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

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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5515 -1.2501 0.0000   -1.9875 -0.1405 0.0000
C2 0.0886 -0.7942 0.0000   -0.6055 0.5214 0.0000
C3 0.0000 0.7246 0.0000   0.4933 -0.5308 0.0000
N4 -1.4578 1.1779 0.0000   1.8697 0.1296 0.0000
H5 1.5990 -2.3399 0.0000   -2.7642 0.6255 0.0000
H6 2.0798 -0.8915 0.8868   -2.1303 -0.7628 0.8868
H7 2.0798 -0.8915 -0.8868   -2.1303 -0.7628 -0.8868
H8 -0.4229 -1.1931 0.8836   -0.5024 1.1618 0.8836
H9 -0.4229 -1.1931 -0.8836   -0.5024 1.1618 -0.8836
H10 0.4524 1.1676 0.8883   0.4635 -1.1632 0.8883
H11 0.4524 1.1676 -0.8883   0.4635 -1.1632 -0.8883
H12 -1.9533 0.8230 -0.8260   1.9911 0.7269 -0.8260
H13 -1.9533 0.8230 0.8260   1.9911 0.7269 0.8260
H14 -1.5464 2.2007 0.0000   2.6309 -0.5593 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5323 2.5113 3.8667 1.0908 1.0928 1.0928 2.1638 2.1638 2.8004 2.8004 4.1550 4.1550 4.6373
C2 1.5323 1.5213 2.5061 2.1611 2.1819 2.1819 1.0961 1.0961 2.1840 2.1840 2.7326 2.7326 3.4121
C3 2.5113 1.5213 1.5267 3.4566 2.7791 2.7791 2.1534 2.1534 1.0908 1.0908 2.1231 2.1231 2.1378
N4 3.8667 2.5061 1.5267 4.6604 4.1933 4.1933 2.7337 2.7337 2.1066 2.1066 1.0265 1.0265 1.0266
H5 1.0908 2.1611 3.4566 4.6604 1.7651 1.7651 2.4867 2.4867 3.7956 3.7956 4.8275 4.8275 5.5236
H6 1.0928 2.1819 2.7791 4.1933 1.7651 1.7736 2.5207 3.0803 2.6246 3.1684 4.7052 4.3828 4.8474
H7 1.0928 2.1819 2.7791 4.1933 1.7651 1.7736 3.0803 2.5207 3.1684 2.6246 4.3828 4.7052 4.8474
H8 2.1638 1.0961 2.1534 2.7337 2.4867 2.5207 3.0803 1.7672 2.5177 3.0786 3.0544 2.5318 3.6825
H9 2.1638 1.0961 2.1534 2.7337 2.4867 3.0803 2.5207 1.7672 3.0786 2.5177 2.5318 3.0544 3.6825
H10 2.8004 2.1840 1.0908 2.1066 3.7956 2.6246 3.1684 2.5177 3.0786 1.7765 2.9740 2.4310 2.4189
H11 2.8004 2.1840 1.0908 2.1066 3.7956 3.1684 2.6246 3.0786 2.5177 1.7765 2.4310 2.9740 2.4189
H12 4.1550 2.7326 2.1231 1.0265 4.8275 4.7052 4.3828 3.0544 2.5318 2.9740 2.4310 1.6519 1.6570
H13 4.1550 2.7326 2.1231 1.0265 4.8275 4.3828 4.7052 2.5318 3.0544 2.4310 2.9740 1.6519 1.6570
H14 4.6373 3.4121 2.1378 1.0266 5.5236 4.8474 4.8474 3.6825 3.6825 2.4189 2.4189 1.6570 1.6570
Maximum atom distance is 5.5236Å 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 110.651 C2 C3 N4 110.612
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.706 C1 C2 H9 109.706
C2 C1 H5 109.808 C2 C1 H6 111.338
C2 C1 H7 111.338 C2 C3 H10 112.412
C2 C3 H11 112.412 C3 C2 H8 109.641
C3 C2 H9 109.641 C3 N4 H12 110.994
C3 N4 H13 110.994 C3 N4 H14 112.223
N4 C3 H10 105.986 N4 C3 H11 105.986
H5 C1 H6 107.869 H5 C1 H7 107.869
H6 C1 H7 108.490 H8 C2 H9 107.435
H10 C3 H11 109.039 H12 N4 H13 107.151
H12 N4 H14 107.627 H13 N4 H14 107.627

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