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Geometry for CH3OCH2CN (Methoxyacetonitrile) 1A C1

1910171554
InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3 INChIKey=QKPVEISEHYYHRH-UHFFFAOYSA-N

mPW1PW91/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5706 -0.7590 0.1352   -1.6075 -0.6834 0.1011
O2 1.0708 0.4324 -0.4365   -1.0432 0.4944 -0.4376
C3 -0.0664 0.9187 0.2075   0.1090 0.9093 0.2294
C4 -1.2437 0.0519 0.0371   1.2442 -0.0104 0.0513
N5 -2.1549 -0.6381 -0.0958   2.1219 -0.7413 -0.0880
H6 2.4698 -1.0176 -0.4200   -2.5117 -0.8847 -0.4693
H7 0.8491 -1.5794 0.0524   -0.9261 -1.5364 0.0069
H8 1.8283 -0.6133 1.1919   -1.8699 -0.5491 1.1581
H9 -0.2914 1.8940 -0.2263   0.3866 1.8819 -0.1793
H10 0.0984 1.0551 1.2859   -0.0614 1.0294 1.3089
Atom - Atom Distances (Å)
  C1 O2 C3 C4 N5 H6 H7 H8 H9 H10
C1 1.4128 2.3451 2.9305 3.7346 1.0880 1.0957 1.0973 3.2613 2.6044
O2 1.4128 1.3944 2.3929 3.4157 2.0149 2.0822 2.0781 2.0090 2.0737
C3 2.3451 1.3944 1.4719 2.6225 3.2520 2.6651 2.6278 1.0909 1.0994
C4 2.9305 2.3929 1.4719 1.1506 3.8914 2.6535 3.3486 2.0904 2.0898
N5 3.7346 3.4157 2.6225 1.1506 4.6515 3.1514 4.1862 3.1466 3.1390
H6 1.0880 2.0149 3.2520 3.8914 4.6515 1.7792 1.7814 4.0173 3.5819
H7 1.0957 2.0822 2.6651 2.6535 3.1514 1.7792 1.7862 3.6664 3.0043
H8 1.0973 2.0781 2.6278 3.3486 4.1862 1.7814 1.7862 3.5764 2.4052
H9 3.2613 2.0090 1.0909 2.0904 3.1466 4.0173 3.6664 3.5764 1.7727
H10 2.6044 2.0737 1.0994 2.0898 3.1390 3.5819 3.0043 2.4052 1.7727
Maximum atom distance is 4.6515Å between atoms N5 and H6.
picture of Methoxyacetonitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 C3 113.311 O2 C3 C4 113.170
C3 C4 N5 179.232
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 106.638 O2 C1 H7 111.584
O2 C1 H8 111.145 O2 C3 H9 107.238
O2 C3 H10 111.966 C4 C3 H9 108.392
C4 C3 H10 107.851 H6 C1 H7 109.130
H6 C1 H8 109.203 H7 C1 H8 109.075
H9 C3 H10 108.059

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