return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

1910171554
InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3 INChIKey=WGYKZJWCGVVSQN-UHFFFAOYSA-N

B2PLYP=FULL/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4274 1.2965 0.0000   -0.0452 1.9278 0.0000
C2 0.0000 0.7500 0.0000   0.5432 0.5172 0.0000
C3 -0.0532 -0.7817 0.0000   -0.5295 -0.5775 0.0000
N4 -1.3877 -1.3828 0.0000   -0.0447 -1.9586 0.0000
H5 1.4407 2.3881 0.0000   0.7363 2.6901 0.0000
H6 1.9790 0.9595 0.8814   -0.6695 2.0949 0.8814
H7 1.9790 0.9595 -0.8814   -0.6695 2.0949 -0.8814
H8 -0.5418 1.1232 0.8768   1.1871 0.3821 0.8768
H9 -0.5418 1.1232 -0.8768   1.1871 0.3821 -0.8768
H10 0.4830 -1.1639 -0.8743   -1.1761 -0.4527 -0.8743
H11 0.4830 -1.1639 0.8743   -1.1761 -0.4527 0.8743
H12 -1.9062 -1.0677 -0.8124   0.5410 -2.1168 -0.8124
H13 -1.9062 -1.0677 0.8124   0.5410 -2.1168 0.8124
Atom - Atom Distances (Å)
  C1 C2 C3 N4 H5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5284 2.5516 3.8863 1.0917 1.0930 1.0930 2.1625 2.1625 2.7767 2.7767 4.1667 4.1667
C2 1.5284 1.5326 2.5446 2.1815 2.1765 2.1765 1.0962 1.0962 2.1589 2.1589 2.7564 2.7564
C3 2.5516 1.5326 1.4637 3.5042 2.8175 2.8175 2.1532 2.1532 1.0946 1.0946 2.0434 2.0434
N4 3.8863 2.5446 1.4637 4.7138 4.1950 4.1950 2.7865 2.7865 2.0766 2.0766 1.0139 1.0139
H5 1.0917 2.1815 3.5042 4.7138 1.7628 1.7628 2.5098 2.5098 3.7813 3.7813 4.8789 4.8789
H6 1.0930 2.1765 2.8175 4.1950 1.7628 1.7627 2.5261 3.0777 3.1352 2.5975 4.6981 4.3828
H7 1.0930 2.1765 2.8175 4.1950 1.7628 1.7627 3.0777 2.5261 2.5975 3.1352 4.3828 4.6981
H8 2.1625 1.0962 2.1532 2.7865 2.5098 2.5261 3.0777 1.7536 3.0574 2.5062 3.0846 2.5818
H9 2.1625 1.0962 2.1532 2.7865 2.5098 3.0777 2.5261 1.7536 2.5062 3.0574 2.5818 3.0846
H10 2.7767 2.1589 1.0946 2.0766 3.7813 3.1352 2.5975 3.0574 2.5062 1.7487 2.3919 2.9262
H11 2.7767 2.1589 1.0946 2.0766 3.7813 2.5975 3.1352 2.5062 3.0574 1.7487 2.9262 2.3919
H12 4.1667 2.7564 2.0434 1.0139 4.8789 4.6981 4.3828 3.0846 2.5818 2.3919 2.9262 1.6247
H13 4.1667 2.7564 2.0434 1.0139 4.8789 4.3828 4.6981 2.5818 3.0846 2.9262 2.3919 1.6247
Maximum atom distance is 4.8789Å 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 112.937 C2 C3 N4 116.236
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.868 C1 C2 H9 109.868
C2 C1 H5 111.648 C2 C1 H6 111.167
C2 C1 H7 111.167 C2 C3 H10 109.392
C2 C3 H11 109.392 C3 C2 H8 108.850
C3 C2 H9 108.850 C3 N4 H12 109.789
C3 N4 H13 109.789 N4 C3 H10 107.651
N4 C3 H11 107.651 H5 C1 H6 107.584
H5 C1 H7 107.584 H6 C1 H7 107.489
H8 C2 H9 106.238 H10 C3 H11 106.031
H12 N4 H13 106.495

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