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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

MP2=FULL/6-31+G**


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2862   1.2862 0.0000 0.0000
N2 0.0000 0.0000 -1.2862   -1.2862 0.0000 0.0000
C3 0.0728 1.3754 0.7726   0.7726 -0.8876 1.0532
C4 1.1547 -0.7508 0.7726   0.7726 1.3559 0.2420
C5 -1.2276 -0.6246 0.7726   0.7726 -0.4683 -1.2953
C6 -0.0728 1.3754 -0.7726   -0.7726 -0.9938 0.9536
C7 -1.1547 -0.7508 -0.7726   -0.7726 -0.3289 -1.3375
C8 1.2276 -0.6246 -0.7726   -0.7726 1.3228 0.3839
H9 1.0336 1.7903 1.0832   1.0832 -0.4705 2.0130
H10 -0.7120 1.9632 1.2521   1.2521 -1.8622 0.9453
H11 1.0337 -1.7903 1.0832   1.0832 1.9786 -0.5991
H12 2.0562 -0.3650 1.2521   1.2521 1.7497 1.1401
H13 -2.0673 -0.0001 1.0832   1.0832 -1.5081 -1.4139
H14 -1.3442 -1.5983 1.2521   1.2521 0.1125 -2.0853
H15 -1.0336 1.7903 -1.0832   -1.0832 -1.9785 0.5992
H16 0.7120 1.9632 -1.2521   -1.2521 -0.8233 1.9193
H17 -1.0337 -1.7903 -1.0832   -1.0832 0.4703 -2.0131
H18 -2.0562 -0.3650 -1.2521   -1.2521 -1.2505 -1.6726
H19 2.0673 -0.0001 -1.0832   -1.0832 1.5082 1.4138
H20 1.3442 -1.5983 -1.2521   -1.2521 2.0738 -0.2466
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 2.5724 1.4700 1.4700 1.4700 2.4770 2.4770 2.4770 2.0772 2.0887 2.0772 2.0887 2.0772 2.0887 3.1445 3.2870 3.1445 3.2870 3.1445 3.2870
N2 2.5724 2.4770 2.4770 2.4770 1.4700 1.4700 1.4700 3.1445 3.2870 3.1445 3.2870 3.1445 3.2870 2.0772 2.0887 2.0772 2.0887 2.0772 2.0887
C3 1.4700 2.4770 2.3856 2.3856 1.5521 2.9009 2.7787 1.0916 1.0916 3.3228 2.6819 2.5629 3.3288 2.2001 2.2031 3.8327 3.4149 3.0518 3.8156
C4 1.4700 2.4770 2.3856 2.3856 2.9009 2.7787 1.5521 2.5629 3.3288 1.0916 1.0916 3.3228 2.6819 3.8327 3.4149 3.0518 3.8156 2.2001 2.2031
C5 1.4700 2.4770 2.3856 2.3856 2.7787 1.5521 2.9009 3.3228 2.6819 2.5629 3.3288 1.0916 1.0916 3.0518 3.8156 2.2001 2.2031 3.8327 3.4149
C6 2.4770 1.4700 1.5521 2.9009 2.7787 2.3856 2.3856 2.2001 2.2031 3.8327 3.4149 3.0518 3.8156 1.0916 1.0916 3.3228 2.6819 2.5629 3.3288
C7 2.4770 1.4700 2.9009 2.7787 1.5521 2.3856 2.3856 3.8327 3.4149 3.0518 3.8156 2.2001 2.2031 2.5629 3.3288 1.0916 1.0916 3.3228 2.6819
C8 2.4770 1.4700 2.7787 1.5521 2.9009 2.3856 2.3856 3.0518 3.8156 2.2001 2.2031 3.8327 3.4149 3.3228 2.6819 2.5629 3.3288 1.0916 1.0916
H9 2.0772 3.1445 1.0916 2.5629 3.3228 2.2001 3.8327 3.0518 1.7623 3.5806 2.3916 3.5806 4.1431 2.9944 2.3637 4.6677 4.4324 2.9946 4.1271
