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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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.4044 -2.1836 0.0000   0.0492 0.4014 -2.1836
C2 0.0261 -1.0831 0.0000   0.0032 0.0259 -1.0831
C3 -0.4360 0.3077 0.0000   -0.0531 -0.4328 0.3077
C4 0.0261 1.0306 1.2781   1.2717 -0.1296 1.0306
C5 0.0261 1.0306 -1.2781   -1.2654 0.1815 1.0306
H6 -1.5386 0.2670 0.0000   -0.1872 -1.5271 0.2670
H7 -0.3721 2.0541 1.2871   1.2323 -0.5260 2.0541
H8 -0.3236 0.5123 2.1795   2.1239 -0.5864 0.5123
H9 1.1222 1.0855 1.3164   1.4432 0.9537 1.0855
H10 -0.3721 2.0541 -1.2871   -1.3228 -0.2127 2.0541
H11 -0.3236 0.5123 -2.1795   -2.2027 -0.0560 0.5123
H12 1.1222 1.0855 -1.3164   -1.1701 1.2741 1.0855
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1637 2.6292 3.4796 3.4796 3.1274 4.4965 3.5424 3.5966 4.4965 3.5424 3.5966
C2 1.1637 1.4655 2.4700 2.4700 2.0666 3.4143 2.7236 2.7636 3.4143 2.7236 2.7636
C3 2.6292 1.4655 1.5394 1.5394 1.1033 2.1705 2.1920 2.1832 2.1705 2.1920 2.1832
C4 3.4796 2.4700 1.5394 2.5561 2.1598 1.0983 1.0970 1.0981 2.7904 3.5136 2.8170
C5 3.4796 2.4700 1.5394 2.5561 2.1598 2.7904 3.5136 2.8170 1.0983 1.0970 1.0981
H6 3.1274 2.0666 1.1033 2.1598 2.1598 2.4922 2.5073 3.0794 2.4922 2.5073 3.0794
H7 4.4965 3.4143 2.1705 1.0983 2.7904 2.4922 1.7821 1.7810 2.5742 3.7943 3.1543
H8 3.5424 2.7236 2.1920 1.0970 3.5136 2.5073 1.7821 1.7787 3.7943 4.3590 3.8263
H9 3.5966 2.7636 2.1832 1.0981 2.8170 3.0794 1.7810 1.7787 3.1543 3.8263 2.6329
H10 4.4965 3.4143 2.1705 2.7904 1.0983 2.4922 2.5742 3.7943 3.1543 1.7821 1.7810
H11 3.5424 2.7236 2.1920 3.5136 1.0970 2.5073 3.7943 4.3590 3.8263 1.7821 1.7787
H12 3.5966 2.7636 2.1832 2.8170 1.0981 3.0794 3.1543 3.8263 2.6329 1.7810 1.7787
Maximum atom distance is 4.4965Å 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 179.412 C2 C3 C4 110.548
C2 C3 C5 110.548 C4 C3 C5 112.248
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 106.269 C3 C4 H7 109.612
C3 C4 H8 111.386 C3 C4 H9 110.621
C3 C5 H10 109.612 C3 C5 H11 111.386
C3 C5 H12 110.621 C4 C3 H6 108.502
C5 C3 H6 108.502 H7 C4 H8 108.534
H7 C4 H9 108.360 H8 C4 H9 108.248
H10 C5 H11 108.534 H10 C5 H12 108.360
H11 C5 H12 108.248

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