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Geometry for C6H12N2 (Triethylenediamine) 1A1 D3

1910171554
InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 INChIKey=IMNIMPAHZVJRPE-UHFFFAOYSA-N

B2PLYP=FULL/cc-pVTZ


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2820   1.2820 0.0000 0.0000
N2 0.0000 0.0000 -1.2820   -1.2820 0.0000 0.0000
C3 -0.0005 1.3772 0.7781   0.7781 1.2463 0.5859
C4 1.1930 -0.6882 0.7781   0.7781 -1.1306 0.7864
C5 -1.1924 -0.6890 0.7781   0.7781 -0.1157 -1.3723
C6 0.0005 1.3772 -0.7781   -0.7781 1.2459 0.5869
C7 -1.1930 -0.6882 -0.7781   -0.7781 -0.1147 -1.3724
C8 1.1924 -0.6890 -0.7781   -0.7781 -1.1312 0.7855
H9 0.8779 1.8840 1.1760   1.1760 1.3308 1.5965
H10 -0.8804 1.8825 1.1748   1.1748 2.0782 0.0050
H11 1.1926 -1.7023 1.1760   1.1760 -2.0481 0.3543
H12 2.0705 -0.1788 1.1748   1.1748 -1.0434 1.7973
H13 -2.0705 -0.1817 1.1760   1.1760 0.7172 -1.9508
H14 -1.1901 -1.7037 1.1748   1.1748 -1.0348 -1.8022
H15 -0.8779 1.8840 -1.1760   -1.1760 2.0785 0.0078
H16 0.8804 1.8825 -1.1748   -1.1748 1.3284 1.5981
H17 -1.1926 -1.7023 -1.1760   -1.1760 -1.0324 -1.8039
H18 -2.0705 -0.1788 -1.1748   -1.1748 0.7198 -1.9495
H19 2.0705 -0.1817 -1.1760   -1.1760 -1.0460 1.7961
H20 1.1901 -1.7037 -1.1748   -1.1748 -2.0483 0.3514
Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
N1 2.5639 1.4665 1.4665 1.4665 2.4780 2.4780 2.4780 2.0812 2.0809 2.0812 2.0809 2.0812 2.0809 3.2190 3.2178 3.2190 3.2178 3.2190 3.2178
N2 2.5639 2.4780 2.4780 2.4780 1.4665 1.4665 1.4665 3.2190 3.2178 3.2190 3.2178 3.2190 3.2178 2.0812 2.0809 2.0812 2.0809 2.0812 2.0809
C3 1.4665 2.4780 2.3854 2.3854 1.5563 2.8477 2.8486 1.0894 1.0894 3.3264 2.6206 2.6217 3.3263 2.2012 2.2012 3.8371 3.2434 3.2462 3.8371
C4 1.4665 2.4780 2.3854 2.3854 2.8477 2.8486 1.5563 2.6217 3.3263 1.0894 1.0894 3.3264 2.6206 3.8371 3.2434 3.2462 3.8371 2.2012 2.2012
C5 1.4665 2.4780 2.3854 2.3854 2.8486 1.5563 2.8477 3.3264 2.6206 2.6217 3.3263 1.0894 1.0894 3.2462 3.8371 2.2012 2.2012 3.8371 3.2434
C6 2.4780 1.4665 1.5563 2.8477 2.8486 2.3854 2.3854 2.2012 2.2012 3.8371 3.2434 3.2462 3.8371 1.0894 1.0894 3.3264 2.6206 2.6217 3.3263
C7 2.4780 1.4665 2.8477 2.8486 1.5563 2.3854 2.3854 3.8371 3.2434 3.2462 3.8371 2.2012 2.2012 2.6217 3.3263 1.0894 1.0894 3.3264 2.6206
C8 2.4780 1.4665 2.8486 1.5563 2.8477 2.3854 2.3854 3.2462 3.8371 2.2012 2.2012 3.8371 3.2434 3.3264 2.6206 2.6217 3.3263 1.0894 1.0894
H9 2.0812 3.2190 1.0894 2.6217 3.3264 2.2012 3.8371 3.2462 1.7583 3.6000 2.3827 3.6000 4.1410 2.9351 2.3508 4.7624 4.2981 3.3498 4.3006
