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Geometry for C6H12N2 (Triethylenediamine) 1A1' D3H

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

CID/6-31G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2752   0.0000 1.2752 0.0000
N2 0.0000 0.0000 -1.2752   0.0000 -1.2752 0.0000
C3 0.0000 1.3713 0.7751   1.3713 0.7751 0.0000
C4 1.1876 -0.6857 0.7751   -0.6857 0.7751 1.1876
C5 -1.1876 -0.6857 0.7751   -0.6857 0.7751 -1.1876
C6 0.0000 1.3713 -0.7751   1.3713 -0.7751 0.0000
C7 -1.1876 -0.6857 -0.7751   -0.6857 -0.7751 -1.1876
C8 1.1876 -0.6857 -0.7751   -0.6857 -0.7751 1.1876
H9 0.8752 1.8790 1.1755   1.8790 1.1755 0.8752
H10 -0.8752 1.8790 1.1755   1.8790 1.1755 -0.8752
H11 1.1896 -1.6974 1.1755   -1.6974 1.1755 1.1896
H12 2.0648 -0.1815 1.1755   -0.1815 1.1755 2.0648
H13 -2.0648 -0.1815 1.1755   -0.1815 1.1755 -2.0648
H14 -1.1896 -1.6974 1.1755   -1.6974 1.1755 -1.1896
H15 -0.8752 1.8790 -1.1755   1.8790 -1.1755 -0.8752
H16 0.8752 1.8790 -1.1755   1.8790 -1.1755 0.8752
H17 -1.1896 -1.6974 -1.1755   -1.6974 -1.1755 -1.1896
H18 -2.0648 -0.1815 -1.1755   -0.1815 -1.1755 -2.0648
H19 2.0648 -0.1815 -1.1755   -0.1815 -1.1755 2.0648
H20 1.1896 -1.6974 -1.1755   -1.6974 -1.1755 1.1896
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 2.5504 1.4597 1.4597 1.4597 2.4667 2.4667 2.4667 2.0752 2.0752 2.0752 2.0752 2.0752 2.0752 3.2097 3.2097 3.2097 3.2097 3.2097 3.2097
N2 2.5504 2.4667 2.4667 2.4667 1.4597 1.4597 1.4597 3.2097 3.2097 3.2097 3.2097 3.2097 3.2097 2.0752 2.0752 2.0752 2.0752 2.0752 2.0752
C3 1.4597 2.4667 2.3752 2.3752 1.5503 2.8364 2.8364 1.0881 1.0881 3.3156 2.6144 2.6144 3.3156 2.1974 2.1974 3.8259 3.2373 3.2373 3.8259
C4 1.4597 2.4667 2.3752 2.3752 2.8364 2.8364 1.5503 2.6144 3.3156 1.0881 1.0881 3.3156 2.6144 3.8259 3.2373 3.2373 3.8259 2.1974 2.1974
C5 1.4597 2.4667 2.3752 2.3752 2.8364 1.5503 2.8364 3.3156 2.6144 2.6144 3.3156 1.0881 1.0881 3.2373 3.8259 2.1974 2.1974 3.8259 3.2373
C6 2.4667 1.4597 1.5503 2.8364 2.8364 2.3752 2.3752 2.1974 2.1974 3.8259 3.2373 3.2373 3.8259 1.0881 1.0881 3.3156 2.6144 2.6144 3.3156
C7 2.4667 1.4597 2.8364 2.8364 1.5503 2.3752 2.3752 3.8259 3.2373 3.2373 3.8259 2.1974 2.1974 2.6144 3.3156 1.0881 1.0881 3.3156 2.6144
C8 2.4667 1.4597 2.8364 1.5503 2.8364 2.3752 2.3752 3.2373 3.8259 2.1974 2.1974 3.8259 3.2373 3.3156 2.6144 2.6144 3.3156 1.0881 1.0881
H9 2.0752 3.2097 1.0881 2.6144 3.3156 2.1974 3.8259 3.2373 1.7504 3.5902 2.3793 3.5902 4.1297 2.9310 2.3510 4.7520 4.2914 3.3448 4.2914
