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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

MP3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.4038 -2.1850 0.0000   -0.0492 -0.4008 -2.1850
C2 0.0271 -1.0873 0.0000   -0.0033 -0.0269 -1.0873
C3 -0.4401 0.3141 0.0000   0.0536 0.4368 0.3141
C4 0.0271 1.0313 1.2732   1.2604 -0.1820 1.0313
C5 0.0271 1.0313 -1.2732   -1.2670 0.1282 1.0313
H6 -1.5311 0.2720 0.0000   0.1865 1.5197 0.2720
H7 -0.3585 2.0498 1.2781   1.3122 0.2002 2.0498
H8 -0.3281 0.5202 2.1656   2.1895 0.0618 0.5202
H9 1.1149 1.0734 1.3090   1.1634 -1.2661 1.0734
H10 -0.3585 2.0498 -1.2781   -1.2249 0.5116 2.0498
H11 -0.3281 0.5202 -2.1656   -2.1095 0.5895 0.5202
H12 1.1149 1.0734 -1.3090   -1.4351 -0.9471 1.0734
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1605 2.6378 3.4796 3.4796 3.1275 4.4887 3.5417 3.5828 4.4887 3.5417 3.5828
C2 1.1605 1.4773 2.4718 2.4718 2.0679 3.4094 2.7204 2.7505 3.4094 2.7204 2.7505
C3 2.6378 1.4773 1.5342 1.5342 1.0919 2.1570 2.1783 2.1698 2.1570 2.1783 2.1698
C4 3.4796 2.4718 1.5342 2.5464 2.1508 1.0891 1.0880 1.0892 2.7740 3.4947 2.8023
C5 3.4796 2.4718 1.5342 2.5464 2.1508 2.7740 3.4947 2.8023 1.0891 1.0880 1.0892
H6 3.1275 2.0679 1.0919 2.1508 2.1508 2.4837 2.4897 3.0590 2.4837 2.4897 3.0590
H7 4.4887 3.4094 2.1570 1.0891 2.7740 2.4837 1.7687 1.7679 2.5561 3.7682 3.1333
H8 3.5417 2.7204 2.1783 1.0880 3.4947 2.4897 1.7687 1.7669 3.7682 4.3312 3.8028
H9 3.5828 2.7505 2.1698 1.0892 2.8023 3.0590 1.7679 1.7669 3.1333 3.8028 2.6180
H10 4.4887 3.4094 2.1570 2.7740 1.0891 2.4837 2.5561 3.7682 3.1333 1.7687 1.7679
H11 3.5417 2.7204 2.1783 3.4947 1.0880 2.4897 3.7682 4.3312 3.8028 1.7687 1.7669
H12 3.5828 2.7505 2.1698 2.8023 1.0892 3.0590 3.1333 3.8028 2.6180 1.7679 1.7669
Maximum atom distance is 4.4887Å 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 179.495 C2 C3 C4 110.314
C2 C3 C5 110.314 C4 C3 C5 112.178
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 106.227 C3 C4 H7 109.452
C3 C4 H8 111.204 C3 C4 H9 110.454
C3 C5 H10 109.452 C3 C5 H11 111.204
C3 C5 H12 110.454 C4 C3 H6 108.804
C5 C3 H6 108.804 H7 C4 H8 108.666
H7 C4 H9 108.506 H8 C4 H9 108.496
H10 C5 H11 108.666 H10 C5 H12 108.506
H11 C5 H12 108.496

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