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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

PBEPBEultrafine/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5755 -0.7703 0.1386   -1.6135 -0.6927 0.1065
O2 1.0849 0.4340 -0.4472   -1.0568 0.4974 -0.4484
C3 -0.0613 0.9279 0.2112   0.1055 0.9190 0.2318
C4 -1.2524 0.0639 0.0425   1.2535 -0.0002 0.0562
N5 -2.1768 -0.6460 -0.1009   2.1426 -0.7526 -0.0933
H6 2.4726 -1.0569 -0.4405   -2.5175 -0.9215 -0.4874
H7 0.8270 -1.5938 0.0836   -0.9068 -1.5515 0.0411
H8 1.8614 -0.6184 1.2067   -1.9032 -0.5491 1.1747
H9 -0.2806 1.9220 -0.2282   0.3792 1.9098 -0.1840
H10 0.1075 1.0681 1.3082   -0.0681 1.0444 1.3298
Atom - Atom Distances (Å)
  C1 O2 C3 C4 N5 H6 H7 H8 H9 H10
C1 1.4262 2.3597 2.9499 3.7619 1.1056 1.1141 1.1161 3.2906 2.6272
O2 1.4262 1.4112 2.4166 3.4533 2.0367 2.1119 2.1086 2.0315 2.1069
C3 2.3597 1.4112 1.4812 2.6552 3.2840 2.6766 2.6607 1.1088 1.1187
C4 2.9499 2.4166 1.4812 1.1743 3.9198 2.6596 3.3937 2.1143 2.1119
N5 3.7619 3.4533 2.6552 1.1743 4.6799 3.1552 4.2448 3.1947 3.1846
H6 1.1056 2.0367 3.2840 3.9198 4.6799 1.8086 1.8108 4.0619 3.6286
H7 1.1141 2.1119 2.6766 2.6596 3.1552 1.8086 1.8118 3.6993 3.0171
H8 1.1161 2.1086 2.6607 3.3937 4.2448 1.8108 1.8118 3.6196 2.4353
H9 3.2906 2.0315 1.1088 2.1143 3.1947 4.0619 3.6993 3.6196 1.8001
H10 2.6272 2.1069 1.1187 2.1119 3.1846 3.6286 3.0171 2.4353 1.8001
Maximum atom distance is 4.6799Å 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 112.537 O2 C3 C4 113.318
C3 C4 N5 178.375
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H6 106.428 O2 C1 H7 111.885
O2 C1 H8 111.490 O2 C3 H9 106.835
O2 C3 H10 112.260 C4 C3 H9 108.589
C4 C3 H10 107.827 H6 C1 H7 109.129
H6 C1 H8 109.183 H7 C1 H8 108.660
H9 C3 H10 107.827

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