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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

B3LYPultrafine/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.4031 -2.1873 0.0000   -2.2199 0.0000 0.1358
C2 0.0268 -1.0880 0.0000   -1.0832 0.0000 -0.1049
C3 -0.4369 0.3115 0.0000   0.3620 0.0000 -0.3960
C4 0.0268 1.0322 1.2794   1.0214 1.2794 0.1513
C5 0.0268 1.0322 -1.2794   1.0214 -1.2794 0.1513
H6 -1.5409 0.2696 0.0000   0.4538 0.0000 -1.4970
H7 -0.3691 2.0598 1.2908   2.0893 1.2908 -0.1174
H8 -0.3278 0.5131 2.1823   0.5489 2.1823 -0.2634
H9 1.1262 1.0842 1.3216   0.9402 1.3216 1.2489
H10 -0.3691 2.0598 -1.2908   2.0893 -1.2908 -0.1174
H11 -0.3278 0.5131 -2.1823   0.5489 -2.1823 -0.2634
H12 1.1262 1.0842 -1.3216   0.9402 -1.3216 1.2489
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1619 2.6362 3.4847 3.4847 3.1329 4.5056 3.5480 3.6016 4.5056 3.5480 3.6016
C2 1.1619 1.4743 2.4762 2.4762 2.0737 3.4251 2.7297 2.7701 3.4251 2.7297 2.7701
C3 2.6362 1.4743 1.5398 1.5398 1.1048 2.1743 2.1943 2.1879 2.1743 2.1943 2.1879
C4 3.4847 2.4762 1.5398 2.5587 2.1624 1.1013 1.1002 1.1014 2.7962 3.5182 2.8242
C5 3.4847 2.4762 1.5398 2.5587 2.1624 2.7962 3.5182 2.8242 1.1013 1.1002 1.1014
H6 3.1329 2.0737 1.1048 2.1624 2.1624 2.4989 2.5086 3.0860 2.4989 2.5086 3.0860
H7 4.5056 3.4251 2.1743 1.1013 2.7962 2.4989 1.7857 1.7856 2.5817 3.8022 3.1642
H8 3.5480 2.7297 2.1943 1.1002 3.5182 2.5086 1.7857 1.7835 3.8022 4.3645 3.8363
H9 3.6016 2.7701 2.1879 1.1014 2.8242 3.0860 1.7856 1.7835 3.1642 3.8363 2.6432
H10 4.5056 3.4251 2.1743 2.7962 1.1013 2.4989 2.5817 3.8022 3.1642 1.7857 1.7856
H11 3.5480 2.7297 2.1943 3.5182 1.1002 2.5086 3.8022 4.3645 3.8363 1.7857 1.7835
H12 3.6016 2.7701 2.1879 2.8242 1.1014 3.0860 3.1642 3.8363 2.6432 1.7856 1.7835
Maximum atom distance is 4.5056Å 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 179.429 C2 C3 C4 110.462
C2 C3 C5 110.462 C4 C3 C5 112.370
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 106.155 C3 C4 H7 109.705
C3 C4 H8 111.345 C3 C4 H9 110.763
C3 C5 H10 109.705 C3 C5 H11 111.345
C3 C5 H12 110.763 C4 C3 H6 108.580
C5 C3 H6 108.580 H7 C4 H8 108.415
H7 C4 H9 108.317 H8 C4 H9 108.210
H10 C5 H11 108.415 H10 C5 H12 108.317
H11 C5 H12 108.210

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