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Geometry for (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

MP2/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4328 0.0000   0.0000 0.0000 0.4328
H2 1.4861 -0.8676 0.8871   -0.8482 -1.5087 -0.8676
H3 1.4861 -0.8676 -0.8871   -1.7305 0.0307 -0.8676
N4 0.0957 -2.1730 0.0000   -0.0830 -0.0476 -2.1730
H5 -0.4807 -2.2784 0.8369   0.8332 -0.4871 -2.2784
H6 -0.4807 -2.2784 -0.8369   0.0009 0.9652 -2.2784
N7 0.8973 1.6338 0.0000   -0.7785 -0.4462 1.6338
H8 1.4966 1.6273 -0.8344   -1.7133 -0.0202 1.6273
H9 1.4966 1.6273 0.8344   -0.8835 -1.4681 1.6273
C10 0.8379 -0.8815 0.0000   -0.7270 -0.4167 -0.8815
C11 -0.8737 0.5196 -1.2661   0.1285 1.5329 0.5196
C12 -0.8737 0.5196 1.2661   1.3876 -0.6640 0.5196
H13 -0.2425 0.4859 -2.1639   -0.8656 1.9980 0.4859
H14 -0.2425 0.4859 2.1639   1.2865 -1.7568 0.4859
H15 -1.5811 -0.3156 1.3031   2.0197 -0.3443 -0.3156
H16 -1.5811 -0.3156 -1.3031   0.7238 1.9168 -0.3156
H17 -1.4251 1.4641 -1.2590   0.6103 1.8010 1.4641
H18 -1.4251 1.4641 1.2590   1.8625 -0.3837 1.4641
Atom - Atom Distances (Å)
  C1 H2 H3 N4 H5 H6 N7 H8 H9 C10 C11 C12 H13 H14 H15 H16 H17 H18
C1 2.1649 2.1649 2.6075 2.8779 2.8779 1.4991 2.0887 2.0887 1.5587 1.5407 1.5407 2.1781 2.1781 2.1813 2.1813 2.1632 2.1632
H2 2.1649 1.7743 2.1034 2.4210 2.9717 2.7186 3.0312 2.4955 1.0988 3.4827 2.7635 3.7589 2.5398 3.1441 3.8092 4.3032 3.7483
H3 2.1649 1.7743 2.1034 2.9717 2.4210 2.7186 2.4955 3.0312 1.0988 2.7635 3.4827 2.5398 3.7589 3.8092 3.1441 3.7483 4.3032
N4 2.6075 2.1034 2.1034 1.0217 1.0217 3.8902 4.1353 4.1353 1.4896 3.1293 3.1293 3.4448 3.4448 2.8213 2.8213 4.1383 4.1383
H5 2.8779 2.4210 2.9717 1.0217 1.6739 4.2314 4.6859 4.3777 2.0954 3.5222 2.8579 4.0870 3.0756 2.2980 3.1053 4.3922 3.8828
H6 2.8779 2.9717 2.4210 1.0217 1.6739 4.2314 4.3777 4.6859 2.0954 2.8579 3.5222 3.0756 4.0870 3.1053 2.2980 3.8828 4.3922
N7 1.4991 2.7186 2.7186 3.8902 4.2314 4.2314 1.0273 1.0273 2.5160 2.4456 2.4456 2.7017 2.7017 3.4118 3.4118 2.6471 2.6471
H8 2.0887 3.0312 2.4955 4.1353 4.6859 4.3777 1.0273 1.6688 2.7247 2.6517 3.3552 2.4688 3.6493 4.2209 3.6697 2.9568 3.5979
H9 2.0887 2.4955 3.0312 4.1353 4.3777 4.6859 1.0273 1.6688 2.7247 3.3552 2.6517 3.6493 2.4688 3.6697 4.2209 3.5979 2.9568
C10 1.5587 1.0988 1.0988 1.4896 2.0954 2.0954 2.5160 2.7247 2.7247 2.5487 2.5487 2.7785 2.7785 2.8054 2.8054 3.4940 3.4940
C11 1.5407 3.4827 2.7635 3.1293 3.5222 2.8579 2.4456 2.6517 3.3552 2.5487 2.5321 1.0981 3.4877 2.7925 1.0951 1.0936 2.7517
C12 1.5407 2.7635 3.4827 3.1293 2.8579 3.5222 2.4456 3.3552 2.6517 2.5487 2.5321 3.4877 1.0981 1.0951 2.7925 2.7517 1.0936
H13 2.1781 3.7589 2.5398 3.4448 4.0870 3.0756 2.7017 2.4688 3.6493 2.7785 1.0981 3.4877 4.3279 3.8019 1.7820 1.7816 3.7512
H14 2.1781 2.5398 3.7589 3.4448 3.0756 4.0870 2.7017 3.6493 2.4688 2.7785 3.4877 1.0981 4.3279 1.7820 3.8019 3.7512 1.7816
H15 2.1813 3.1441 3.8092 2.8213 2.2980 3.1053 3.4118 4.2209 3.6697 2.8054 2.7925 1.0951 3.8019 1.7820 2.6061 3.1234 1.7870
H16 2.1813 3.8092 3.1441 2.8213 3.1053 2.2980 3.4118 3.6697 4.2209 2.8054 1.0951 2.7925 1.7820 3.8019 2.6061 1.7870 3.1234
H17 2.1632 4.3032 3.7483 4.1383 4.3922 3.8828 2.6471 2.9568 3.5979 3.4940 1.0936 2.7517 1.7816 3.7512 3.1234 1.7870 2.5181
H18 2.1632 3.7483 4.3032 4.1383 3.8828 4.3922 2.6471 3.5979 2.9568 3.4940 2.7517 1.0936 3.7512 1.7816 1.7870 3.1234 2.5181
Maximum atom distance is 4.6859Å 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 117.594 N7 C1 C10 110.717
N7 C1 C11 107.116 N7 C1 C12 107.116
C10 C1 C11 110.631 C10 C1 C12 110.631
C11 C1 C12 110.516
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N7 H8 110.124 C1 N7 H9 110.124
C1 C10 H2 107.846 C1 C10 H3 107.846
C1 C11 H13 110.134 C1 C11 H16 110.556
C1 C11 H17 109.222 C1 C12 H14 110.134
C1 C12 H15 110.556 C1 C12 H18 109.222
H2 C10 H3 107.681 H2 C10 N4 107.753
H3 C10 N4 107.753 H5 N4 H6 110.004
H5 N4 C10 111.754 H6 N4 C10 111.754
H8 N7 H9 108.623 H13 C11 H16 108.682
H13 C11 H17 108.754 H14 C12 H15 108.682
H14 C12 H18 108.754 H15 C12 H18 109.463
H16 C11 H17 109.463

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