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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=FULL/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6056 0.3382 0.0000   -2.6131 -0.2740 0.0000
C2 -1.4450 0.4791 0.0000   -1.5167 0.1317 0.0000
C3 0.0000 0.6333 0.0000   -0.1466 0.6161 0.0000
C4 0.7189 -0.7155 0.0000   0.8650 -0.5297 0.0000
C5 2.2270 -0.5280 0.0000   2.2887 0.0017 0.0000
H6 0.2888 1.2140 0.8775   0.0000 1.2478 0.8775
H7 0.2888 1.2140 -0.8775   0.0000 1.2478 -0.8775
H8 0.4060 -1.2848 0.8753   0.6924 -1.1560 0.8753
H9 0.4060 -1.2848 -0.8753   0.6924 -1.1560 -0.8753
H10 2.7395 -1.4881 0.0000   3.0095 -0.8137 0.0000
H11 2.5524 0.0243 0.8810   2.4775 0.6144 0.8810
H12 2.5524 0.0243 -0.8810   2.4775 0.6144 -0.8810
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1691 2.6222 3.4875 4.9096 3.1487 3.1487 3.5313 3.5313 5.6485 5.2421 5.2421
C2 1.1691 1.4532 2.4718 3.8076 2.0775 2.0775 2.7026 2.7026 4.6239 4.1185 4.1185
C3 2.6222 1.4532 1.5285 2.5116 1.0911 1.0911 2.1472 2.1472 3.4649 2.7680 2.7680
C4 3.4875 2.4718 1.5285 1.5196 2.1628 2.1628 1.0900 1.0900 2.1633 2.1645 2.1645
C5 4.9096 3.8076 2.5116 1.5196 2.7497 2.7497 2.1575 2.1575 1.0883 1.0895 1.0895
H6 3.1487 2.0775 1.0911 2.1628 2.7497 1.7550 2.5015 3.0545 3.7519 2.5572 3.1034
H7 3.1487 2.0775 1.0911 2.1628 2.7497 1.7550 3.0545 2.5015 3.7519 3.1034 2.5572
H8 3.5313 2.7026 2.1472 1.0900 2.1575 2.5015 3.0545 1.7506 2.5005 2.5141 3.0668
H9 3.5313 2.7026 2.1472 1.0900 2.1575 3.0545 2.5015 1.7506 2.5005 3.0668 2.5141
H10 5.6485 4.6239 3.4649 2.1633 1.0883 3.7519 3.7519 2.5005 2.5005 1.7603 1.7603
H11 5.2421 4.1185 2.7680 2.1645 1.0895 2.5572 3.1034 2.5141 3.0668 1.7603 1.7620
H12 5.2421 4.1185 2.7680 2.1645 1.0895 3.1034 2.5572 3.0668 2.5141 1.7603 1.7620
Maximum atom distance is 5.6485Å 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 179.168 C2 C3 C4 111.968
C3 C4 C5 110.971
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.642 C2 C3 H7 108.642
C3 C4 H8 109.021 C3 C4 H9 109.021
C4 C3 H6 110.189 C4 C3 H7 110.189
C4 C5 H10 111.010 C4 C5 H11 111.036
C4 C5 H12 111.036 C5 C4 H8 110.445
C5 C4 H9 110.445 H6 C3 H7 107.068
H8 C4 H9 106.833 H10 C5 H11 107.849
H10 C5 H12 107.849 H11 C5 H12 107.917

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