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Geometry for C3H7NH3+ (n-propylamine, protonated) 1A' CS

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

MP3/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5444 -1.2510 0.0000   -1.9834 -0.1281 0.0000
C2 0.0858 -0.7919 0.0000   -0.6001 0.5237 0.0000
C3 0.0000 0.7248 0.0000   0.4916 -0.5326 0.0000
N4 -1.4497 1.1756 0.0000   1.8627 0.1193 0.0000
H5 1.5925 -2.3373 0.0000   -2.7555 0.6374 0.0000
H6 2.0673 -0.8892 0.8848   -2.1222 -0.7487 0.8848
H7 2.0673 -0.8892 -0.8848   -2.1222 -0.7487 -0.8848
H8 -0.4259 -1.1818 0.8831   -0.4886 1.1573 0.8831
H9 -0.4259 -1.1818 -0.8831   -0.4886 1.1573 -0.8831
H10 0.4523 1.1618 0.8873   0.4556 -1.1605 0.8873
H11 0.4523 1.1618 -0.8873   0.4556 -1.1605 -0.8873
H12 -1.9396 0.8210 -0.8222   1.9822 0.7122 -0.8222
H13 -1.9396 0.8210 0.8222   1.9822 0.7122 0.8222
H14 -1.5336 2.1926 0.0000   2.6140 -0.5711 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5292 2.5078 3.8540 1.0873 1.0896 1.0896 2.1602 2.1602 2.7931 2.7931 4.1361 4.1361 4.6187
C2 1.5292 1.5191 2.4957 2.1584 2.1723 2.1723 1.0926 1.0926 2.1768 2.1768 2.7165 2.7165 3.3955
C3 2.5078 1.5191 1.5182 3.4515 2.7680 2.7680 2.1439 2.1439 1.0876 1.0876 2.1089 2.1089 2.1228
N4 3.8540 2.4957 1.5182 4.6471 4.1732 4.1732 2.7177 2.7177 2.0988 2.0988 1.0207 1.0207 1.0204
H5 1.0873 2.1584 3.4515 4.6471 1.7622 1.7622 2.4877 2.4877 3.7856 3.7856 4.8090 4.8090 5.5038
H6 1.0896 2.1723 2.7680 4.1732 1.7622 1.7696 2.5103 3.0704 2.6105 3.1552 4.6791 4.3571 4.8215
H7 1.0896 2.1723 2.7680 4.1732 1.7622 1.7696 3.0704 2.5103 3.1552 2.6105 4.3571 4.6791 4.8215
H8 2.1602 1.0926 2.1439 2.7177 2.4877 2.5103 3.0704 1.7662 2.5028 3.0656 3.0349 2.5113 3.6597
H9 2.1602 1.0926 2.1439 2.7177 2.4877 3.0704 2.5103 1.7662 3.0656 2.5028 2.5113 3.0349 3.6597
H10 2.7931 2.1768 1.0876 2.0988 3.7856 2.6105 3.1552 2.5028 3.0656 1.7745 2.9597 2.4170 2.4070
H11 2.7931 2.1768 1.0876 2.0988 3.7856 3.1552 2.6105 3.0656 2.5028 1.7745 2.4170 2.9597 2.4070
H12 4.1361 2.7165 2.1089 1.0207 4.8090 4.6791 4.3571 3.0349 2.5113 2.9597 2.4170 1.6444 1.6499
H13 4.1361 2.7165 2.1089 1.0207 4.8090 4.3571 4.6791 2.5113 3.0349 2.4170 2.9597 1.6444 1.6499
H14 4.6187 3.3955 2.1228 1.0204 5.5038 4.8215 4.8215 3.6597 3.6597 2.4070 2.4070 1.6499 1.6499
Maximum atom distance is 5.5038Å between atoms H5 and H14.
picture of n-propylamine, protonated
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 110.711 C2 C3 N4 110.512
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.846 C1 C2 H9 109.846
C2 C1 H5 110.013 C2 C1 H6 110.983
C2 C1 H7 110.983 C2 C3 H10 112.191
C2 C3 H11 112.191 C3 C2 H8 109.264
C3 C2 H9 109.264 C3 N4 H12 110.803
C3 N4 H13 110.803 C3 N4 H14 111.990
N4 C3 H10 106.129 N4 C3 H11 106.129
H5 C1 H6 108.090 H5 C1 H7 108.090
H6 C1 H7 108.585 H8 C2 H9 107.855
H10 C3 H11 109.339 H12 N4 H13 107.325
H12 N4 H14 107.867 H13 N4 H14 107.867

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