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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

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6037 0.3552 0.0000   -2.6136 -0.2729 0.0000
C2 -1.4600 0.4859 0.0000   -1.5336 0.1255 0.0000
C3 0.0000 0.6337 0.0000   -0.1504 0.6156 0.0000
C4 0.7212 -0.7172 0.0000   0.8708 -0.5256 0.0000
C5 2.2344 -0.5432 0.0000   2.2994 0.0026 0.0000
H6 0.2825 1.2167 0.8763   -0.0143 1.2490 0.8763
H7 0.2825 1.2167 -0.8763   -0.0143 1.2490 -0.8763
H8 0.4089 -1.2875 0.8743   0.7028 -1.1537 0.8743
H9 0.4089 -1.2875 -0.8743   0.7028 -1.1537 -0.8743
H10 2.7350 -1.5096 0.0000   3.0152 -0.8174 0.0000
H11 2.5674 0.0048 0.8812   2.4929 0.6140 0.8812
H12 2.5674 0.0048 -0.8812   2.4929 0.6140 -0.8812
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1511 2.6185 3.4935 4.9207 3.1370 3.1370 3.5410 3.5410 5.6550 5.2573 5.2573
C2 1.1511 1.4675 2.4910 3.8350 2.0829 2.0829 2.7207 2.7207 4.6454 4.1507 4.1507
C3 2.6185 1.4675 1.5314 2.5254 1.0898 1.0898 2.1501 2.1501 3.4748 2.7863 2.7863
C4 3.4935 2.4910 1.5314 1.5232 2.1681 2.1681 1.0896 1.0896 2.1641 2.1694 2.1694
C5 4.9207 3.8350 2.5254 1.5232 2.7703 2.7703 2.1566 2.1566 1.0884 1.0898 1.0898
H6 3.1370 2.0829 1.0898 2.1681 2.7703 1.7526 2.5074 3.0581 3.7703 2.5864 3.1270
H7 3.1370 2.0829 1.0898 2.1681 2.7703 1.7526 3.0581 2.5074 3.7703 3.1270 2.5864
H8 3.5410 2.7207 2.1501 1.0896 2.1566 2.5074 3.0581 1.7486 2.4949 2.5158 3.0677
H9 3.5410 2.7207 2.1501 1.0896 2.1566 3.0581 2.5074 1.7486 2.4949 3.0677 2.5158
H10 5.6550 4.6454 3.4748 2.1641 1.0884 3.7703 3.7703 2.4949 2.4949 1.7601 1.7601
H11 5.2573 4.1507 2.7863 2.1694 1.0898 2.5864 3.1270 2.5158 3.0677 1.7601 1.7624
H12 5.2573 4.1507 2.7863 2.1694 1.0898 3.1270 2.5864 3.0677 2.5158 1.7601 1.7624
Maximum atom distance is 5.6550Å 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 179.266 C2 C3 C4 112.310
C3 C4 C5 111.532
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.171 C2 C3 H7 108.171
C3 C4 H8 109.073 C3 C4 H9 109.073
C4 C3 H6 110.477 C4 C3 H7 110.477
C4 C5 H10 110.825 C4 C5 H11 111.165
C4 C5 H12 111.165 C5 C4 H8 110.155
C5 C4 H9 110.155 H6 C3 H7 107.050
H8 C4 H9 106.722 H10 C5 H11 107.810
H10 C5 H12 107.810 H11 C5 H12 107.918

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