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

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

BLYP/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.4115 -2.2191 0.0000   -2.2527 0.0000 0.1387
C2 0.0261 -1.0981 0.0000   -1.0931 0.0000 -0.1076
C3 -0.4412 0.3081 0.0000   0.3595 0.0000 -0.4005
C4 0.0261 1.0478 1.2932   1.0368 1.2932 0.1533
C5 0.0261 1.0478 -1.2932   1.0368 -1.2932 0.1533
H6 -1.5490 0.2814 0.0000   0.4676 0.0000 -1.5033
H7 -0.3760 2.0745 1.2964   2.1048 1.2964 -0.1210
H8 -0.3275 0.5308 2.1996   0.5667 2.1996 -0.2605
H9 1.1265 1.1044 1.3330   0.9592 1.3330 1.2524
H10 -0.3760 2.0745 -1.2964   2.1048 -1.2964 -0.1210
H11 -0.3275 0.5308 -2.1996   0.5667 -2.1996 -0.2605
H12 1.1265 1.1044 -1.3330   0.9592 -1.3330 1.2524
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1855 2.6672 3.5346 3.5346 3.1775 4.5537 3.5981 3.6516 4.5537 3.5981 3.6516
C2 1.1855 1.4818 2.5054 2.5054 2.0938 3.4508 2.7598 2.7998 3.4508 2.7598 2.7998
C3 2.6672 1.4818 1.5614 1.5614 1.1081 2.1921 2.2137 2.2065 2.1921 2.2137 2.2065
C4 3.5346 2.5054 1.5614 2.5864 2.1773 1.1027 1.1017 1.1026 2.8146 3.5485 2.8480
C5 3.5346 2.5054 1.5614 2.5864 2.1773 2.8146 3.5485 2.8480 1.1027 1.1017 1.1026
H6 3.1775 2.0938 1.1081 2.1773 2.1773 2.5044 2.5283 3.1004 2.5044 2.5283 3.1004
H7 4.5537 3.4508 2.1921 1.1027 2.8146 2.5044 1.7892 1.7889 2.5928 3.8219 3.1800
H8 3.5981 2.7598 2.2137 1.1017 3.5485 2.5283 1.7892 1.7872 3.8219 4.3991 3.8629
H9 3.6516 2.7998 2.2065 1.1026 2.8480 3.1004 1.7889 1.7872 3.1800 3.8629 2.6660
H10 4.5537 3.4508 2.1921 2.8146 1.1027 2.5044 2.5928 3.8219 3.1800 1.7892 1.7889
H11 3.5981 2.7598 2.2137 3.5485 1.1017 2.5283 3.8219 4.3991 3.8629 1.7892 1.7872
H12 3.6516 2.7998 2.2065 2.8480 1.1026 3.1004 3.1800 3.8629 2.6660 1.7889 1.7872
Maximum atom distance is 4.5537Å 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 179.411 C2 C3 C4 110.803
C2 C3 C5 110.803 C4 C3 C5 111.839
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 107.002 C3 C4 H7 109.532
C3 C4 H8 111.286 C3 C4 H9 110.667
C3 C5 H10 109.532 C3 C5 H11 111.286
C3 C5 H12 110.667 C4 C3 H6 108.098
C5 C3 H6 108.098 H7 C4 H8 108.512
H7 C4 H9 108.423 H8 C4 H9 108.346
H10 C5 H11 108.512 H10 C5 H12 108.423
H11 C5 H12 108.346

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