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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=FULL/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5678 -0.7690 0.1373   -1.6048 -0.6945 0.1032
O2 1.0770 0.4331 -0.4404   -1.0496 0.4949 -0.4417
C3 -0.0629 0.9282 0.2100   0.1054 0.9191 0.2319
C4 -1.2461 0.0585 0.0385   1.2470 -0.0033 0.0529
N5 -2.1603 -0.6426 -0.0975   2.1276 -0.7449 -0.0895
H6 2.4717 -1.0268 -0.4097   -2.5137 -0.8955 -0.4591
H7 0.8431 -1.5846 0.0439   -0.9194 -1.5421 -0.0014
H8 1.8127 -0.6245 1.1967   -1.8546 -0.5619 1.1630
H9 -0.2817 1.9024 -0.2271   0.3763 1.8910 -0.1804
H10 0.1074 1.0614 1.2870   -0.0706 1.0363 1.3098
Atom - Atom Distances (Å)
  C1 O2 C3 C4 N5 H6 H7 H8 H9 H10
C1 1.4212 2.3548 2.9347 3.7377 1.0876 1.0950 1.0969 3.2695 2.6086
O2 1.4212 1.4027 2.4014 3.4286 2.0192 2.0881 2.0833 2.0126 2.0782
C3 2.3548 1.4027 1.4785 2.6384 3.2604 2.6763 2.6272 1.0900 1.0984
C4 2.9347 2.4014 1.4785 1.1601 3.8988 2.6579 3.3413 2.0978 2.0968
N5 3.7377 3.4286 2.6384 1.1601 4.6584 3.1508 4.1785 3.1659 3.1564
H6 1.0876 2.0192 3.2604 3.8988 4.6584 1.7802 1.7824 4.0243 3.5818
H7 1.0950 2.0881 2.6763 2.6579 3.1508 1.7802 1.7863 3.6739 3.0146
H8 1.0969 2.0833 2.6272 3.3413 4.1785 1.7824 1.7863 3.5775 2.3997
H9 3.2695 2.0126 1.0900 2.0978 3.1659 4.0243 3.6739 3.5775 1.7751
H10 2.6086 2.0782 1.0984 2.0968 3.1564 3.5818 3.0146 2.3997 1.7751
Maximum atom distance is 4.6584Å 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 112.995 O2 C3 C4 112.886
C3 C4 N5 178.840
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 106.439 O2 C1 H7 111.513
O2 C1 H8 110.996 O2 C3 H9 107.017
O2 C3 H10 111.810 C4 C3 H9 108.578
C4 C3 H10 108.007 H6 C1 H7 109.305
H6 C1 H8 109.361 H7 C1 H8 109.168
H9 C3 H10 108.416

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