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Geometry for CH3CH2CH2CN (Butanenitrile) 1A' CS

1910171554
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 INChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6152 0.3313 0.0000   -2.6213 -0.2789 0.0000
C2 -1.4514 0.4823 0.0000   -1.5234 0.1356 0.0000
C3 0.0000 0.6382 0.0000   -0.1467 0.6211 0.0000
C4 0.7223 -0.7154 0.0000   0.8674 -0.5301 0.0000
C5 2.2357 -0.5293 0.0000   2.2974 -0.0010 0.0000
H6 0.2886 1.2208 0.8789   0.0002 1.2544 0.8789
H7 0.2886 1.2208 -0.8789   0.0002 1.2544 -0.8789
H8 0.4084 -1.2857 0.8770   0.6931 -1.1573 0.8770
H9 0.4084 -1.2857 -0.8770   0.6931 -1.1573 -0.8770
H10 2.7475 -1.4920 0.0000   3.0169 -0.8202 0.0000
H11 2.5625 0.0240 0.8826   2.4883 0.6126 0.8826
H12 2.5625 0.0240 -0.8826   2.4883 0.6126 -0.8826
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1735 2.6331 3.4978 4.9266 3.1616 3.1616 3.5392 3.5392 5.6641 5.2614 5.2614
C2 1.1735 1.4597 2.4818 3.8233 2.0846 2.0846 2.7117 2.7117 4.6398 4.1353 4.1353
C3 2.6331 1.4597 1.5342 2.5221 1.0933 1.0933 2.1534 2.1534 3.4765 2.7790 2.7790
C4 3.4978 2.4818 1.5342 1.5248 2.1701 2.1701 1.0922 1.0922 2.1690 2.1707 2.1707
C5 4.9266 3.8233 2.5221 1.5248 2.7615 2.7615 2.1634 2.1634 1.0903 1.0917 1.0917
H6 3.1616 2.0846 1.0933 2.1701 2.7615 1.7579 2.5093 3.0627 3.7653 2.5696 3.1154
H7 3.1616 2.0846 1.0933 2.1701 2.7615 1.7579 3.0627 2.5093 3.7653 3.1154 2.5696
H8 3.5392 2.7117 2.1534 1.0922 2.1634 2.5093 3.0627 1.7540 2.5066 2.5210 3.0743
H9 3.5392 2.7117 2.1534 1.0922 2.1634 3.0627 2.5093 1.7540 2.5066 3.0743 2.5210
H10 5.6641 4.6398 3.4765 2.1690 1.0903 3.7653 3.7653 2.5066 2.5066 1.7639 1.7639
H11 5.2614 4.1353 2.7790 2.1707 1.0917 2.5696 3.1154 2.5210 3.0743 1.7639 1.7652
H12 5.2614 4.1353 2.7790 2.1707 1.0917 3.1154 2.5696 3.0743 2.5210 1.7639 1.7652
Maximum atom distance is 5.6641Å between atoms N1 and H10.
picture of Butanenitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 178.740 C2 C3 C4 111.956
C3 C4 C5 111.076
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.628 C2 C3 H7 108.628
C3 C4 H8 108.987 C3 C4 H9 108.987
C4 C3 H6 110.233 C4 C3 H7 110.233
C4 C5 H10 110.987 C4 C5 H11 111.040
C4 C5 H12 111.040 C5 C4 H8 110.425
C5 C4 H9 110.425 H6 C3 H7 107.016
H8 C4 H9 106.828 H10 C5 H11 107.873
H10 C5 H12 107.873 H11 C5 H12 107.884

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