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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.5813 0.3654 0.0000   2.5918 0.2814 0.0000
C2 -1.4623 0.4977 0.0000   1.5399 -0.1223 0.0000
C3 0.0000 0.6362 0.0000   0.1567 -0.6167 0.0000
C4 0.7132 -0.7194 0.0000   -0.8684 0.5216 0.0000
C5 2.2278 -0.5581 0.0000   -2.2967 -0.0077 0.0000
H6 0.2765 1.2142 0.8723   0.0309 -1.2449 0.8723
H7 0.2765 1.2142 -0.8723   0.0309 -1.2449 -0.8723
H8 0.3990 -1.2836 0.8693   -0.7028 1.1459 0.8693
H9 0.3990 -1.2836 -0.8693   -0.7028 1.1459 -0.8693
H10 2.7150 -1.5249 0.0000   -3.0068 0.8094 0.0000
H11 2.5651 -0.0167 0.8770   -2.4903 -0.6154 0.8770
H12 2.5651 -0.0167 -0.8770   -2.4903 -0.6154 -0.8770
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1267 2.5954 3.4685 4.8970 3.1062 3.1062 3.5153 3.5153 5.6235 5.2346 5.2346
C2 1.1267 1.4689 2.4929 3.8382 2.0731 2.0731 2.7191 2.7191 4.6412 4.1538 4.1538
C3 2.5954 1.4689 1.5318 2.5278 1.0823 1.0823 2.1450 2.1450 3.4701 2.7884 2.7884
C4 3.4685 2.4929 1.5318 1.5232 2.1657 2.1657 1.0830 1.0830 2.1577 2.1662 2.1662
C5 4.8970 3.8382 2.5278 1.5232 2.7766 2.7766 2.1510 2.1510 1.0826 1.0844 1.0844
H6 3.1062 2.0731 1.0823 2.1657 2.7766 1.7447 2.5008 3.0475 3.7695 2.5986 3.1325
H7 3.1062 2.0731 1.0823 2.1657 2.7766 1.7447 3.0475 2.5008 3.7695 3.1325 2.5986
H8 3.5153 2.7191 2.1450 1.0830 2.1510 2.5008 3.0475 1.7387 2.4855 2.5094 3.0572
H9 3.5153 2.7191 2.1450 1.0830 2.1510 3.0475 2.5008 1.7387 2.4855 3.0572 2.5094
H10 5.6235 4.6412 3.4701 2.1577 1.0826 3.7695 3.7695 2.4855 2.4855 1.7510 1.7510
H11 5.2346 4.1538 2.7884 2.1662 1.0844 2.5986 3.1325 2.5094 3.0572 1.7510 1.7540
H12 5.2346 4.1538 2.7884 2.1662 1.0844 3.1325 2.5986 3.0572 2.5094 1.7510 1.7540
Maximum atom distance is 5.6235Å 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 178.669 C2 C3 C4 112.339
C3 C4 C5 111.671
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 107.742 C2 C3 H7 107.742
C3 C4 H8 109.027 C3 C4 H9 109.027
C4 C3 H6 110.706 C4 C3 H7 110.706
C4 C5 H10 110.661 C4 C5 H11 111.232
C4 C5 H12 111.232 C5 C4 H8 110.101
C5 C4 H9 110.101 H6 C3 H7 107.411
H8 C4 H9 106.780 H10 C5 H11 107.810
H10 C5 H12 107.810 H11 C5 H12 107.947

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