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Geometry for C4H7NO (Ethoxyacetonitrile) 1A' CS

1910171554
InChI=1S/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3 INChIKey=WPYUCWSMVJJWFI-UHFFFAOYSA-N

M06-2X/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9228 2.5351 0.0000   1.5815 -2.1856 0.0000
C2 -1.2321 1.0553 0.0000   0.1828 -1.6119 0.0000
O3 0.0000 0.3561 0.0000   0.2948 -0.1997 0.0000
C4 -0.1866 -1.0288 0.0000   -0.9565 0.4224 0.0000
C5 1.1246 -1.6895 0.0000   -0.7682 1.8785 0.0000
N6 2.1350 -2.2317 0.0000   -0.6505 3.0192 0.0000
H7 -1.8444 3.1191 0.0000   1.5482 -3.2763 0.0000
H8 -0.3415 2.7983 0.8844   2.1254 -1.8520 0.8844
H9 -0.3415 2.7983 -0.8844   2.1254 -1.8520 -0.8844
H10 -1.8165 0.7745 -0.8874   -0.3774 -1.9383 -0.8874
H11 -1.8165 0.7745 0.8874   -0.3774 -1.9383 0.8874
H12 -0.7418 -1.3622 -0.8874   -1.5438 0.1497 -0.8874
H13 -0.7418 -1.3622 0.8874   -1.5438 0.1497 0.8874
Atom - Atom Distances (Å)
  C1 C2 O3 C4 C5 N6 H7 H8 H9 H10 H11 H12 H13
C1 1.5118 2.3663 3.6391 4.6945 5.6633 1.0911 1.0905 1.0905 2.1646 2.1646 4.0011 4.0011
C2 1.5118 1.4166 2.3316 3.6176 4.7055 2.1528 2.1479 2.1479 1.0990 1.0990 2.6214 2.6214
O3 2.3663 1.4166 1.3974 2.3343 3.3549 3.3221 2.6198 2.6198 2.0645 2.0645 2.0713 2.0713
C4 3.6391 2.3316 1.3974 1.4682 2.6148 4.4669 3.9310 3.9310 2.5876 2.5876 1.0985 1.0985
C5 4.6945 3.6176 2.3343 1.4682 1.1468 5.6513 4.8033 4.8033 3.9381 3.9381 2.0923 2.0923
N6 5.6633 4.7055 3.3549 2.6148 1.1468 6.6684 5.6760 5.6760 5.0438 5.0438 3.1336 3.1336
H7 1.0911 2.1528 3.3221 4.4669 5.6513 6.6684 1.7731 1.7731 2.5071 2.5071 4.6995 4.6995
H8 1.0905 2.1479 2.6198 3.9310 4.8033 5.6760 1.7731 1.7687 3.0676 2.5043 4.5397 4.1797
H9 1.0905 2.1479 2.6198 3.9310 4.8033 5.6760 1.7731 1.7687 2.5043 3.0676 4.1797 4.5397
H10 2.1646 1.0990 2.0645 2.5876 3.9381 5.0438 2.5071 3.0676 2.5043 1.7747 2.3918 2.9783
H11 2.1646 1.0990 2.0645 2.5876 3.9381 5.0438 2.5071 2.5043 3.0676 1.7747 2.9783 2.3918
H12 4.0011 2.6214 2.0713 1.0985 2.0923 3.1336 4.6995 4.5397 4.1797 2.3918 2.9783 1.7748
H13 4.0011 2.6214 2.0713 1.0985 2.0923 3.1336 4.6995 4.1797 4.5397 2.9783 2.3918 1.7748
Maximum atom distance is 6.6684Å between atoms N6 and H7.
picture of Ethoxyacetonitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 107.768 C2 O3 C4 111.899
O3 C4 C5 109.067 C4 C5 N6 178.521
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 111.029 C1 C2 H11 111.029
C2 C1 H7 110.557 C2 C1 H8 110.202
C2 C1 H9 110.202 O3 C2 H10 109.660
O3 C2 H11 109.660 O3 C4 H12 111.608
O3 C4 H13 111.608 C5 C4 H12 108.345
C5 C4 H13 108.345 H7 C1 H8 108.725
H7 C1 H9 108.725 H8 C1 H9 108.374
H10 C2 H11 107.691 H12 C4 H13 107.761

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