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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4302 1.3058 0.0000   1.9311 0.1463 0.0000
C2 0.0000 0.7527 0.0000   0.5480 -0.5159 0.0000
C3 -0.0547 -0.7866 0.0000   -0.6103 0.4994 0.0000
N4 -1.3903 -1.3982 0.0000   -1.9711 -0.0539 0.0000
H5 1.4407 2.4091 0.0000   2.7416 -0.6024 0.0000
H6 1.9890 0.9659 0.8904   2.0666 0.7862 0.8904
H7 1.9890 0.9659 -0.8904   2.0666 0.7862 -0.8904
H8 -0.5486 1.1307 0.8859   0.4472 -1.1745 0.8859
H9 -0.5486 1.1307 -0.8859   0.4472 -1.1745 -0.8859
H10 0.4912 -1.1709 -0.8835   -0.5158 1.1602 -0.8835
H11 0.4912 -1.1709 0.8835   -0.5158 1.1602 0.8835
H12 -1.9124 -1.0519 -0.8156   -2.0768 -0.6714 -0.8156
H13 -1.9124 -1.0519 0.8156   -2.0768 -0.6714 0.8156
Atom - Atom Distances (Å)
  C1 C2 C3 N4 H5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5334 2.5658 3.9073 1.1033 1.1048 1.1048 2.1751 2.1751 2.7922 2.7922 4.1709 4.1709
C2 1.5334 1.5403 2.5611 2.1953 2.1896 2.1896 1.1084 1.1084 2.1730 2.1730 2.7530 2.7530
C3 2.5658 1.5403 1.4690 3.5283 2.8356 2.8356 2.1691 2.1691 1.1073 1.1073 2.0461 2.0461
N4 3.9073 2.5611 1.4690 4.7445 4.2192 4.2192 2.8087 2.8087 2.0910 2.0910 1.0284 1.0284
H5 1.1033 2.1953 3.5283 4.7445 1.7822 1.7822 2.5251 2.5251 3.8077 3.8077 4.8874 4.8874
H6 1.1048 2.1896 2.8356 4.2192 1.7822 1.7808 2.5430 3.1019 3.1553 2.6094 4.7119 4.3929
H7 1.1048 2.1896 2.8356 4.2192 1.7822 1.7808 3.1019 2.5430 2.6094 3.1553 4.3929 4.7119
H8 2.1751 1.1084 2.1691 2.8087 2.5251 2.5430 3.1019 1.7717 3.0837 2.5255 3.0852 2.5746
H9 2.1751 1.1084 2.1691 2.8087 2.5251 3.1019 2.5430 1.7717 2.5255 3.0837 2.5746 3.0852
H10 2.7922 2.1730 1.1073 2.0910 3.8077 3.1553 2.6094 3.0837 2.5255 1.7670 2.4074 2.9458
H11 2.7922 2.1730 1.1073 2.0910 3.8077 2.6094 3.1553 2.5255 3.0837 1.7670 2.9458 2.4074
H12 4.1709 2.7530 2.0461 1.0284 4.8874 4.7119 4.3929 3.0852 2.5746 2.4074 2.9458 1.6311
H13 4.1709 2.7530 2.0461 1.0284 4.8874 4.3929 4.7119 2.5746 3.0852 2.9458 2.4074 1.6311
Maximum atom distance is 4.8874Å 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 113.179 C2 C3 N4 116.638
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.793 C1 C2 H9 109.793
C2 C1 H5 111.688 C2 C1 H6 111.147
C2 C1 H7 111.147 C2 C3 H10 109.224
C2 C3 H11 109.224 C3 C2 H8 108.858
C3 C2 H9 108.858 C3 N4 H12 108.743
C3 N4 H13 108.743 N4 C3 H10 107.683
N4 C3 H11 107.683 H5 C1 H6 107.631
H5 C1 H7 107.631 H6 C1 H7 107.395
H8 C2 H9 106.108 H10 C3 H11 105.854
H12 N4 H13 104.942

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