return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

QCISD/TZVP


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2906   0.0000 1.2906 0.0000
N2 0.0000 0.0000 -1.2906   -0.0000 -1.2906 0.0000
C3 0.0870 1.3741 0.7734   1.3741 0.7734 0.0870
C4 1.1465 -0.7624 0.7734   -0.7624 0.7734 1.1465
C5 -1.2335 -0.6117 0.7734   -0.6117 0.7734 -1.2335
C6 -0.0870 1.3741 -0.7734   1.3741 -0.7734 -0.0870
C7 -1.1465 -0.7624 -0.7734   -0.7624 -0.7734 -1.1465
C8 1.2335 -0.6117 -0.7734   -0.6117 -0.7734 1.2335
H9 1.0635 1.7740 1.0612   1.7740 1.0612 1.0635
H10 -0.6771 1.9837 1.2635   1.9837 1.2635 -0.6771
H11 1.0046 -1.8080 1.0612   -1.8080 1.0612 1.0046
H12 2.0565 -0.4055 1.2635   -0.4055 1.2635 2.0565
H13 -2.0681 0.0340 1.0612   0.0340 1.0612 -2.0681
H14 -1.3794 -1.5782 1.2635   -1.5782 1.2635 -1.3794
H15 -1.0635 1.7740 -1.0612   1.7740 -1.0612 -1.0635
H16 0.6771 1.9837 -1.2635   1.9837 -1.2635 0.6771
H17 -1.0046 -1.8080 -1.0612   -1.8080 -1.0612 -1.0046
H18 -2.0565 -0.4055 -1.2635   -0.4055 -1.2635 -2.0565
H19 2.0681 0.0340 -1.0612   0.0340 -1.0612 2.0681
H20 1.3794 -1.5782 -1.2635   -1.5782 -1.2635 1.3794
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 2.5811 1.4708 1.4708 1.4708 2.4811 2.4811 2.4811 2.0811 2.0962 2.0811 2.0962 2.0811 2.0962 3.1319 3.3040 3.1319 3.3040 3.1319 3.3040
N2 2.5811 2.4811 2.4811 2.4811 1.4708 1.4708 1.4708 3.1319 3.3040 3.1319 3.3040 3.1319 3.3040 2.0811 2.0962 2.0811 2.0962 2.0811 2.0962
C3 1.4708 2.4811 2.3848 2.3848 1.5566 2.9119 2.7660 1.0937 1.0934 3.3243 2.6993 2.5541 3.3327 2.2021 2.2065 3.8319 3.4512 3.0144 3.8125
C4 1.4708 2.4811 2.3848 2.3848 2.9119 2.7660 1.5566 2.5541 3.3327 1.0937 1.0934 3.3243 2.6993 3.8319 3.4512 3.0144 3.8125 2.2021 2.2065
C5 1.4708 2.4811 2.3848 2.3848 2.7660 1.5566 2.9119 3.3243 2.6993 2.5541 3.3327 1.0937 1.0934 3.0144 3.8125 2.2021 2.2065 3.8319 3.4512
C6 2.4811 1.4708 1.5566 2.9119 2.7660 2.3848 2.3848 2.2021 2.2065 3.8319 3.4512 3.0144 3.8125 1.0937 1.0934 3.3243 2.6993 2.5541 3.3327
C7 2.4811 1.4708 2.9119 2.7660 1.5566 2.3848 2.3848 3.8319 3.4512 3.0144 3.8125 2.2021 2.2065 2.5541 3.3327 1.0937 1.0934 3.3243 2.6993
C8 2.4811 1.4708 2.7660 1.5566 2.9119 2.3848 2.3848 3.0144 3.8125 2.2021 2.2065 3.8319 3.4512 3.3243 2.6993 2.5541 3.3327 1.0937 1.0934
H9 2.0811 3.1319 1.0937 2.5541 3.3243 2.2021 3.8319 3.0144 1.7648 3.5825 2.4036 3.5825 4.1528 3.0048 2.3659 4.6489 4.4597 2.9225 4.0916
