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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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4502 1.3205 0.0000   -0.0521 1.9606 0.0000
C2 0.0000 0.7692 0.0000   0.5548 0.5328 0.0000
C3 -0.0522 -0.7877 0.0000   -0.5319 -0.5833 0.0000
N4 -1.4066 -1.3882 0.0000   -0.0270 -1.9760 0.0000
H5 1.4617 2.4187 0.0000   0.7321 2.7297 0.0000
H6 2.0029 0.9795 0.8876   -0.6808 2.1231 0.8876
H7 2.0029 0.9795 -0.8876   -0.6808 2.1231 -0.8876
H8 -0.5427 1.1439 0.8833   1.2009 0.4009 0.8833
H9 -0.5427 1.1439 -0.8833   1.2009 0.4009 -0.8833
H10 0.4864 -1.1687 -0.8805   -1.1798 -0.4587 -0.8805
H11 0.4864 -1.1687 0.8805   -1.1798 -0.4587 0.8805
H12 -1.9484 -1.2115 -0.8426   0.4758 -2.2444 -0.8426
H13 -1.9484 -1.2115 0.8426   0.4758 -2.2444 0.8426
Atom - Atom Distances (Å)
  C1 C2 C3 N4 H5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5514 2.5887 3.9367 1.0983 1.0998 1.0998 2.1870 2.1870 2.8107 2.8107 4.3210 4.3210
C2 1.5514 1.5577 2.5754 2.2040 2.2008 2.2008 1.1023 1.1023 2.1834 2.1834 2.9033 2.9033
C3 2.5887 1.5577 1.4815 3.5459 2.8520 2.8520 2.1798 2.1798 1.1003 1.1003 2.1177 2.1177
N4 3.9367 2.5754 1.4815 4.7665 4.2447 4.2447 2.8174 2.8174 2.0992 2.0992 1.0172 1.0172
H5 1.0983 2.2040 3.5459 4.7665 1.7754 1.7754 2.5344 2.5344 3.8205 3.8205 5.0514 5.0514
H6 1.0998 2.2008 2.8520 4.2447 1.7754 1.7751 2.5508 3.1052 3.1686 2.6295 4.8380 4.5182
H7 1.0998 2.2008 2.8520 4.2447 1.7754 1.7751 3.1052 2.5508 2.6295 3.1686 4.5182 4.8380
H8 2.1870 1.1023 2.1798 2.8174 2.5344 2.5508 3.1052 1.7665 3.0851 2.5312 3.2407 2.7432
H9 2.1870 1.1023 2.1798 2.8174 2.5344 3.1052 2.5508 1.7665 2.5312 3.0851 2.7432 3.2407
H10 2.8107 2.1834 1.1003 2.0992 3.8205 3.1686 2.6295 3.0851 2.5312 1.7610 2.4354 2.9831
H11 2.8107 2.1834 1.1003 2.0992 3.8205 2.6295 3.1686 2.5312 3.0851 1.7610 2.9831 2.4354
H12 4.3210 2.9033 2.1177 1.0172 5.0514 4.8380 4.5182 3.2407 2.7432 2.4354 2.9831 1.6852
H13 4.3210 2.9033 2.1177 1.0172 5.0514 4.5182 4.8380 2.7432 3.2407 2.9831 2.4354 1.6852
Maximum atom distance is 5.0514Å 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 112.735 C2 C3 N4 115.834
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.840 C1 C2 H9 109.840
C2 C1 H5 111.416 C2 C1 H6 111.075
C2 C1 H7 111.075 C2 C3 H10 109.249
C2 C3 H11 109.249 C3 C2 H8 108.857
C3 C2 H9 108.857 C3 N4 H12 114.614
C3 N4 H13 114.614 N4 C3 H10 107.890
N4 C3 H11 107.890 H5 C1 H6 107.742
H5 C1 H7 107.742 H6 C1 H7 107.617
H8 C2 H9 106.511 H10 C3 H11 106.309
H12 N4 H13 111.855

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