H10 2.0887 3.2870 1.0916 3.3288 2.6819 2.2031 3.4149 3.8156 1.7623 4.1431 3.6172 2.3916 3.6172 2.3637 2.8809 4.4324 3.6741 4.1271 4.8150
H11 2.0772 3.1445 3.3228 1.0916 2.5629 3.8327 3.0518 2.2001 3.5806 4.1431 1.7623 3.5806 2.3916 4.6677 4.4324 2.9946 4.1271 2.9944 2.3637
H12 2.0887 3.2870 2.6819 1.0916 3.3288 3.4149 3.8156 2.2031 2.3916 3.6172 1.7623 4.1431 3.6172 4.4324 3.6741 4.1271 4.8150 2.3637 2.8809
H13 2.0772 3.1445 2.5629 3.3228 1.0916 3.0518 2.2001 3.8327 3.5806 2.3916 3.5806 4.1431 1.7623 2.9946 4.1271 2.9944 2.3637 4.6677 4.4324
H14 2.0887 3.2870 3.3288 2.6819 1.0916 3.8156 2.2031 3.4149 4.1431 3.6172 2.3916 3.6172 1.7623 4.1271 4.8150 2.3637 2.8809 4.4324 3.6741
H15 3.1445 2.0772 2.2001 3.8327 3.0518 1.0916 2.5629 3.3228 2.9944 2.3637 4.6677 4.4324 2.9946 4.1271 1.7623 3.5806 2.3916 3.5806 4.1431
H16 3.2870 2.0887 2.2031 3.4149 3.8156 1.0916 3.3288 2.6819 2.3637 2.8809 4.4324 3.6741 4.1271 4.8150 1.7623 4.1431 3.6172 2.3916 3.6172
H17 3.1445 2.0772 3.8327 3.0518 2.2001 3.3228 1.0916 2.5629 4.6677 4.4324 2.9946 4.1271 2.9944 2.3637 3.5806 4.1431 1.7623 3.5806 2.3916
H18 3.2870 2.0887 3.4149 3.8156 2.2031 2.6819 1.0916 3.3288 4.4324 3.6741 4.1271 4.8150 2.3637 2.8809 2.3916 3.6172 1.7623 4.1431 3.6172
H19 3.1445 2.0772 3.0518 2.2001 3.8327 2.5629 3.3228 1.0916 2.9946 4.1271 2.9944 2.3637 4.6677 4.4324 3.5806 2.3916 3.5806 4.1431 1.7623
H20 3.2870 2.0887 3.8156 2.2031 3.4149 3.3288 2.6819 1.0916 4.1271 4.8150 2.3637 2.8809 4.4324 3.6741 4.1431 3.6172 2.3916 3.6172 1.7623
Maximum atom distance is 4.8150Å between atoms H10 and H20.
picture of Triethylenediamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C6 110.071 N1 C4 C8 110.071
N1 C5 C7 110.071 N2 C6 C3 110.071
N2 C7 C5 110.071 N2 C8 C4 110.071
C3 N1 C4 108.476 C3 N1 C5 108.476
C4 N1 C5 108.476 C6 N2 C7 108.476
C6 N2 C8 108.476 C7 N2 C8 108.476
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H9 107.448 N1 C3 H10 108.346
N1 C4 H11 107.448 N1 C4 H12 108.346
N1 C5 H13 107.448 N1 C5 H14 108.346
N2 C6 H15 107.448 N2 C6 H16 108.346
N2 C7 H17 107.448 N2 C7 H18 108.346
N2 C8 H19 107.448 N2 C8 H20 108.346
C3 C6 H15 111.463 C3 C6 H16 111.708
C4 C8 H19 111.463 C4 C8 H20 111.708
C5 C6 H15 93.790 C5 C6 H16 158.546
C6 C3 H9 111.463 C6 C3 H10 111.708
C7 C5 H13 111.463 C7 C5 H14 111.708
C8 C4 H11 111.463 C8 C4 H12 111.708
H9 C3 H10 107.644 H11 C4 H12 107.644
H13 C5 H14 107.644 H15 C6 H16 107.644
H17 C7 H18 107.644 H19 C8 H20 107.644

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