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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

B3LYP/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.1525 -2.2591 0.0000   -2.2598 0.0000 0.1413
C2 -0.1077 -1.0968 0.0000   -1.0963 0.0000 -0.1131
C3 -0.4156 0.3697 0.0000   0.3717 0.0000 -0.4138
C4 0.1525 1.0377 1.2934   1.0370 1.2934 0.1576
C5 0.1525 1.0377 -1.2934   1.0370 -1.2934 0.1576
H6 -1.5159 0.4671 0.0000   0.4746 0.0000 -1.5135
H7 -0.1096 2.1096 1.2970   2.1101 1.2970 -0.0991
H8 -0.2626 0.5716 2.2019   0.5729 2.2019 -0.2598
H9 1.2511 0.9472 1.3274   0.9410 1.3274 1.2558
H10 -0.1096 2.1096 -1.2970   2.1101 -1.2970 -0.0991
H11 -0.2626 0.5716 -2.2019   0.5729 -2.2019 -0.2598
H12 1.2511 0.9472 -1.3274   0.9410 -1.3274 1.2558
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1910 2.6894 3.5414 3.5414 3.1961 4.5647 3.6101 3.6400 4.5647 3.6101 3.6400
C2 1.1910 1.4985 2.5094 2.5094 2.1045 3.4588 2.7669 2.7904 3.4588 2.7669 2.7904
C3 2.6894 1.4985 1.5627 1.5627 1.1046 2.1916 2.2164 2.2076 2.1916 2.2164 2.2076
C4 3.5414 2.5094 1.5627 2.5868 2.1868 1.1034 1.1022 1.1029 2.8156 3.5505 2.8431
C5 3.5414 2.5094 1.5627 2.5868 2.1868 2.8156 3.5505 2.8431 1.1034 1.1022 1.1029
H6 3.1961 2.1045 1.1046 2.1868 2.1868 2.5215 2.5357 3.1062 2.5215 2.5357 3.1062
H7 4.5647 3.4588 2.1916 1.1034 2.8156 2.5215 1.7910 1.7898 2.5940 3.8251 3.1765
H8 3.6101 2.7669 2.2164 1.1022 3.5505 2.5357 1.7910 1.7881 3.8251 4.4037 3.8585
H9 3.6400 2.7904 2.2076 1.1029 2.8431 3.1062 1.7898 1.7881 3.1765 3.8585 2.6547
H10 4.5647 3.4588 2.1916 2.8156 1.1034 2.5215 2.5940 3.8251 3.1765 1.7910 1.7898
H11 3.6101 2.7669 2.2164 3.5505 1.1022 2.5357 3.8251 4.4037 3.8585 1.7910 1.7881
H12 3.6400 2.7904 2.2076 2.8431 1.1029 3.1062 3.1765 3.8585 2.6547 1.7898 1.7881
Maximum atom distance is 4.5647Å 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 179.240 C2 C3 C4 110.102
C2 C3 C5 110.102 C4 C3 C5 111.723
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 106.918 C3 C4 H7 109.370
C3 C4 H8 111.376 C3 C4 H9 110.643
C3 C5 H10 109.370 C3 C5 H11 111.376
C3 C5 H12 110.643 C4 C3 H6 108.930
C5 C3 H6 108.930 H7 C4 H8 108.581
H7 C4 H9 108.432 H8 C4 H9 108.365
H10 C5 H11 108.581 H10 C5 H12 108.432
H11 C5 H12 108.365

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