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) 1A1 C2V

1910171554
InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3 INChIKey=POLCUAVZOMRGSN-UHFFFAOYSA-N

QCISD/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.3969   0.3969 0.0000 0.0000
C2 0.0000 1.1746 -0.3926   -0.3926 0.0000 1.1746
C3 0.0000 -1.1746 -0.3926   -0.3926 0.0000 -1.1746
C4 0.0000 2.3839 0.5365   0.5365 0.0000 2.3839
C5 0.0000 -2.3839 0.5365   0.5365 0.0000 -2.3839
C6 0.0000 3.7090 -0.2357   -0.2357 0.0000 3.7090
C7 0.0000 -3.7090 -0.2357   -0.2357 0.0000 -3.7090
H8 0.8953 1.1977 -1.0551   -1.0551 0.8953 1.1977
H9 -0.8953 1.1977 -1.0551   -1.0551 -0.8953 1.1977
H10 -0.8953 -1.1977 -1.0551   -1.0551 -0.8953 -1.1977
H11 0.8953 -1.1977 -1.0551   -1.0551 0.8953 -1.1977
H12 0.8880 2.3193 1.1929   1.1929 0.8880 2.3193
H13 -0.8880 2.3193 1.1929   1.1929 -0.8880 2.3193
H14 -0.8880 -2.3193 1.1929   1.1929 -0.8880 -2.3193
H15 0.8880 -2.3193 1.1929   1.1929 0.8880 -2.3193
H16 0.0000 4.5720 0.4533   0.4533 0.0000 4.5720
H17 -0.8935 3.7947 -0.8826   -0.8826 -0.8935 3.7947
H18 0.8935 3.7947 -0.8826   -0.8826 0.8935 3.7947
H19 0.0000 -4.5720 0.4533   0.4533 0.0000 -4.5720
H20 0.8935 -3.7947 -0.8826   -0.8826 0.8935 -3.7947
H21 -0.8935 -3.7947 -0.8826   -0.8826 -0.8935 -3.7947
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 1.4152 1.4152 2.3880 2.3880 3.7626 3.7626 2.0843 2.0843 2.0843 2.0843 2.6079 2.6079 2.6079 2.6079 4.5724 4.1030 4.1030 4.5724 4.1030 4.1030
C2 1.4152 2.3491 1.5251 3.6778 2.5393 4.8861 1.1140 1.1140 2.6207 2.6207 2.1478 2.1478 3.9382 3.9382 3.5012 2.8113 2.8113 5.8085 5.0726 5.0726
C3 1.4152 2.3491 3.6778 1.5251 4.8861 2.5393 2.6207 2.6207 1.1140 1.1140 3.9382 3.9382 2.1478 2.1478 5.8085 5.0726 5.0726 3.5012 2.8113 2.8113
C4 2.3880 1.5251 3.6778 4.7679 1.5337 6.1417 2.1775 2.1775 4.0203 4.0203 1.1062 1.1062 4.8311 4.8311 2.1897 2.1914 2.1914 6.9565 6.4021 6.4021
C5 2.3880 3.6778 1.5251 4.7679 6.1417 1.5337 4.0203 4.0203 2.1775 2.1775 4.8311 4.8311 1.1062 1.1062 6.9565 6.4021 6.4021 2.1897 2.1914 2.1914
C6 3.7626 2.5393 4.8861 1.5337 6.1417 7.4181 2.7892 2.7892 5.0546 5.0546 2.1820 2.1820 6.2586 6.2586 1.1043 1.1064 1.1064 8.3097 7.5843 7.5843
C7 3.7626 4.8861 2.5393 6.1417 1.5337 7.4181 5.0546 5.0546 2.7892 2.7892 6.2586 6.2586 2.1820 2.1820 8.3097 7.5843 7.5843 1.1043 1.1064 1.1064
H8 2.0843 1.1140 2.6207 2.1775 4.0203 2.7892 5.0546 1.7907 2.9907 2.3954 2.5123 3.0809 4.5390 4.1740 3.8030 3.1582 2.6027 6.0305 4.9953 5.3059
H9 2.0843 1.1140 2.6207 2.1775 4.0203 2.7892 5.0546 1.7907 2.3954 2.9907 3.0809 2.5123 4.1740 4.5390 3.8030 2.6027 3.1582 6.0305 5.3059 4.9953
