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

CCSD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.4065 -2.1910 0.0000   -2.2243 0.0000 0.1357
C2 0.0269 -1.0875 0.0000   -1.0827 0.0000 -0.1062
C3 -0.4424 0.3155 0.0000   0.3672 0.0000 -0.4005
C4 0.0269 1.0326 1.2741   1.0215 1.2741 0.1528
C5 0.0269 1.0326 -1.2741   1.0215 -1.2741 0.1528
H6 -1.5409 0.2769 0.0000   0.4631 0.0000 -1.4956
H7 -0.3627 2.0573 1.2847   2.0862 1.2847 -0.1087
H8 -0.3259 0.5162 2.1733   0.5521 2.1733 -0.2604
H9 1.1216 1.0773 1.3078   0.9322 1.3078 1.2448
H10 -0.3627 2.0573 -1.2847   2.0862 -1.2847 -0.1087
H11 -0.3259 0.5162 -2.1733   0.5521 -2.1733 -0.2604
H12 1.1216 1.0773 -1.3078   0.9322 -1.3078 1.2448
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1670 2.6464 3.4869 3.4869 3.1437 4.5045 3.5481 3.5922 4.5045 3.5481 3.5922
C2 1.1670 1.4795 2.4735 2.4735 2.0784 3.4194 2.7239 2.7560 3.4194 2.7239 2.7560
C3 2.6464 1.4795 1.5354 1.5354 1.0992 2.1658 2.1857 2.1764 2.1658 2.1857 2.1764
C4 3.4869 2.4735 1.5354 2.5481 2.1569 1.0964 1.0954 1.0962 2.7838 3.5037 2.8047
C5 3.4869 2.4735 1.5354 2.5481 2.1569 2.7838 3.5037 2.8047 1.0964 1.0954 1.0962
H6 3.1437 2.0784 1.0992 2.1569 2.1569 2.4917 2.5014 3.0725 2.4917 2.5014 3.0725
H7 4.5045 3.4194 2.1658 1.0964 2.7838 2.4917 1.7793 1.7788 2.5695 3.7861 3.1440
H8 3.5481 2.7239 2.1857 1.0954 3.5037 2.5014 1.7793 1.7775 3.7861 4.3467 3.8117
H9 3.5922 2.7560 2.1764 1.0962 2.8047 3.0725 1.7788 1.7775 3.1440 3.8117 2.6157
H10 4.5045 3.4194 2.1658 2.7838 1.0964 2.4917 2.5695 3.7861 3.1440 1.7793 1.7788
H11 3.5481 2.7239 2.1857 3.5037 1.0954 2.5014 3.7861 4.3467 3.8117 1.7793 1.7775
H12 3.5922 2.7560 2.1764 2.8047 1.0962 3.0725 3.1440 3.8117 2.6157 1.7788 1.7775
Maximum atom distance is 4.5045Å 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 179.512 C2 C3 C4 110.237
C2 C3 C5 110.237 C4 C3 C5 112.150
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 106.478 C3 C4 H7 109.630
C3 C4 H8 111.263 C3 C4 H9 110.479
C3 C5 H10 109.630 C3 C5 H11 111.263
C3 C5 H12 110.479 C4 C3 H6 108.776
C5 C3 H6 108.776 H7 C4 H8 108.553
H7 C4 H9 108.446 H8 C4 H9 108.399
H10 C5 H11 108.553 H10 C5 H12 108.446
H11 C5 H12 108.399

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