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Geometry for C4H12N2 (2-Methyl-1,2-propanediamine) 1A' C1

1910171554
InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3 INChIKey=OPCJOXGBLDJWRM-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3770 0.2279 0.0000   0.3278 0.1862 0.2279
H2 1.5192 0.8139 0.8865   -0.8833 -1.5211 0.8139
H3 1.5192 0.8139 -0.8865   -1.7588 0.0208 0.8139
N4 1.9212 -1.0314 0.0000   -1.6707 -0.9487 -1.0314
H5 1.6515 -1.5880 0.8199   -1.0313 -1.5285 -1.5880
H6 1.6515 -1.5880 -0.8199   -1.8410 -0.1025 -1.5880
N7 -0.9106 1.6089 0.0000   0.7919 0.4496 1.6089
H8 -0.5269 2.1055 -0.8173   0.0546 0.9708 2.1055
H9 -0.5269 2.1055 0.8173   0.8617 -0.4506 2.1055
C10 1.1859 0.2371 0.0000   -1.0313 -0.5856 0.2371
C11 -0.9106 -0.4691 -1.2612   0.1691 1.5464 -0.4691
C12 -0.9106 -0.4691 1.2612   1.4146 -0.6471 -0.4691
H13 -0.5523 0.0403 -2.1754   -0.5940 2.1644 0.0403
H14 -0.5523 0.0403 2.1754   1.5544 -1.6190 0.0403
H15 -0.5792 -1.5212 1.3094   1.1502 -0.8526 -1.5212
H16 -0.5792 -1.5212 -1.3094   -0.1428 1.4246 -1.5212
H17 -2.0126 -0.4517 -1.2720   1.1221 2.0999 -0.4517
H18 -2.0126 -0.4517 1.2720   2.3782 -0.1123 -0.4517
Atom - Atom Distances (Å)
  C1 H2 H3 N4 H5 H6 N7 H8 H9 C10 C11 C12 H13 H14 H15 H16 H17 H18
C1 2.1737 2.1737 2.6206 2.8433 2.8433 1.4805 2.0533 2.0533 1.5630 1.5366 1.5366 2.1905 2.1905 2.1942 2.1942 2.1806 2.1806
H2 2.1737 1.7731 2.0863 2.4064 2.9493 2.7059 2.9593 2.4206 1.1089 3.4875 2.7732 3.7769 2.5594 3.1678 3.8312 4.3284 3.7715
H3 2.1737 1.7731 2.0863 2.9493 2.4064 2.7059 2.4206 2.9593 1.1089 2.7732 3.4875 2.5594 3.7769 3.8312 3.1678 3.7715 4.3284
N4 2.6206 2.0863 2.0863 1.0270 1.0270 3.8718 4.0622 4.0622 1.4662 3.1506 3.1506 3.4640 3.4640 2.8647 2.8647 4.1748 4.1748
H5 2.8433 2.4064 2.9493 1.0270 1.6398 4.1781 4.5899 4.2880 2.0542 3.4853 2.8304 4.0595 3.0570 2.2848 3.0846 4.3696 3.8629
H6 2.8433 2.9493 2.4064 1.0270 1.6398 4.1781 4.2880 4.5899 2.0542 2.8304 3.4853 3.0570 4.0595 3.0846 2.2848 3.8629 4.3696
N7 1.4805 2.7059 2.7059 3.8718 4.1781 4.1781 1.0305 1.0305 2.5055 2.4308 2.4308 2.7058 2.7058 3.4091 3.4091 2.6605 2.6605
H8 2.0533 2.9593 2.4206 4.0622 4.5899 4.2880 1.0305 1.6346 2.6632 2.6407 3.3311 2.4719 3.6362 4.2046 3.6603 2.9922 3.6210
H9 2.0533 2.4206 2.9593 4.0622 4.2880 4.5899 1.0305 1.6346 2.6632 3.3311 2.6407 3.6362 2.4719 3.6603 4.2046 3.6210 2.9922
C10 1.5630 1.1089 1.1089 1.4662 2.0542 2.0542 2.5055 2.6632 2.6632 2.5465 2.5465 2.7915 2.7915 2.8146 2.8146 3.5104 3.5104
C11 1.5366 3.4875 2.7732 3.1506 3.4853 2.8304 2.4308 2.6407 3.3311 2.5465 2.5224 1.1062 3.4926 2.7972 1.1041 1.1022 2.7626
C12 1.5366 2.7732 3.4875 3.1506 2.8304 3.4853 2.4308 3.3311 2.6407 2.5465 2.5224 3.4926 1.1062 1.1041 2.7972 2.7626 1.1022
H13 2.1905 3.7769 2.5594 3.4640 4.0595 3.0570 2.7058 2.4719 3.6362 2.7915 1.1062 3.4926 4.3509 3.8188 1.7858 1.7863 3.7762
H14 2.1905 2.5594 3.7769 3.4640 3.0570 4.0595 2.7058 3.6362 2.4719 2.7915 3.4926 1.1062 4.3509 1.7858 3.8188 3.7762 1.7863
H15 2.1942 3.1678 3.8312 2.8647 2.2848 3.0846 3.4091 4.2046 3.6603 2.8146 2.7972 1.1041 3.8188 1.7858 2.6188 3.1404 1.7888
H16 2.1942 3.8312 3.1678 2.8647 3.0846 2.2848 3.4091 3.6603 4.2046 2.8146 1.1041 2.7972 1.7858 3.8188 2.6188 1.7888 3.1404
H17 2.1806 4.3284 3.7715 4.1748 4.3696 3.8629 2.6605 2.9922 3.6210 3.5104 1.1022 2.7626 1.7863 3.7762 3.1404 1.7888 2.5440
H18 2.1806 3.7715 4.3284 4.1748 3.8629 4.3696 2.6605 3.6210 2.9922 3.5104 2.7626 1.1022 3.7762 1.7863 1.7888 3.1404 2.5440
Maximum atom distance is 4.5899Å between atoms H5 and H8.
picture of 2-Methyl-1,2-propanediamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C10 N4 119.761 N7 C1 C10 110.788
N7 C1 C11 107.334 N7 C1 C12 107.334
C10 C1 C11 110.483 C10 C1 C12 110.483
C11 C1 C12 110.324
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N7 H8 108.380 C1 N7 H9 108.380
C1 C10 H2 107.672 C1 C10 H3 107.672
C1 C11 H13 110.913 C1 C11 H16 111.335
C1 C11 H17 110.369 C1 C12 H14 110.913
C1 C12 H15 111.335 C1 C12 H18 110.369
H2 C10 H3 106.157 H2 C10 N4 107.416
H3 C10 N4 107.416 H5 N4 H6 105.947
H5 N4 C10 109.704 H6 N4 C10 109.704
H8 N7 H9 104.958 H13 C11 H16 107.788
H13 C11 H17 107.969 H14 C12 H15 107.788
H14 C12 H18 107.969 H15 C12 H18 108.346
H16 C11 H17 108.346

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