H10 2.0809 3.2178 1.0894 3.3263 2.6206 2.2012 3.2434 3.8371 1.7583 4.1410 3.5995 2.3827 3.5995 2.3508 2.9361 4.2981 3.3444 4.3006 4.7610
H11 2.0812 3.2190 3.3264 1.0894 2.6217 3.8371 3.2462 2.2012 3.6000 4.1410 1.7583 3.6000 2.3827 4.7624 4.2981 3.3498 4.3006 2.9351 2.3508
H12 2.0809 3.2178 2.6206 1.0894 3.3263 3.2434 3.8371 2.2012 2.3827 3.5995 1.7583 4.1410 3.5995 4.2981 3.3444 4.3006 4.7610 2.3508 2.9361
H13 2.0812 3.2190 2.6217 3.3264 1.0894 3.2462 2.2012 3.8371 3.6000 2.3827 3.6000 4.1410 1.7583 3.3498 4.3006 2.9351 2.3508 4.7624 4.2981
H14 2.0809 3.2178 3.3263 2.6206 1.0894 3.8371 2.2012 3.2434 4.1410 3.5995 2.3827 3.5995 1.7583 4.3006 4.7610 2.3508 2.9361 4.2981 3.3444
H15 3.2190 2.0812 2.2012 3.8371 3.2462 1.0894 2.6217 3.3264 2.9351 2.3508 4.7624 4.2981 3.3498 4.3006 1.7583 3.6000 2.3827 3.6000 4.1410
H16 3.2178 2.0809 2.2012 3.2434 3.8371 1.0894 3.3263 2.6206 2.3508 2.9361 4.2981 3.3444 4.3006 4.7610 1.7583 4.1410 3.5995 2.3827 3.5995
H17 3.2190 2.0812 3.8371 3.2462 2.2012 3.3264 1.0894 2.6217 4.7624 4.2981 3.3498 4.3006 2.9351 2.3508 3.6000 4.1410 1.7583 3.6000 2.3827
H18 3.2178 2.0809 3.2434 3.8371 2.2012 2.6206 1.0894 3.3263 4.2981 3.3444 4.3006 4.7610 2.3508 2.9361 2.3827 3.5995 1.7583 4.1410 3.5995
H19 3.2190 2.0812 3.2462 2.2012 3.8371 2.6217 3.3264 1.0894 3.3498 4.3006 2.9351 2.3508 4.7624 4.2981 3.6000 2.3827 3.6000 4.1410 1.7583
H20 3.2178 2.0809 3.8371 2.2012 3.2434 3.3263 2.6206 1.0894 4.3006 4.7610 2.3508 2.9361 4.2981 3.3444 4.1410 3.5995 2.3827 3.5995 1.7583
Maximum atom distance is 4.7624Å between atoms H9 and H17.
picture of Triethylenediamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C6 110.094 N1 C4 C8 110.094
N1 C5 C7 110.094 N2 C6 C3 110.094
N2 C7 C5 110.094 N2 C8 C4 110.094
C3 N1 C4 108.842 C3 N1 C5 108.842
C4 N1 C5 108.842 C6 N2 C7 108.842
C6 N2 C8 108.842 C7 N2 C8 108.842
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H9 108.126 N1 C3 H10 108.107
N1 C4 H11 108.126 N1 C4 H12 108.107
N1 C5 H13 108.126 N1 C5 H14 108.107
N2 C6 H15 108.126 N2 C6 H16 108.107
N2 C7 H17 108.126 N2 C7 H18 108.107
N2 C8 H19 108.126 N2 C8 H20 108.107
C3 C6 H15 111.389 C3 C6 H16 111.383
C4 C8 H19 111.389 C4 C8 H20 111.383
C5 C6 H15 101.495 C5 C6 H16 150.876
C6 C3 H9 111.389 C6 C3 H10 111.383
C7 C5 H13 111.389 C7 C5 H14 111.383
C8 C4 H11 111.389 C8 C4 H12 111.383
H9 C3 H10 107.610 H11 C4 H12 107.610
H13 C5 H14 107.610 H15 C6 H16 107.610
H17 C7 H18 107.610 H19 C8 H20 107.610

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