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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

BLYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4349 1.3161 0.0000   1.9416 0.1459 0.0000
C2 0.0000 0.7564 0.0000   0.5517 -0.5176 0.0000
C3 -0.0518 -0.7879 0.0000   -0.6101 0.5013 0.0000
N4 -1.3947 -1.4050 0.0000   -1.9789 -0.0558 0.0000
H5 1.4378 2.4132 0.0000   2.7437 -0.6026 0.0000
H6 1.9920 0.9824 0.8859   2.0793 0.7805 0.8859
H7 1.9920 0.9824 -0.8859   2.0793 0.7805 -0.8859
H8 -0.5449 1.1298 0.8810   0.4511 -1.1704 0.8810
H9 -0.5449 1.1298 -0.8810   0.4511 -1.1704 -0.8810
H10 0.4889 -1.1687 -0.8791   -0.5178 1.1562 -0.8791
H11 0.4889 -1.1687 0.8791   -0.5178 1.1562 0.8791
H12 -1.9226 -1.0864 -0.8155   -2.1078 -0.6588 -0.8155
H13 -1.9226 -1.0864 0.8155   -2.1078 -0.6588 0.8155
Atom - Atom Distances (Å)
  C1 C2 C3 N4 H5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5402 2.5763 3.9257 1.0971 1.0984 1.0984 2.1749 2.1749 2.8004 2.8004 4.2084 4.2084
C2 1.5402 1.5453 2.5724 2.1937 2.1917 2.1917 1.1011 1.1011 2.1721 2.1721 2.7853 2.7853
C3 2.5763 1.5453 1.4779 3.5308 2.8453 2.8453 2.1672 2.1672 1.1001 1.1001 2.0625 2.0625
N4 3.9257 2.5724 1.4779 4.7542 4.2372 4.2372 2.8149 2.8149 2.0921 2.0921 1.0223 1.0223
H5 1.0971 2.1937 3.5308 4.7542 1.7718 1.7718 2.5208 2.5208 3.8084 3.8084 4.9199 4.9199
H6 1.0984 2.1917 2.8453 4.2372 1.7718 1.7717 2.5411 3.0950 3.1625 2.6242 4.7433 4.4282
H7 1.0984 2.1917 2.8453 4.2372 1.7718 1.7717 3.0950 2.5411 2.6242 3.1625 4.4282 4.7433
H8 2.1749 1.1011 2.1672 2.8149 2.5208 2.5411 3.0950 1.7620 3.0741 2.5203 3.1125 2.6104
H9 2.1749 1.1011 2.1672 2.8149 2.5208 3.0950 2.5411 1.7620 2.5203 3.0741 2.6104 3.1125
H10 2.8004 2.1721 1.1001 2.0921 3.8084 3.1625 2.6242 3.0741 2.5203 1.7583 2.4138 2.9486
H11 2.8004 2.1721 1.1001 2.0921 3.8084 2.6242 3.1625 2.5203 3.0741 1.7583 2.9486 2.4138
H12 4.2084 2.7853 2.0625 1.0223 4.9199 4.7433 4.4282 3.1125 2.6104 2.4138 2.9486 1.6309
H13 4.2084 2.7853 2.0625 1.0223 4.9199 4.4282 4.7433 2.6104 3.1125 2.9486 2.4138 1.6309
Maximum atom distance is 4.9199Å 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 113.231 C2 C3 N4 116.601
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.742 C1 C2 H9 109.742
C2 C1 H5 111.462 C2 C1 H6 111.226
C2 C1 H7 111.226 C2 C3 H10 109.233
C2 C3 H11 109.233 C3 C2 H8 108.801
C3 C2 H9 108.801 C3 N4 H12 109.823
C3 N4 H13 109.823 N4 C3 H10 107.586
N4 C3 H11 107.586 H5 C1 H6 107.609
H5 C1 H7 107.609 H6 C1 H7 107.512
H8 C2 H9 106.279 H10 C3 H11 106.093
H12 N4 H13 105.811

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