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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

CCD/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.4167 -2.1959 0.0000   -0.0504 -0.4136 -2.1959
C2 0.0257 -1.0938 0.0000   -0.0031 -0.0255 -1.0938
C3 -0.4487 0.3154 0.0000   0.0543 0.4454 0.3154
C4 0.0257 1.0363 1.2787   1.2662 -0.1801 1.0363
C5 0.0257 1.0363 -1.2787   -1.2725 0.1291 1.0363
H6 -1.5523 0.2742 0.0000   0.1877 1.5409 0.2742
H7 -0.3656 2.0672 1.2866   1.3214 0.2074 2.0672
H8 -0.3291 0.5191 2.1843   2.2081 0.0625 0.5191
H9 1.1271 1.0796 1.3106   1.1647 -1.2773 1.0796
H10 -0.3656 2.0672 -1.2866   -1.2330 0.5185 2.0672
H11 -0.3291 0.5191 -2.1843   -2.1285 0.5908 0.5191
H12 1.1271 1.0796 -1.3106   -1.4373 -0.9604 1.0796
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1694 2.6563 3.4979 3.4979 3.1588 4.5212 3.5635 3.5988 4.5212 3.5635 3.5988
C2 1.1694 1.4870 2.4845 2.4845 2.0885 3.4352 2.7384 2.7667 3.4352 2.7384 2.7667
C3 2.6563 1.4870 1.5427 1.5427 1.1044 2.1751 2.1970 2.1874 2.1751 2.1970 2.1874
C4 3.4979 2.4845 1.5427 2.5575 2.1694 1.1027 1.1016 1.1027 2.7923 3.5194 2.8142
C5 3.4979 2.4845 1.5427 2.5575 2.1694 2.7923 3.5194 2.8142 1.1027 1.1016 1.1027
H6 3.1588 2.0885 1.1044 2.1694 2.1694 2.5057 2.5154 3.0896 2.5057 2.5154 3.0896
H7 4.5212 3.4352 2.1751 1.1027 2.7923 2.5057 1.7899 1.7900 2.5733 3.8007 3.1542
H8 3.5635 2.7384 2.1970 1.1016 3.5194 2.5154 1.7899 1.7883 3.8007 4.3686 3.8274
H9 3.5988 2.7667 2.1874 1.1027 2.8142 3.0896 1.7900 1.7883 3.1542 3.8274 2.6212
H10 4.5212 3.4352 2.1751 2.7923 1.1027 2.5057 2.5733 3.8007 3.1542 1.7899 1.7900
H11 3.5635 2.7384 2.1970 3.5194 1.1016 2.5154 3.8007 4.3686 3.8274 1.7899 1.7883
H12 3.5988 2.7667 2.1874 2.8142 1.1027 3.0896 3.1542 3.8274 2.6212 1.7900 1.7883
Maximum atom distance is 4.5212Å 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 179.072 C2 C3 C4 110.167
C2 C3 C5 110.167 C4 C3 C5 111.972
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 106.464 C3 C4 H7 109.491
C3 C4 H8 111.283 C3 C4 H9 110.453
C3 C5 H10 109.491 C3 C5 H11 111.283
C3 C5 H12 110.453 C4 C3 H6 108.951
C5 C3 H6 108.951 H7 C4 H8 108.587
H7 C4 H9 108.517 H8 C4 H9 108.443
H10 C5 H11 108.587 H10 C5 H12 108.517
H11 C5 H12 108.443

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