H10 2.0962 3.3040 1.0934 3.3327 2.6993 2.2065 3.4512 3.8125 1.7648 4.1528 3.6305 2.4036 3.6305 2.3659 2.8669 4.4597 3.7412 4.0916 4.8272
H11 2.0811 3.1319 3.3243 1.0937 2.5541 3.8319 3.0144 2.2021 3.5825 4.1528 1.7648 3.5825 2.4036 4.6489 4.4597 2.9225 4.0916 3.0048 2.3659
H12 2.0962 3.3040 2.6993 1.0934 3.3327 3.4512 3.8125 2.2065 2.4036 3.6305 1.7648 4.1528 3.6305 4.4597 3.7412 4.0916 4.8272 2.3659 2.8669
H13 2.0811 3.1319 2.5541 3.3243 1.0937 3.0144 2.2021 3.8319 3.5825 2.4036 3.5825 4.1528 1.7648 2.9225 4.0916 3.0048 2.3659 4.6489 4.4597
H14 2.0962 3.3040 3.3327 2.6993 1.0934 3.8125 2.2065 3.4512 4.1528 3.6305 2.4036 3.6305 1.7648 4.0916 4.8272 2.3659 2.8669 4.4597 3.7412
H15 3.1319 2.0811 2.2021 3.8319 3.0144 1.0937 2.5541 3.3243 3.0048 2.3659 4.6489 4.4597 2.9225 4.0916 1.7648 3.5825 2.4036 3.5825 4.1528
H16 3.3040 2.0962 2.2065 3.4512 3.8125 1.0934 3.3327 2.6993 2.3659 2.8669 4.4597 3.7412 4.0916 4.8272 1.7648 4.1528 3.6305 2.4036 3.6305
H17 3.1319 2.0811 3.8319 3.0144 2.2021 3.3243 1.0937 2.5541 4.6489 4.4597 2.9225 4.0916 3.0048 2.3659 3.5825 4.1528 1.7648 3.5825 2.4036
H18 3.3040 2.0962 3.4512 3.8125 2.2065 2.6993 1.0934 3.3327 4.4597 3.7412 4.0916 4.8272 2.3659 2.8669 2.4036 3.6305 1.7648 4.1528 3.6305
H19 3.1319 2.0811 3.0144 2.2021 3.8319 2.5541 3.3243 1.0937 2.9225 4.0916 3.0048 2.3659 4.6489 4.4597 3.5825 2.4036 3.5825 4.1528 1.7648
H20 3.3040 2.0962 3.8125 2.2065 3.4512 3.3327 2.6993 1.0934 4.0916 4.8272 2.3659 2.8669 4.4597 3.7412 4.1528 3.6305 2.4036 3.6305 1.7648
Maximum atom distance is 4.8272Å between atoms H12 and H18.
picture of Triethylenediamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C6 110.047 N1 C4 C8 110.047
N1 C5 C7 110.047 N2 C6 C3 110.047
N2 C7 C5 110.047 N2 C8 C4 110.047
C3 N1 C4 108.334 C3 N1 C5 108.334
C4 N1 C5 108.334 C6 N2 C7 108.334
C6 N2 C8 108.334 C7 N2 C8 108.334
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H9 107.570 N1 C3 H10 108.778
N1 C4 H11 107.570 N1 C4 H12 108.778
N1 C5 H13 107.570 N1 C5 H14 108.778
N2 C6 H15 107.570 N2 C6 H16 108.778
N2 C7 H17 107.570 N2 C7 H18 108.778
N2 C8 H19 107.570 N2 C8 H20 108.778
C3 C6 H15 111.180 C3 C6 H16 111.548
C4 C8 H19 111.180 C4 C8 H20 111.548
C5 C6 H15 92.267 C5 C6 H16 160.145
C6 C3 H9 111.180 C6 C3 H10 111.548
C7 C5 H13 111.180 C7 C5 H14 111.548
C8 C4 H11 111.180 C8 C4 H12 111.548
H9 C3 H10 107.586 H11 C4 H12 107.586
H13 C5 H14 107.586 H15 C6 H16 107.586
H17 C7 H18 107.586 H19 C8 H20 107.586

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