3.2839 -1.5550   -1.8213 -0.8162 -3.2839
H20 1.3363 -1.5153 -1.5068   -1.7963 -0.9109 -1.5153
H21 2.1556 -2.4754 -0.2681   -0.8056 -2.0172 -2.4754
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 1.4087 1.4087 2.3719 2.3719 2.9038 2.9038 2.0681 2.0708 2.0681 2.0708 2.6085 3.3085 2.6085 3.3085 3.8911 2.5913 3.3048 3.8911 2.5913 3.3048
C2 1.4087 2.3406 1.5170 3.6581 2.5305 4.1945 1.1035 1.1024 2.5977 2.6232 2.1312 2.1304 3.9361 4.4581 3.4806 2.7849 2.7942 5.2323 3.8383 4.3827
C3 1.4087 2.3406 3.6581 1.5170 4.1945 2.5305 2.5977 2.6232 1.1035 1.1024 3.9361 4.4581 2.1312 2.1304 5.2323 3.8383 4.3827 3.4806 2.7849 2.7942
C4 2.3719 1.5170 3.6581 4.7347 1.5268 5.0190 2.1592 2.1634 3.9999 3.9979 1.0950 1.0961 4.8166 5.6758 2.1742 2.1654 2.1712 5.9852 4.3632 5.3061
C5 2.3719 3.6581 1.5170 4.7347 5.0190 1.5268 3.9999 3.9979 2.1592 2.1634 4.8166 5.6758 1.0950 1.0961 5.9852 4.3632 5.3061 2.1742 2.1654 2.1712
C6 2.9038 2.5305 4.1945 1.5268 5.0190 5.4456 2.7758 3.4848 4.8556 4.3612 2.1633 2.1685 4.7571 5.9931 1.0931 1.0910 1.0942 6.2615 4.7491 5.9966
C7 2.9038 4.1945 2.5305 5.0190 1.5268 5.4456 4.8556 4.3612 2.7758 3.4848 4.7571 5.9931 2.1633 2.1685 6.2615 4.7491 5.9966 1.0931 1.0910 1.0942
H8 2.0681 1.1035 2.5977 2.1592 3.9999 2.7758 4.8556 1.7790 2.9433 2.3921 3.0526 2.4858 4.1711 4.6459 3.7775 3.1292 2.5880 5.8548 4.6501 5.0923
H9 2.0708 1.1024 2.6232 2.1634 3.9979 3.4848 4.3612 1.7790 2.3921 3.0176 2.4749 2.4405 4.5281 4.6791 4.3173 3.8020 3.7906 5.4497 4.0935 4.2696
H10 2.0681 2.5977 1.1035 3.9999 2.1592 4.8556 2.7758 2.9433 2.3921 1.7790 4.1711 4.6459 3.0526 2.4858 5.8548 4.6501 5.0923 3.7775 3.1292 2.5880
H11 2.0708 2.6232 1.1024 3.9979 2.1634 4.3612 3.4848 2.3921 3.0176 1.7790 4.5281 4.6791 2.4749 2.4405 5.4497 4.0935 4.2696 4.3173 3.8020 3.7906
H12 2.6085 2.1312 3.9361 1.0950 4.8166 2.1633 4.7571 3.0526 2.4749 4.1711 4.5281 1.7636 4.9760 5.8170 2.5090 2.5128 3.0755 5.6885 3.9545 4.9789
H13 3.3085 2.1304 4.4581 1.0961 5.6758 2.1685 5.9931 2.4858 2.4405 4.6459 4.6791 1.7636 5.8170 6.5523 2.5147 3.0744 2.5217 6.9955 5.3728 6.1714
H14 2.6085 3.9361 2.1312 4.8166 1.0950 4.7571 2.1633 4.1711 4.5281 3.0526 2.4749 4.9760 5.8170 1.7636 5.6885 3.9545 4.9789 2.5090 2.5128 3.0755
H15 3.3085 4.4581 2.1304 5.6758 1.0961 5.9931 2.1685 4.6459 4.6791 2.4858 2.4405 5.8170 6.5523 1.7636 6.9955 5.3728 6.1714 2.5147 3.0744 2.5217
H16 3.8911 3.4806 5.2323 2.1742 5.9852 1.0931 6.2615 3.7775 4.3173 5.8548 5.4497 2.5090 2.5147 5.6885 6.9955 1.7713 1.7686 7.0282 5.4524 6.8140
H17 2.5913 2.7849 3.8383 2.1654 4.3632 1.0910 4.7491 3.1292 3.8020 4.6501 4.0935 2.5128 3.0744 3.9545 5.3728 1.7713 1.7684 5.4524 4.0407 5.4455
H18 3.3048 2.7942 4.3827 2.1712 5.3061 1.0942 5.9966 2.5880 3.7906 5.0923 4.2696 3.0755 2.5217 4.9789 6.1714 1.7686 1.7684 6.8140 5.4455 6.5648
H19 3.8911 5.2323 3.4806 5.9852 2.1742 6.2615 1.0931 5.8548 5.4497 3.7775 4.3173 5.6885 6.9955 2.5090 2.5147 7.0282 5.4524 6.8140 1.7713 1.7686
H20 2.5913 3.8383 2.7849 4.3632 2.1654 4.7491 1.0910 4.6501 4.0935 3.1292 3.8020 3.9545 5.3728 2.5128 3.0744 5.4524 4.0407 5.4455 1.7713 1.7684
H21 3.3048 4.3827 2.7942 5.3061 2.1712 5.9966 1.0942 5.0923 4.2696 2.5880 3.7906 4.9789 6.1714 3.0755 2.5217 6.8140 5.4455 6.5648 1.7686 1.7684
Maximum atom distance is 7.0282Å 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 108.276 O1 C3 C5 108.276
C2 O1 C3 112.353 C2 C4 C6 112.479
C3 C5 C7 112.479
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 110.225 O1 C2 H9 110.513
O1 C3 H10 110.225 O1 C3 H11 110.513
C2 C4 H12 108.270 C2 C4 H13 108.153
C3 C5 H14 108.270 C3 C5 H15 108.153
C4 C2 H8 109.967 C4 C2 H9 110.361
C4 C6 H16 111.088 C4 C6 H17 110.513
C4 C6 H18 110.784 C5 C3 H10 109.967
C5 C3 H11 110.361 C5 C7 H19 111.088
C5 C7 H20 110.513 C5 C7 H21 110.784
C6 C4 H12 110.109 C6 C4 H13 110.459
C7 C5 H14 110.109 C7 C5 H15 110.459
H8 C2 H9 107.504 H10 C3 H11 107.504
H12 C4 H13 107.195 H14 C5 H15 107.195
H16 C6 H17 108.389 H16 C6 H18 107.909
H17 C6 H18 108.048 H19 C7 H20 108.389
H19 C7 H21 107.909 H20 C7 H21 108.048

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