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Geometry for NH2CH2CH2CH3 (1-Propanamine) 1A' CS

1910171554
InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3 INChIKey=WGYKZJWCGVVSQN-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)
C1 1.4236 1.2916 0.0000   1.9167 0.1444 0.0000
C2 0.0000 0.7481 0.0000   0.5429 -0.5147 0.0000
C3 -0.0536 -0.7788 0.0000   -0.6021 0.4969 0.0000
N4 -1.3826 -1.3774 0.0000   -1.9508 -0.0556 0.0000
H5 1.4351 2.3885 0.0000   2.7207 -0.6019 0.0000
H6 1.9778 0.9530 0.8861   2.0523 0.7795 0.8861
H7 1.9778 0.9530 -0.8861   2.0523 0.7795 -0.8861
H8 -0.5430 1.1245 0.8809   0.4424 -1.1677 0.8809
H9 -0.5430 1.1245 -0.8809   0.4424 -1.1677 -0.8809
H10 0.4868 -1.1624 -0.8782   -0.5086 1.1531 -0.8782
H11 0.4868 -1.1624 0.8782   -0.5086 1.1531 0.8782
H12 -1.9099 -1.0709 -0.8125   -2.0912 -0.6491 -0.8125
H13 -1.9099 -1.0709 0.8125   -2.0912 -0.6491 0.8125
Atom - Atom Distances (Å)
  C1 C2 C3 N4 H5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5238 2.5433 3.8727 1.0970 1.0986 1.0986 2.1613 2.1613 2.7696 2.7696 4.1657 4.1657
C2 1.5238 1.5278 2.5356 2.1796 2.1769 2.1769 1.1011 1.1011 2.1583 2.1583 2.7598 2.7598
C3 2.5433 1.5278 1.4576 3.4998 2.8126 2.8126 2.1536 2.1536 1.1002 1.1002 2.0472 2.0472
N4 3.8727 2.5356 1.4576 4.7034 4.1843 4.1843 2.7821 2.7821 2.0766 2.0766 1.0159 1.0159
H5 1.0970 2.1796 3.4998 4.7034 1.7721 1.7721 2.5073 2.5073 3.7789 3.7789 4.8803 4.8803
H6 1.0986 2.1769 2.8126 4.1843 1.7721 1.7722 2.5266 3.0832 3.1322 2.5880 4.7006 4.3835
H7 1.0986 2.1769 2.8126 4.1843 1.7721 1.7722 3.0832 2.5266 2.5880 3.1322 4.3835 4.7006
H8 2.1613 1.1011 2.1536 2.7821 2.5073 2.5266 3.0832 1.7618 3.0635 2.5081 3.0912 2.5870
H9 2.1613 1.1011 2.1536 2.7821 2.5073 3.0832 2.5266 1.7618 2.5081 3.0635 2.5870 3.0912
H10 2.7696 2.1583 1.1002 2.0766 3.7789 3.1322 2.5880 3.0635 2.5081 1.7564 2.3993 2.9345
H11 2.7696 2.1583 1.1002 2.0766 3.7789 2.5880 3.1322 2.5081 3.0635 1.7564 2.9345 2.3993
H12 4.1657 2.7598 2.0472 1.0159 4.8803 4.7006 4.3835 3.0912 2.5870 2.3993 2.9345 1.6250
H13 4.1657 2.7598 2.0472 1.0159 4.8803 4.3835 4.7006 2.5870 3.0912 2.9345 2.3993 1.6250
Maximum atom distance is 4.8803Å between atoms H5 and H12.
picture of 1-Propanamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 112.907 C2 C3 N4 116.259
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.802 C1 C2 H9 109.802
C2 C1 H5 111.500 C2 C1 H6 111.183
C2 C1 H7 111.183 C2 C3 H10 109.341
C2 C3 H11 109.341 C3 C2 H8 108.924
C3 C2 H9 108.924 C3 N4 H12 110.447
C3 N4 H13 110.447 N4 C3 H10 107.740
N4 C3 H11 107.740 H5 C1 H6 107.629
H5 C1 H7 107.629 H6 C1 H7 107.524
H8 C2 H9 106.256 H10 C3 H11 105.919
H12 N4 H13 106.215

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