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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

BLYP/cc-pVTZ


Point group is not available
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5080 1.4021 -0.2221   -0.4590 1.4241 -0.1852
H2 -0.2755 1.9441 0.1479   0.3438 1.9290 0.1957
H3 1.3521 1.8857 0.0906   -1.2850 1.9289 0.1424
N4 -2.0817 -0.1327 0.0326   2.0759 -0.2062 0.0223
H5 -2.1732 0.7624 -0.4490   2.1975 0.6970 -0.4370
H6 -2.2182 0.0433 1.0300   2.2209 -0.0603 1.0234
C7 -0.7538 -0.7247 -0.2222   0.7274 -0.7448 -0.2428
H8 -0.7549 -1.7438 0.1907   0.6937 -1.7734 0.1444
H9 -0.6374 -0.8133 -1.3111   0.6052 -0.8019 -1.3331
C10 1.7788 -0.6971 -0.0274   -1.8022 -0.6336 -0.0390
H11 1.7680 -1.7315 0.3383   -1.8268 -1.6766 0.3007
H12 1.9129 -0.7122 -1.1166   -1.9394 -0.6165 -1.1277
H13 2.6514 -0.1975 0.4144   -2.6557 -0.1150 0.4181
C14 0.4763 0.0291 0.3405   -0.4741 0.0372 0.3427
H15 0.3829 0.0329 1.4461   -0.3780 0.0099 1.4477
Atom - Atom Distances (Å)
  N1 H2 H3 N4 H5 H6 C7 H8 H9 C10 H11 H12 H13 C14 H15
N1 1.0220 1.0219 3.0211 2.7658 3.2934 2.4729 3.4149 2.7213 2.4617 3.4236 2.6914 2.7492 1.4841 2.1617
H2 1.0220 1.6296 2.7548 2.3140 2.8576 2.7365 3.7192 3.1406 3.3507 4.2098 3.6666 3.6365 2.0663 2.4024
H3 1.0219 1.6296 3.9835 3.7391 4.1260 3.3685 4.1979 3.6342 2.6205 3.6494 2.9190 2.4764 2.0679 2.4918
N4 3.0211 2.7548 3.9835 1.0206 1.0220 1.4761 2.0931 2.0868 3.9021 4.1798 4.1968 4.7490 2.5816 2.8460
H5 2.7658 2.3140 3.7391 1.0206 1.6453 2.0683 2.9499 2.3633 4.2340 4.7301 4.3950 4.9944 2.8603 3.2646
H6 3.2934 2.8576 4.1260 1.0220 1.6453 2.0742 2.4575 2.9519 4.2003 4.4180 4.7164 4.9143 2.7813 2.6342
C7 2.4729 2.7365 3.3685 1.4761 2.0683 2.0742 1.0995 1.0987 2.5403 2.7726 2.8127 3.5041 1.5485 2.1562
H8 3.4149 3.7192 4.1979 2.0931 2.9499 2.4575 1.0995 1.7705 2.7500 2.5272 3.1448 3.7475 2.1637 2.4550
H9 2.7213 3.1406 3.6342 2.0868 2.3633 2.9519 1.0987 1.7705 2.7385 3.0577 2.5596 3.7646 2.1628 3.0592
C10 2.4617 3.3507 2.6205 3.9021 4.2340 4.2003 2.5403 2.7500 2.7385 1.0972 1.0975 1.0983 1.5361 2.1570
H11 3.4236 4.2098 3.6494 4.1798 4.7301 4.4180 2.7726 2.5272 3.0577 1.0972 1.7823 1.7719 2.1837 2.5018
H12 2.6914 3.6666 2.9190 4.1968 4.3950 4.7164 2.8127 3.1448 2.5596 1.0975 1.7823 1.7760 2.1763 3.0762
H13 2.7492 3.6365 2.4764 4.7490 4.9944 4.9143 3.5041 3.7475 3.7646 1.0983 1.7719 1.7760 2.1882 2.5027
C14 1.4841 2.0663 2.0679 2.5816 2.8603 2.7813 1.5485 2.1637 2.1628 1.5361 2.1837 2.1763 2.1882 1.1095
H15 2.1617 2.4024 2.4918 2.8460 3.2646 2.6342 2.1562 2.4550 3.0592 2.1570 2.5018 3.0762 2.5027 1.1095
Maximum atom distance is 4.9944Å 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 109.241 N1 C14 C10 109.178
N4 C7 C14 117.171 C7 C14 C10 110.878
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C14 H15 112.113 H2 N1 H3 105.750
H2 N1 C14 109.697 H3 N1 C14 109.839
N4 C7 H8 107.821 N4 C7 H9 107.383
H5 N4 H6 107.316 H5 N4 C7 110.549
H6 N4 C7 110.955 C7 C14 H15 107.272
H8 C7 H9 107.305 H8 C7 C14 108.391
H9 C7 C14 108.376 C10 C14 H15 108.157
H11 C10 H12 108.607 H11 C10 H13 107.617
H11 C10 C14 110.951 H12 C10 H13 107.964
H12 C10 C14 110.349 H13 C10 C14 111.239

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