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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

PBEPBE/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.4794 1.3900 -0.2311   -0.4330 1.4101 -0.1990
H2 -0.3363 1.8993 0.1425   0.4006 1.8833 0.1827
H3 1.2910 1.9062 0.1399   -1.2256 1.9451 0.1862
N4 -2.0655 -0.1423 0.0254   2.0596 -0.2122 0.0147
H5 -2.1186 0.7648 -0.4611   2.1418 0.7030 -0.4521
H6 -2.1727 0.0766 1.0282   2.1771 -0.0191 1.0216
C7 -0.7450 -0.7345 -0.2080   0.7192 -0.7544 -0.2267
H8 -0.7412 -1.7590 0.2256   0.6821 -1.7874 0.1844
H9 -0.6167 -0.8472 -1.3069   0.5839 -0.8386 -1.3273
C10 1.7788 -0.6728 -0.0332   -1.8006 -0.6117 -0.0413
H11 1.7836 -1.7223 0.3251   -1.8397 -1.6680 0.2940
H12 1.9082 -0.6736 -1.1352   -1.9332 -0.5840 -1.1426
H13 2.6591 -0.1633 0.4113   -2.6619 -0.0827 0.4174
C14 0.4759 0.0331 0.3423   -0.4735 0.0415 0.3447
H15 0.3878 0.0297 1.4639   -0.3822 0.0106 1.4656
Atom - Atom Distances (Å)
  N1 H2 H3 N4 H5 H6 C7 H8 H9 C10 H11 H12 H13 C14 H15
N1 1.0317 1.0309 2.9816 2.6821 3.2163 2.4522 3.4080 2.7136 2.4459 3.4200 2.6679 2.7525 1.4731 2.1752
H2 1.0317 1.6274 2.6780 2.1972 2.7347 2.6883 3.6816 3.1181 3.3347 4.2004 3.6456 3.6468 2.0451 2.4012
H3 1.0309 1.6274 3.9339 3.6455 4.0167 3.3526 4.1918 3.6488 2.6304 3.6665 2.9432 2.4957 2.0529 2.4679
N4 2.9816 2.6780 3.9339 1.0306 1.0320 1.4659 2.0995 2.0907 3.8812 4.1716 4.1737 4.7404 2.5671 2.8491
H5 2.6821 2.1972 3.6455 1.0306 1.6415 2.0490 2.9561 2.3600 4.1761 4.6937 4.3289 4.9446 2.8129 3.2446
H6 3.2163 2.7347 4.0167 1.0320 1.6415 2.0553 2.4623 2.9542 4.1596 4.4026 4.6795 4.8770 2.7363 2.5977
C7 2.4522 2.6883 3.3526 1.4659 2.0490 2.0553 1.1125 1.1121 2.5306 2.7666 2.8113 3.5069 1.5436 2.1592
H8 3.4080 3.6816 4.1918 2.0995 2.9561 2.4623 1.1125 1.7876 2.7563 2.5270 3.1700 3.7607 2.1694 2.4509
H9 2.7136 3.1181 3.6488 2.0907 2.3600 2.9542 1.1121 1.7876 2.7187 3.0316 2.5367 3.7617 2.1653 3.0749
C10 2.4459 3.3347 2.6304 3.8812 4.1761 4.1596 2.5306 2.7563 2.7187 1.1090 1.1097 1.1100 1.5287 2.1609
H11 3.4200 4.2004 3.6665 4.1716 4.6937 4.4026 2.7666 2.5270 3.0316 1.1090 1.8021 1.7901 2.1890 2.5129
H12 2.6679 3.6456 2.9432 4.1737 4.3289 4.6795 2.8113 3.1700 2.5367 1.1097 1.8021 1.7933 2.1758 3.0922
H13 2.7525 3.6468 2.4957 4.7404 4.9446 4.8770 3.5069 3.7607 3.7617 1.1100 1.7901 1.7933 2.1931 2.5108
C14 1.4731 2.0451 2.0529 2.5671 2.8129 2.7363 1.5436 2.1694 2.1653 1.5287 2.1890 2.1758 2.1931 1.1250
H15 2.1752 2.4012 2.4679 2.8491 3.2446 2.5977 2.1592 2.4509 3.0749 2.1609 2.5129 3.0922 2.5108 1.1250
Maximum atom distance is 4.9446Å 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 108.734 N1 C14 C10 109.128
N4 C7 C14 117.056 C7 C14 C10 110.916
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C14 H15 113.017 H2 N1 H3 104.178
H2 N1 C14 108.172 H3 N1 C14 108.850
N4 C7 H8 108.248 N4 C7 H9 107.592
H5 N4 H6 105.462 H5 N4 C7 109.076
H6 N4 C7 109.510 C7 C14 H15 106.975
H8 C7 H9 106.941 H8 C7 C14 108.435
H9 C7 C14 108.143 C10 C14 H15 108.073
H11 C10 H12 108.641 H11 C10 H13 107.553
H11 C10 C14 111.184 H12 C10 H13 107.789
H12 C10 C14 110.102 H13 C10 C14 111.449

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