H10 2.0752 3.2097 1.0881 3.3156 2.6144 2.1974 3.2373 3.8259 1.7504 4.1297 3.5902 2.3793 3.5902 2.3510 2.9310 4.2914 3.3448 4.2914 4.7520
H11 2.0752 3.2097 3.3156 1.0881 2.6144 3.8259 3.2373 2.1974 3.5902 4.1297 1.7504 3.5902 2.3793 4.7520 4.2914 3.3448 4.2914 2.9310 2.3510
H12 2.0752 3.2097 2.6144 1.0881 3.3156 3.2373 3.8259 2.1974 2.3793 3.5902 1.7504 4.1297 3.5902 4.2914 3.3448 4.2914 4.7520 2.3510 2.9310
H13 2.0752 3.2097 2.6144 3.3156 1.0881 3.2373 2.1974 3.8259 3.5902 2.3793 3.5902 4.1297 1.7504 3.3448 4.2914 2.9310 2.3510 4.7520 4.2914
H14 2.0752 3.2097 3.3156 2.6144 1.0881 3.8259 2.1974 3.2373 4.1297 3.5902 2.3793 3.5902 1.7504 4.2914 4.7520 2.3510 2.9310 4.2914 3.3448
H15 3.2097 2.0752 2.1974 3.8259 3.2373 1.0881 2.6144 3.3156 2.9310 2.3510 4.7520 4.2914 3.3448 4.2914 1.7504 3.5902 2.3793 3.5902 4.1297
H16 3.2097 2.0752 2.1974 3.2373 3.8259 1.0881 3.3156 2.6144 2.3510 2.9310 4.2914 3.3448 4.2914 4.7520 1.7504 4.1297 3.5902 2.3793 3.5902
H17 3.2097 2.0752 3.8259 3.2373 2.1974 3.3156 1.0881 2.6144 4.7520 4.2914 3.3448 4.2914 2.9310 2.3510 3.5902 4.1297 1.7504 3.5902 2.3793
H18 3.2097 2.0752 3.2373 3.8259 2.1974 2.6144 1.0881 3.3156 4.2914 3.3448 4.2914 4.7520 2.3510 2.9310 2.3793 3.5902 1.7504 4.1297 3.5902
H19 3.2097 2.0752 3.2373 2.1974 3.8259 2.6144 3.3156 1.0881 3.3448 4.2914 2.9310 2.3510 4.7520 4.2914 3.5902 2.3793 3.5902 4.1297 1.7504
H20 3.2097 2.0752 3.8259 2.1974 3.2373 3.3156 2.6144 1.0881 4.2914 4.7520 2.3510 2.9310 4.2914 3.3448 4.1297 3.5902 2.3793 3.5902 1.7504
Maximum atom distance is 4.7520Å 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 110.035 N1 C4 C8 110.035
N1 C5 C7 110.035 N2 C6 C3 110.035
N2 C7 C5 110.035 N2 C8 C4 110.035
C3 N1 C4 108.902 C3 N1 C5 108.902
C4 N1 C5 108.902 C6 N2 C7 108.902
C6 N2 C8 108.902 C7 N2 C8 108.902
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H9 108.195 N1 C3 H10 108.195
N1 C4 H11 108.195 N1 C4 H12 108.195
N1 C5 H13 108.195 N1 C5 H14 108.195
N2 C6 H15 108.195 N2 C6 H16 108.195
N2 C7 H17 108.195 N2 C7 H18 108.195
N2 C8 H19 108.195 N2 C8 H20 108.195
C3 C6 H15 111.588 C3 C6 H16 111.588
C4 C8 H19 111.588 C4 C8 H20 111.588
C5 C6 H15 101.692 C5 C6 H16 151.191
C6 C3 H9 111.588 C6 C3 H10 111.588
C7 C5 H13 111.588 C7 C5 H14 111.588
C8 C4 H11 111.588 C8 C4 H12 111.588
H9 C3 H10 107.094 H11 C4 H12 107.094
H13 C5 H14 107.094 H15 C6 H16 107.094
H17 C7 H18 107.094 H19 C8 H20 107.094

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