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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

B97D3/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5076 1.3946 -0.2196   -0.4601 1.4158 -0.1865
H2 -0.2752 1.9382 0.1337   0.3419 1.9242 0.1762
H3 1.3491 1.8752 0.0868   -1.2838 1.9178 0.1335
N4 -2.0652 -0.1327 0.0376   2.0596 -0.2041 0.0276
H5 -2.1678 0.7563 -0.4421   2.1912 0.6914 -0.4325
H6 -2.1956 0.0384 1.0313   2.1984 -0.0600 1.0244
C7 -0.7482 -0.7181 -0.2275   0.7226 -0.7379 -0.2461
H8 -0.7425 -1.7383 0.1765   0.6830 -1.7662 0.1349
H9 -0.6323 -0.7969 -1.3150   0.6011 -0.7882 -1.3347
C10 1.7639 -0.6964 -0.0236   -1.7868 -0.6350 -0.0332
H11 1.7493 -1.7235 0.3550   -1.8064 -1.6703 0.3222
H12 1.8915 -0.7258 -1.1111   -1.9182 -0.6355 -1.1206
H13 2.6366 -0.1928 0.4074   -2.6406 -0.1117 0.4120
C14 0.4708 0.0311 0.3364   -0.4686 0.0396 0.3386
H15 0.3712 0.0365 1.4394   -0.3659 0.0167 1.4411
Atom - Atom Distances (Å)
  N1 H2 H3 N4 H5 H6 C7 H8 H9 C10 H11 H12 H13 C14 H15
N1 1.0165 1.0163 3.0031 2.7595 3.2729 2.4578 3.3963 2.7023 2.4472 3.4051 2.6844 2.7287 1.4730 2.1483
H2 1.0165 1.6262 2.7390 2.3044 2.8466 2.7222 3.7063 3.1156 3.3353 4.1900 3.6526 3.6188 2.0579 2.3957
H3 1.0163 1.6262 3.9613 3.7283 4.1026 3.3500 4.1761 3.6099 2.6072 3.6308 2.9145 2.4571 2.0578 2.4833
N4 3.0031 2.7390 3.9613 1.0153 1.0167 1.4654 2.0848 2.0794 3.8709 4.1451 4.1625 4.7168 2.5588 2.8160
H5 2.7595 2.3044 3.7283 1.0153 1.6392 2.0579 2.9388 2.3520 4.2123 4.7041 4.3728 4.9704 2.8450 3.2411
H6 3.2729 2.8466 4.1026 1.0167 1.6392 2.0620 2.4492 2.9405 4.1630 4.3732 4.6774 4.8779 2.7555 2.5991
C7 2.4578 2.7222 3.3500 1.4654 2.0579 2.0620 1.0973 1.0965 2.5205 2.7546 2.7836 3.4837 1.5379 2.1450
H8 3.3963 3.7063 4.1761 2.0848 2.9388 2.4492 1.0973 1.7671 2.7217 2.4983 3.1017 3.7230 2.1514 2.4464
H9 2.7023 3.1156 3.6099 2.0794 2.3520 2.9405 1.0965 1.7671 2.7239 3.0528 2.5330 3.7440 2.1516 3.0477
C10 2.4472 3.3353 2.6072 3.8709 4.2123 4.1630 2.5205 2.7217 2.7239 1.0948 1.0953 1.0959 1.5268 2.1488
H11 3.4051 4.1900 3.6308 4.1451 4.7041 4.3732 2.7546 2.4983 3.0528 1.0948 1.7790 1.7701 2.1711 2.4845
H12 2.6844 3.6526 2.9145 4.1625 4.3728 4.6774 2.7836 3.1017 2.5330 1.0953 1.7790 1.7735 2.1648 3.0655
H13 2.7287 3.6188 2.4571 4.7168 4.9704 4.8779 3.4837 3.7230 3.7440 1.0959 1.7701 1.7735 2.1785 2.5000
C14 1.4730 2.0579 2.0578 2.5588 2.8450 2.7555 1.5379 2.1514 2.1516 1.5268 2.1711 2.1648 2.1785 1.1075
H15 2.1483 2.3957 2.4833 2.8160 3.2411 2.5991 2.1450 2.4464 3.0477 2.1488 2.4845 3.0655 2.5000 1.1075
Maximum atom distance is 4.9704Å 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 109.410 N1 C14 C10 109.322
N4 C7 C14 116.837 C7 C14 C10 110.656
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C14 H15 111.941 H2 N1 H3 106.262
H2 N1 C14 110.160 H3 N1 C14 110.161
N4 C7 H8 108.024 N4 C7 H9 107.648
H5 N4 H6 107.548 H5 N4 C7 110.794
H6 N4 C7 111.059 C7 C14 H15 107.234
H8 C7 H9 107.323 H8 C7 C14 108.287
H9 C7 C14 108.356 C10 C14 H15 108.262
H11 C10 H12 108.644 H11 C10 H13 107.799
H11 C10 C14 110.745 H12 C10 H13 108.067
H12 C10 C14 110.216 H13 C10 C14 111.271

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