H10 2.0843 2.6207 1.1140 4.0203 2.1775 5.0546 2.7892 2.9907 2.3954 1.7907 4.5390 4.1740 2.5123 3.0809 6.0305 4.9953 5.3059 3.8030 3.1582 2.6027
H11 2.0843 2.6207 1.1140 4.0203 2.1775 5.0546 2.7892 2.3954 2.9907 1.7907 4.1740 4.5390 3.0809 2.5123 6.0305 5.3059 4.9953 3.8030 2.6027 3.1582
H12 2.6079 2.1478 3.9382 1.1062 4.8311 2.1820 6.2586 2.5123 3.0809 4.5390 4.1740 1.7761 4.9669 4.6385 2.5319 3.1078 2.5465 6.9875 6.4566 6.6979
H13 2.6079 2.1478 3.9382 1.1062 4.8311 2.1820 6.2586 3.0809 2.5123 4.1740 4.5390 1.7761 4.6385 4.9669 2.5319 2.5465 3.1078 6.9875 6.6979 6.4566
H14 2.6079 3.9382 2.1478 4.8311 1.1062 6.2586 2.1820 4.5390 4.1740 2.5123 3.0809 4.9669 4.6385 1.7761 6.9875 6.4566 6.6979 2.5319 3.1078 2.5465
H15 2.6079 3.9382 2.1478 4.8311 1.1062 6.2586 2.1820 4.1740 4.5390 3.0809 2.5123 4.6385 4.9669 1.7761 6.9875 6.6979 6.4566 2.5319 2.5465 3.1078
H16 4.5724 3.5012 5.8085 2.1897 6.9565 1.1043 8.3097 3.8030 3.8030 6.0305 6.0305 2.5319 2.5319 6.9875 6.9875 1.7853 1.7853 9.1441 8.5197 8.5197
H17 4.1030 2.8113 5.0726 2.1914 6.4021 1.1064 7.5843 3.1582 2.6027 4.9953 5.3059 3.1078 2.5465 6.4566 6.6979 1.7853 1.7870 8.5197 7.7969 7.5893
H18 4.1030 2.8113 5.0726 2.1914 6.4021 1.1064 7.5843 2.6027 3.1582 5.3059 4.9953 2.5465 3.1078 6.6979 6.4566 1.7853 1.7870 8.5197 7.5893 7.7969
H19 4.5724 5.8085 3.5012 6.9565 2.1897 8.3097 1.1043 6.0305 6.0305 3.8030 3.8030 6.9875 6.9875 2.5319 2.5319 9.1441 8.5197 8.5197 1.7853 1.7853
H20 4.1030 5.0726 2.8113 6.4021 2.1914 7.5843 1.1064 4.9953 5.3059 3.1582 2.6027 6.4566 6.6979 3.1078 2.5465 8.5197 7.7969 7.5893 1.7853 1.7870
H21 4.1030 5.0726 2.8113 6.4021 2.1914 7.5843 1.1064 5.3059 4.9953 2.6027 3.1582 6.6979 6.4566 2.5465 3.1078 8.5197 7.5893 7.7969 1.7853 1.7870
Maximum atom distance is 9.1441Å 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 108.559 O1 C3 C5 108.559
C2 O1 C3 112.184 C2 C4 C6 112.237
C3 C5 C7 112.237
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 110.423 O1 C2 H9 110.423
O1 C3 H10 110.423 O1 C3 H11 110.423
C2 C4 H12 108.371 C2 C4 H13 108.371
C3 C5 H14 108.371 C3 C5 H15 108.371
C4 C2 H8 110.231 C4 C2 H9 110.231
C4 C6 H16 111.166 C4 C6 H17 111.175
C4 C6 H18 111.175 C5 C3 H10 110.231
C5 C3 H11 110.231 C5 C7 H19 111.166
C5 C7 H20 111.175 C5 C7 H21 111.175
C6 C4 H12 110.445 C6 C4 H13 110.445
C7 C5 H14 110.445 C7 C5 H15 110.445
H8 C2 H9 106.974 H10 C3 H11 106.974
H12 C4 H13 106.787 H14 C5 H15 106.787
H16 C6 H17 107.717 H16 C6 H18 107.717
H17 C6 H18 107.720 H19 C7 H20 107.717
H19 C7 H21 107.717 H20 C7 H21 107.720

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