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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

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.4002 -2.1793 0.0000   0.0487 0.3972 -2.1793
C2 0.0269 -1.0819 0.0000   0.0033 0.0267 -1.0819
C3 -0.4337 0.3115 0.0000   -0.0528 -0.4304 0.3115
C4 0.0269 1.0276 1.2739   1.2677 -0.1285 1.0276
C5 0.0269 1.0276 -1.2739   -1.2612 0.1818 1.0276
H6 -1.5327 0.2670 0.0000   -0.1866 -1.5213 0.2670
H7 -0.3696 2.0499 1.2832   1.2286 -0.5231 2.0499
H8 -0.3267 0.5098 2.1721   2.1161 -0.5888 0.5098
H9 1.1212 1.0802 1.3143   1.4410 0.9528 1.0802
H10 -0.3696 2.0499 -1.2832   -1.3186 -0.2106 2.0499
H11 -0.3267 0.5098 -2.1721   -2.1957 -0.0598 0.5098
H12 1.1212 1.0802 -1.3143   -1.1680 1.2729 1.0802
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1592 2.6267 3.4708 3.4708 3.1178 4.4861 3.5324 3.5877 4.4861 3.5324 3.5877
C2 1.1592 1.4676 2.4643 2.4643 2.0620 3.4076 2.7160 2.7567 3.4076 2.7160 2.7567
C3 2.6267 1.4676 1.5322 1.5322 1.1000 2.1616 2.1837 2.1762 2.1616 2.1837 2.1762
C4 3.4708 2.4643 1.5322 2.5479 2.1526 1.0965 1.0953 1.0963 2.7823 3.5026 2.8105
C5 3.4708 2.4643 1.5322 2.5479 2.1526 2.7823 3.5026 2.8105 1.0965 1.0953 1.0963
H6 3.1178 2.0620 1.1000 2.1526 2.1526 2.4855 2.4962 3.0711 2.4855 2.4962 3.0711
H7 4.4861 3.4076 2.1616 1.0965 2.7823 2.4855 1.7787 1.7786 2.5663 3.7831 3.1479
H8 3.5324 2.7160 2.1837 1.0953 3.5026 2.4962 1.7787 1.7770 3.7831 4.3441 3.8179
H9 3.5877 2.7567 2.1762 1.0963 2.8105 3.0711 1.7786 1.7770 3.1479 3.8179 2.6285
H10 4.4861 3.4076 2.1616 2.7823 1.0965 2.4855 2.5663 3.7831 3.1479 1.7787 1.7786
H11 3.5324 2.7160 2.1837 3.5026 1.0953 2.4962 3.7831 4.3441 3.8179 1.7787 1.7770
H12 3.5877 2.7567 2.1762 2.8105 1.0963 3.0711 3.1479 3.8179 2.6285 1.7786 1.7770
Maximum atom distance is 4.4861Å 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 179.503 C2 C3 C4 110.450
C2 C3 C5 110.450 C4 C3 C5 112.490
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 105.973 C3 C4 H7 109.513
C3 C4 H8 111.333 C3 C4 H9 110.673
C3 C5 H10 109.513 C3 C5 H11 111.333
C3 C5 H12 110.673 C4 C3 H6 108.616
C5 C3 H6 108.616 H7 C4 H8 108.487
H7 C4 H9 108.410 H8 C4 H9 108.348
H10 C5 H11 108.487 H10 C5 H12 108.410
H11 C5 H12 108.348

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