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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

B2PLYP/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6112 0.3770 0.0000   -2.6240 -0.2738 0.0000
C2 -1.4573 0.5001 0.0000   -1.5354 0.1281 0.0000
C3 0.0000 0.6333 0.0000   -0.1550 0.6140 0.0000
C4 0.7196 -0.7267 0.0000   0.8756 -0.5284 0.0000
C5 2.2387 -0.5603 0.0000   2.3078 0.0049 0.0000
H6 0.2909 1.2153 0.8794   -0.0155 1.2495 0.8794
H7 0.2909 1.2153 -0.8794   -0.0155 1.2495 -0.8794
H8 0.4020 -1.2958 0.8774   0.7071 -1.1580 0.8774
H9 0.4020 -1.2958 -0.8774   0.7071 -1.1580 -0.8774
H10 2.7360 -1.5321 0.0000   3.0279 -0.8156 0.0000
H11 2.5752 -0.0121 0.8840   2.4998 0.6188 0.8840
H12 2.5752 -0.0121 -0.8840   2.4998 0.6188 -0.8840
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1604 2.6238 3.5089 4.9397 3.1461 3.1461 3.5564 3.5564 5.6778 5.2756 5.2756
C2 1.1604 1.4634 2.4989 3.8452 2.0835 2.0835 2.7299 2.7299 4.6599 4.1600 4.1600
C3 2.6238 1.4634 1.5386 2.5370 1.0939 1.0939 2.1571 2.1571 3.4892 2.7982 2.7982
C4 3.5089 2.4989 1.5386 1.5282 2.1745 2.1745 1.0930 1.0930 2.1713 2.1761 2.1761
C5 4.9397 3.8452 2.5370 1.5282 2.7785 2.7785 2.1644 2.1644 1.0917 1.0933 1.0933
H6 3.1461 2.0835 1.0939 2.1745 2.7785 1.7588 2.5135 3.0666 3.7815 2.5932 3.1359
H7 3.1461 2.0835 1.0939 2.1745 2.7785 1.7588 3.0666 2.5135 3.7815 3.1359 2.5932
H8 3.5564 2.7299 2.1571 1.0930 2.1644 2.5135 3.0666 1.7548 2.5046 2.5240 3.0779
H9 3.5564 2.7299 2.1571 1.0930 2.1644 3.0666 2.5135 1.7548 2.5046 3.0779 2.5240
H10 5.6778 4.6599 3.4892 2.1713 1.0917 3.7815 3.7815 2.5046 2.5046 1.7657 1.7657
H11 5.2756 4.1600 2.7982 2.1761 1.0933 2.5932 3.1359 2.5240 3.0779 1.7657 1.7680
H12 5.2756 4.1600 2.7982 2.1761 1.0933 3.1359 2.5932 3.0779 2.5240 1.7657 1.7680
Maximum atom distance is 5.6778Å 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 179.127 C2 C3 C4 112.665
C3 C4 C5 111.632
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.253 C2 C3 H7 108.253
C3 C4 H8 108.926 C3 C4 H9 108.926
C4 C3 H6 110.235 C4 C3 H7 110.235
C4 C5 H10 110.845 C4 C5 H11 111.134
C4 C5 H12 111.134 C5 C4 H8 110.215
C5 C4 H9 110.215 H6 C3 H7 107.007
H8 C4 H9 106.792 H10 C5 H11 107.830
H10 C5 H12 107.830 H11 C5 H12 107.920

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