return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CH(CH3)CN (Propanenitrile, 2-methyl-) 1A' CS

1910171554
InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3 INChIKey=LRDFRRGEGBBSRN-UHFFFAOYSA-N

PBE1PBE/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.4033 -2.1782 0.0000   -2.2111 0.0000 0.1355
C2 0.0267 -1.0814 0.0000   -1.0767 0.0000 -0.1050
C3 -0.4382 0.3097 0.0000   0.3607 0.0000 -0.3973
C4 0.0267 1.0272 1.2719   1.0163 1.2719 0.1515
C5 0.0267 1.0272 -1.2719   1.0163 -1.2719 0.1515
H6 -1.5361 0.2709 0.0000   0.4556 0.0000 -1.4917
H7 -0.3660 2.0491 1.2816   2.0784 1.2816 -0.1141
H8 -0.3234 0.5129 2.1714   0.5484 2.1714 -0.2586
H9 1.1195 1.0783 1.3088   0.9342 1.3088 1.2423
H10 -0.3660 2.0491 -1.2816   2.0784 -1.2816 -0.1141
H11 -0.3234 0.5129 -2.1714   0.5484 -2.1714 -0.2586
H12 1.1195 1.0783 -1.3088   0.9342 -1.3088 1.2423
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1596 2.6264 3.4691 3.4691 3.1240 4.4838 3.5334 3.5820 4.4838 3.5334 3.5820
C2 1.1596 1.4667 2.4626 2.4626 2.0667 3.4054 2.7165 2.7516 3.4054 2.7165 2.7516
C3 2.6264 1.4667 1.5326 1.5326 1.0986 2.1618 2.1839 2.1749 2.1618 2.1839 2.1749
C4 3.4691 2.4626 1.5326 2.5439 2.1523 1.0948 1.0936 1.0945 2.7783 3.4991 2.8030
C5 3.4691 2.4626 1.5326 2.5439 2.1523 2.7783 3.4991 2.8030 1.0948 1.0936 1.0945
H6 3.1240 2.0667 1.0986 2.1523 2.1523 2.4847 2.4988 3.0687 2.4847 2.4988 3.0687
H7 4.4838 3.4054 2.1618 1.0948 2.7783 2.4847 1.7758 1.7748 2.5632 3.7795 3.1399
H8 3.5334 2.7165 2.1839 1.0936 3.4991 2.4988 1.7758 1.7735 3.7795 4.3427 3.8096
H9 3.5820 2.7516 2.1749 1.0945 2.8030 3.0687 1.7748 1.7735 3.1399 3.8096 2.6176
H10 4.4838 3.4054 2.1618 2.7783 1.0948 2.4847 2.5632 3.7795 3.1399 1.7758 1.7748
H11 3.5334 2.7165 2.1839 3.4991 1.0936 2.4988 3.7795 4.3427 3.8096 1.7758 1.7735
H12 3.5820 2.7516 2.1749 2.8030 1.0945 3.0687 3.1399 3.8096 2.6176 1.7748 1.7735
Maximum atom distance is 4.4838Å between atoms N1 and H7.
picture of Propanenitrile, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 179.529 C2 C3 C4 110.359
C2 C3 C5 110.359 C4 C3 C5 112.182
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 106.455 C3 C4 H7 109.603
C3 C4 H8 111.422 C3 C4 H9 110.650
C3 C5 H10 109.603 C3 C5 H11 111.422
C3 C5 H12 110.650 C4 C3 H6 108.645
C5 C3 H6 108.645 H7 C4 H8 108.474
H7 C4 H9 108.317 H8 C4 H9 108.292
H10 C5 H11 108.474 H10 C5 H12 108.317
H11 C5 H12 108.292

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