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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

QCISD/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6369 0.3391 0.0000   2.6440 0.2784 0.0000
C2 -1.4737 0.4813 0.0000   1.5450 -0.1283 0.0000
C3 0.0000 0.6375 0.0000   0.1471 -0.6203 0.0000
C4 0.7345 -0.7173 0.0000   -0.8801 0.5285 0.0000
C5 2.2566 -0.5325 0.0000   -2.3186 -0.0025 0.0000
H6 0.2826 1.2304 0.8892   0.0089 -1.2624 0.8892
H7 0.2826 1.2304 -0.8892   0.0089 -1.2624 -0.8892
H8 0.4194 -1.2972 0.8874   -0.7074 1.1654 0.8874
H9 0.4194 -1.2972 -0.8874   -0.7074 1.1654 -0.8874
H10 2.7722 -1.5087 0.0000   -3.0454 0.8284 0.0000
H11 2.5888 0.0274 0.8940   -2.5126 -0.6239 0.8940
H12 2.5888 0.0274 -0.8940   -2.5126 -0.6239 -0.8940
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1719 2.6537 3.5330 4.9705 3.1794 3.1794 3.5785 3.5785 5.7159 5.3108 5.3108
C2 1.1719 1.4819 2.5125 3.8656 2.1063 2.1063 2.7449 2.7449 4.6890 4.1844 4.1844
C3 2.6537 1.4819 1.5411 2.5419 1.1055 1.1055 2.1694 2.1694 3.5058 2.8059 2.8059
C4 3.5330 2.5125 1.5411 1.5333 2.1882 2.1882 1.1059 1.1059 2.1860 2.1891 2.1891
C5 4.9705 3.8656 2.5419 1.5333 2.7920 2.7920 2.1789 2.1789 1.1040 1.1059 1.1059
H6 3.1794 2.1063 1.1055 2.1882 2.7920 1.7785 2.5313 3.0926 3.8067 2.6011 3.1537
H7 3.1794 2.1063 1.1055 2.1882 2.7920 1.7785 3.0926 2.5313 3.8067 3.1537 2.6011
H8 3.5785 2.7449 2.1694 1.1059 2.1789 2.5313 3.0926 1.7748 2.5234 2.5418 3.1039
H9 3.5785 2.7449 2.1694 1.1059 2.1789 3.0926 2.5313 1.7748 2.5234 3.1039 2.5418
H10 5.7159 4.6890 3.5058 2.1860 1.1040 3.8067 3.8067 2.5234 2.5234 1.7867 1.7867
H11 5.3108 4.1844 2.8059 2.1891 1.1059 2.6011 3.1537 2.5418 3.1039 1.7867 1.7880
H12 5.3108 4.1844 2.8059 2.1891 1.1059 3.1537 2.6011 3.1039 2.5418 1.7867 1.7880
Maximum atom distance is 5.7159Å 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 179.080 C2 C3 C4 112.414
C3 C4 C5 111.542
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.103 C2 C3 H7 108.103
C3 C4 H8 108.978 C3 C4 H9 108.978
C4 C3 H6 110.467 C4 C3 H7 110.467
C4 C5 H10 110.916 C4 C5 H11 111.050
C4 C5 H12 111.050 C5 C4 H8 110.243
C5 C4 H9 110.243 H6 C3 H7 107.100
H8 C4 H9 106.724 H10 C5 H11 107.904
H10 C5 H12 107.904 H11 C5 H12 107.874

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