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Geometry for C3H10N2 (1,2-Diaminopropane) 1A C1

1910171554
InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3 INChIKey=AOHJOMMDDJHIJH-UHFFFAOYSA-N

HF/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.6122 1.3894 -0.2191   -0.5663 1.4133 -0.1869
H2 -0.1562 1.9688 0.0589   0.2216 1.9608 0.1009
H3 1.4287 1.8239 0.1716   -1.3670 1.8661 0.2159
N4 -2.0968 -0.0972 0.0372   2.0925 -0.1674 0.0279
H5 -2.1756 0.8243 -0.3464   2.2008 0.7591 -0.3360
H6 -2.2378 -0.0210 1.0290   2.2387 -0.1174 1.0205
C7 -0.7763 -0.6771 -0.2410   0.7527 -0.6970 -0.2582
H8 -0.7897 -1.6852 0.1590   0.7338 -1.7135 0.1198
H9 -0.6676 -0.7477 -1.3173   0.6389 -0.7406 -1.3354
C10 1.7274 -0.7577 -0.0169   -1.7516 -0.6996 -0.0274
H11 1.6627 -1.7656 0.3805   -1.7193 -1.7175 0.3479
H12 1.8449 -0.8141 -1.0935   -1.8739 -0.7286 -1.1044
H13 2.6115 -0.2841 0.3984   -2.6184 -0.2060 0.4011
C14 0.4655 0.0334 0.3278   -0.4633 0.0417 0.3300
H15 0.3717 0.0639 1.4140   -0.3655 0.0454 1.4164
Atom - Atom Distances (Å)
  N1 H2 H3 N4 H5 H6 C7 H8 H9 C10 H11 H12 H13 C14 H15
N1 1.0017 1.0041 3.1006 2.8473 3.4160 2.4897 3.4001 2.7223 2.4279 3.3789 2.6720 2.6793 1.4694 2.1171
H2 1.0017 1.5955 2.8346 2.3563 3.0387 2.7341 3.7099 3.0879 3.3148 4.1663 3.6162 3.5848 2.0505 2.3967
H3 1.0041 1.5955 4.0172 3.7761 4.1931 3.3597 4.1516 3.6366 2.6057 3.6032 2.9551 2.4277 2.0391 2.3997
N4 3.1006 2.8346 4.0172 1.0013 1.0046 1.4688 2.0604 2.0737 3.8812 4.1274 4.1629 4.7258 2.5821 2.8311
H5 2.8473 2.3563 3.7761 1.0013 1.6155 2.0551 2.9110 2.3849 4.2243 4.6871 4.4054 4.9698 2.8382 3.1885
H6 3.4160 3.0387 4.1931 1.0046 1.6155 2.0444 2.3714 2.9152 4.1665 4.3219 4.6693 4.8972 2.7934 2.6392
C7 2.4897 2.7341 3.3597 1.4688 2.0551 2.0444 1.0846 1.0841 2.5150 2.7422 2.7597 3.4699 1.5396 2.1461
H8 3.4001 3.7099 4.1516 2.0604 2.9110 2.3714 1.0846 1.7530 2.6883 2.4637 3.0444 3.6862 2.1349 2.4460
H9 2.7223 3.0879 3.6366 2.0737 2.3849 2.9152 1.0841 1.7530 2.7253 3.0576 2.5234 3.7297 2.1448 3.0330
C10 2.4279 3.3148 2.6057 3.8812 4.2243 4.1665 2.5150 2.6883 2.7253 1.0854 1.0844 1.0855 1.5287 2.1355
H11 3.3789 4.1663 3.6032 4.1274 4.6871 4.3219 2.7422 2.4637 3.0576 1.0854 1.7638 1.7594 2.1616 2.4662
H12 2.6720 3.6162 2.9551 4.1629 4.4054 4.6693 2.7597 3.0444 2.5234 1.0844 1.7638 1.7590 2.1543 3.0379
H13 2.6793 3.5848 2.4277 4.7258 4.9698 4.8972 3.4699 3.6862 3.7297 1.0855 1.7594 1.7590 2.1704 2.4838
C14 1.4694 2.0505 2.0391 2.5821 2.8382 2.7934 1.5396 2.1349 2.1448 1.5287 2.1616 2.1543 2.1704 1.0907
H15 2.1171 2.3967 2.3997 2.8311 3.1885 2.6392 2.1461 2.4460 3.0330 2.1355 2.4662 3.0379 2.4838 1.0907
Maximum atom distance is 4.9698Å between atoms H5 and H13.
picture of 1,2-Diaminopropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C14 C7 111.645 N1 C14 C10 108.136
N4 C7 C14 118.229 C7 C14 C10 110.101
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C14 H15 110.699 H2 N1 H3 105.392
H2 N1 C14 110.730 H3 N1 C14 109.615
N4 C7 H8 106.618 N4 C7 H9 107.689
H5 N4 H6 107.297 H5 N4 C7 111.196
H6 N4 C7 110.068 C7 C14 H15 108.144
H8 C7 H9 107.865 H8 C7 C14 107.617
H9 C7 C14 108.422 C10 C14 H15 108.059
H11 C10 H12 108.767 H11 C10 H13 108.281
H11 C10 C14 110.415 H12 C10 H13 108.312
H12 C10 C14 109.888 H13 C10 C14 111.111

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