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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

B2PLYP=FULLultrafine/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5687 -0.7685 0.1375   -1.6056 -0.6940 0.1033
O2 1.0766 0.4328 -0.4410   -1.0491 0.4945 -0.4422
C3 -0.0631 0.9279 0.2101   0.1055 0.9188 0.2321
C4 -1.2465 0.0584 0.0388   1.2473 -0.0033 0.0533
N5 -2.1606 -0.6427 -0.0976   2.1279 -0.7449 -0.0896
H6 2.4716 -1.0270 -0.4109   -2.5135 -0.8958 -0.4604
H7 0.8438 -1.5841 0.0464   -0.9201 -1.5418 0.0011
H8 1.8155 -0.6224 1.1962   -1.8573 -0.5599 1.1625
H9 -0.2819 1.9024 -0.2264   0.3764 1.8910 -0.1796
H10 0.1077 1.0606 1.2870   -0.0711 1.0354 1.3099
Atom - Atom Distances (Å)
  C1 O2 C3 C4 N5 H6 H7 H8 H9 H10
C1 1.4212 2.3549 2.9358 3.7388 1.0875 1.0950 1.0969 3.2696 2.6080
O2 1.4212 1.4028 2.4015 3.4284 2.0194 2.0880 2.0833 2.0128 2.0782
C3 2.3549 1.4028 1.4785 2.6384 3.2606 2.6758 2.6277 1.0900 1.0984
C4 2.9358 2.4015 1.4785 1.1601 3.8993 2.6585 3.3435 2.0978 2.0968
N5 3.7388 3.4284 2.6384 1.1601 4.6586 3.1518 4.1813 3.1660 3.1566
H6 1.0875 2.0194 3.2606 3.8993 4.6586 1.7802 1.7824 4.0245 3.5817
H7 1.0950 2.0880 2.6758 2.6585 3.1518 1.7802 1.7864 3.6739 3.0126
H8 1.0969 2.0833 2.6277 3.3435 4.1813 1.7824 1.7864 3.5773 2.3994
H9 3.2696 2.0128 1.0900 2.0978 3.1660 4.0245 3.6739 3.5773 1.7750
H10 2.6080 2.0782 1.0984 2.0968 3.1566 3.5817 3.0126 2.3994 1.7750
Maximum atom distance is 4.6586Å 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 112.997 O2 C3 C4 112.887
C3 C4 N5 178.821
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 106.446 O2 C1 H7 111.500
O2 C1 H8 110.993 O2 C3 H9 107.023
O2 C3 H10 111.802 C4 C3 H9 108.582
C4 C3 H10 108.007 H6 C1 H7 109.303
H6 C1 H8 109.366 H7 C1 H8 109.174
H9 C3 H10 108.412

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