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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

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3720 0.2228 0.0000   0.1209 -0.3518 0.2228
H2 1.5059 0.8173 0.8803   0.3429 1.7102 0.8173
H3 1.5059 0.8173 -0.8803   -1.3220 1.1379 0.8173
N4 1.8986 -1.0177 0.0000   -0.6172 1.7954 -1.0177
H5 1.6717 -1.5756 0.8161   0.2283 1.8462 -1.5756
H6 1.6717 -1.5756 -0.8161   -1.3153 1.3156 -1.5756
N7 -0.9007 1.5927 0.0000   0.2928 -0.8518 1.5927
H8 -0.5629 2.1004 -0.8139   -0.5867 -0.7969 2.1004
H9 -0.5629 2.1004 0.8139   0.9526 -0.2677 2.1004
C10 1.1763 0.2438 0.0000   -0.3824 1.1124 0.2438
C11 -0.9007 -0.4704 -1.2531   -0.8922 -1.2592 -0.4704
C12 -0.9007 -0.4704 1.2531   1.4779 -0.4444 -0.4704
H13 -0.5420 0.0344 -2.1613   -1.8677 -1.2152 0.0344
H14 -0.5420 0.0344 2.1613   2.2201 0.1901 0.0344
H15 -0.5778 -1.5180 1.2981   1.4155 -0.1244 -1.5180
H16 -0.5778 -1.5180 -1.2981   -1.0398 -0.9684 -1.5180
H17 -1.9963 -0.4488 -1.2640   -0.5463 -2.2988 -0.4488
H18 -1.9963 -0.4488 1.2640   1.8443 -1.4769 -0.4488
Atom - Atom Distances (Å)
  C1 H2 H3 N4 H5 H6 N7 H8 H9 C10 C11 C12 H13 H14 H15 H16 H17 H18
C1 2.1574 2.1574 2.5873 2.8420 2.8420 1.4684 2.0552 2.0552 1.5484 1.5266 1.5266 2.1761 2.1761 2.1813 2.1813 2.1650 2.1650
H2 2.1574 1.7605 2.0727 2.3995 2.9379 2.6773 2.9658 2.4352 1.1011 3.4642 2.7548 3.7493 2.5392 3.1575 3.8132 4.2972 3.7437
H3 2.1574 1.7605 2.0727 2.9379 2.3995 2.6773 2.4352 2.9658 1.1011 2.7548 3.4642 2.5392 3.7493 3.8132 3.1575 3.7437 4.2972
N4 2.5873 2.0727 2.0727 1.0143 1.0143 3.8275 4.0550 4.0550 1.4536 3.1154 3.1154 3.4255 3.4255 2.8404 2.8404 4.1341 4.1341
H5 2.8420 2.3995 2.9379 1.0143 1.6322 4.1619 4.6003 4.3019 2.0546 3.4814 2.8336 4.0444 3.0499 2.3013 3.0877 4.3647 3.8632
H6 2.8420 2.9379 2.3995 1.0143 1.6322 4.1619 4.3019 4.6003 2.0546 2.8336 3.4814 3.0499 4.0444 3.0877 2.3013 3.8632 4.3647
N7 1.4684 2.6773 2.6773 3.8275 4.1619 4.1619 1.0170 1.0170 2.4766 2.4139 2.4139 2.6885 2.6885 3.3861 3.3861 2.6393 2.6393
H8 2.0552 2.9658 2.4352 4.0550 4.6003 4.3019 1.0170 1.6277 2.6710 2.6298 3.3159 2.4666 3.6222 4.1897 3.6507 2.9590 3.5875
H9 2.0552 2.4352 2.9658 4.0550 4.3019 4.6003 1.0170 1.6277 2.6710 3.3159 2.6298 3.6222 2.4666 3.6507 4.1897 3.5875 2.9590
C10 1.5484 1.1011 1.1011 1.4536 2.0546 2.0546 2.4766 2.6710 2.6710 2.5287 2.5287 2.7690 2.7690 2.8046 2.8046 3.4846 3.4846
C11 1.5266 3.4642 2.7548 3.1154 3.4814 2.8336 2.4139 2.6298 3.3159 2.5287 2.5062 1.0992 3.4701 2.7768 1.0972 1.0959 2.7453
C12 1.5266 2.7548 3.4642 3.1154 2.8336 3.4814 2.4139 3.3159 2.6298 2.5287 2.5062 3.4701 1.0992 1.0972 2.7768 2.7453 1.0959
H13 2.1761 3.7493 2.5392 3.4255 4.0444 3.0499 2.6885 2.4666 3.6222 2.7690 1.0992 3.4701 4.3225 3.7919 1.7766 1.7758 3.7525
H14 2.1761 2.5392 3.7493 3.4255 3.0499 4.0444 2.6885 3.6222 2.4666 2.7690 3.4701 1.0992 4.3225 1.7766 3.7919 3.7525 1.7758
H15 2.1813 3.1575 3.8132 2.8404 2.3013 3.0877 3.3861 4.1897 3.6507 2.8046 2.7768 1.0972 3.7919 1.7766 2.5963 3.1177 1.7766
H16 2.1813 3.8132 3.1575 2.8404 3.0877 2.3013 3.3861 3.6507 4.1897 2.8046 1.0972 2.7768 1.7766 3.7919 2.5963 1.7766 3.1177
H17 2.1650 4.2972 3.7437 4.1341 4.3647 3.8632 2.6393 2.9590 3.5875 3.4846 1.0959 2.7453 1.7758 3.7525 3.1177 1.7766 2.5280
H18 2.1650 3.7437 4.2972 4.1341 3.8632 4.3647 2.6393 3.5875 2.9590 3.4846 2.7453 1.0959 3.7525 1.7758 1.7766 3.1177 2.5280
Maximum atom distance is 4.6003Å 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 119.018 N7 C1 C10 110.329
N7 C1 C11 107.394 N7 C1 C12 107.394
C10 C1 C11 110.638 C10 C1 C12 110.638
C11 C1 C12 110.345
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N7 H8 110.248 C1 N7 H9 110.248
C1 C10 H2 107.838 C1 C10 H3 107.838
C1 C11 H13 110.895 C1 C11 H16 111.429
C1 C11 H17 110.210 C1 C12 H14 110.895
C1 C12 H15 111.429 C1 C12 H18 110.210
H2 C10 H3 106.155 H2 C10 N4 107.656
H3 C10 N4 107.656 H5 N4 H6 107.147
H5 N4 C10 111.482 H6 N4 C10 111.482
H8 N7 H9 106.317 H13 C11 H16 107.972
H13 C11 H17 107.998 H14 C12 H15 107.972
H14 C12 H18 107.998 H15 C12 H18 108.218
H16 C11 H17 108.218

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