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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

B3LYP/cc-pVDZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2883   0.0000 1.2883 0.0000
N2 0.0000 0.0000 -1.2883   0.0000 -1.2883 0.0000
C3 0.0000 1.3831 0.7822   1.3831 0.7822 0.0000
C4 1.1978 -0.6916 0.7822   -0.6916 0.7822 1.1978
C5 -1.1978 -0.6916 0.7822   -0.6916 0.7822 -1.1978
C6 0.0000 1.3831 -0.7822   1.3831 -0.7822 0.0000
C7 -1.1978 -0.6916 -0.7822   -0.6916 -0.7822 -1.1978
C8 1.1978 -0.6916 -0.7822   -0.6916 -0.7822 1.1978
H9 0.8881 1.8960 1.1870   1.8960 1.1870 0.8881
H10 -0.8881 1.8960 1.1870   1.8960 1.1870 -0.8881
H11 1.1979 -1.7171 1.1870   -1.7171 1.1870 1.1979
H12 2.0860 -0.1789 1.1870   -0.1789 1.1870 2.0860
H13 -2.0860 -0.1789 1.1870   -0.1789 1.1870 -2.0860
H14 -1.1979 -1.7171 1.1870   -1.7171 1.1870 -1.1979
H15 -0.8881 1.8960 -1.1870   1.8960 -1.1870 -0.8881
H16 0.8881 1.8960 -1.1870   1.8960 -1.1870 0.8881
H17 -1.1979 -1.7171 -1.1870   -1.7171 -1.1870 -1.1979
H18 -2.0860 -0.1789 -1.1870   -0.1789 -1.1870 -2.0860
H19 2.0860 -0.1789 -1.1870   -0.1789 -1.1870 2.0860
H20 1.1979 -1.7171 -1.1870   -1.7171 -1.1870 1.1979
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 2.5767 1.4728 1.4728 1.4728 2.4900 2.4900 2.4900 2.0961 2.0961 2.0961 2.0961 2.0961 2.0961 3.2420 3.2420 3.2420 3.2420 3.2420 3.2420
N2 2.5767 2.4900 2.4900 2.4900 1.4728 1.4728 1.4728 3.2420 3.2420 3.2420 3.2420 3.2420 3.2420 2.0961 2.0961 2.0961 2.0961 2.0961 2.0961
C3 1.4728 2.4900 2.3957 2.3957 1.5644 2.8612 2.8612 1.1026 1.1026 3.3482 2.6373 2.6373 3.3482 2.2202 2.2202 3.8632 3.2663 3.2663 3.8632
C4 1.4728 2.4900 2.3957 2.3957 2.8612 2.8612 1.5644 2.6373 3.3482 1.1026 1.1026 3.3482 2.6373 3.8632 3.2663 3.2663 3.8632 2.2202 2.2202
C5 1.4728 2.4900 2.3957 2.3957 2.8612 1.5644 2.8612 3.3482 2.6373 2.6373 3.3482 1.1026 1.1026 3.2663 3.8632 2.2202 2.2202 3.8632 3.2663
C6 2.4900 1.4728 1.5644 2.8612 2.8612 2.3957 2.3957 2.2202 2.2202 3.8632 3.2663 3.2663 3.8632 1.1026 1.1026 3.3482 2.6373 2.6373 3.3482
C7 2.4900 1.4728 2.8612 2.8612 1.5644 2.3957 2.3957 3.8632 3.2663 3.2663 3.8632 2.2202 2.2202 2.6373 3.3482 1.1026 1.1026 3.3482 2.6373
C8 2.4900 1.4728 2.8612 1.5644 2.8612 2.3957 2.3957 3.2663 3.8632 2.2202 2.2202 3.8632 3.2663 3.3482 2.6373 2.6373 3.3482 1.1026 1.1026
H9 2.0961 3.2420 1.1026 2.6373 3.3482 2.2202 3.8632 3.2663 1.7763 3.6264 2.3958 3.6264 4.1721 2.9649 2.3739 4.8002 4.3343 3.3728 4.3343
H10 2.0961 3.2420 1.1026 3.3482 2.6373 2.2202 3.2663 3.8632 1.7763 4.1721 3.6264 2.3958 3.6264 2.3739 2.9649 4.3343 3.3728 4.3343 4.8002
H11 2.0961 3.2420 3.3482 1.1026 2.6373 3.8632 3.2663 2.2202 3.6264 4.1721 1.7763 3.6264 2.3958 4.8002 4.3343 3.3728 4.3343 2.9649 2.3739
H12 2.0961 3.2420 2.6373 1.1026 3.3482 3.2663 3.8632 2.2202 2.3958 3.6264 1.7763 4.1721 3.6264 4.3343 3.3728 4.3343 4.8002 2.3739 2.9649
H13 2.0961 3.2420 2.6373 3.3482 1.1026 3.2663 2.2202 3.8632 3.6264 2.3958 3.6264 4.1721 1.7763 3.3728 4.3343 2.9649 2.3739 4.8002 4.3343
H14 2.0961 3.2420 3.3482 2.6373 1.1026 3.8632 2.2202 3.2663 4.1721 3.6264 2.3958 3.6264 1.7763 4.3343 4.8002 2.3739 2.9649 4.3343 3.3728
H15 3.2420 2.0961 2.2202 3.8632 3.2663 1.1026 2.6373 3.3482 2.9649 2.3739 4.8002 4.3343 3.3728 4.3343 1.7763 3.6264 2.3958 3.6264 4.1721
H16 3.2420 2.0961 2.2202 3.2663 3.8632 1.1026 3.3482 2.6373 2.3739 2.9649 4.3343 3.3728 4.3343 4.8002 1.7763 4.1721 3.6264 2.3958 3.6264
H17 3.2420 2.0961 3.8632 3.2663 2.2202 3.3482 1.1026 2.6373 4.8002 4.3343 3.3728 4.3343 2.9649 2.3739 3.6264 4.1721 1.7763 3.6264 2.3958
H18 3.2420 2.0961 3.2663 3.8632 2.2202 2.6373 1.1026 3.3482 4.3343 3.3728 4.3343 4.8002 2.3739 2.9649 2.3958 3.6264 1.7763 4.1721 3.6264
H19 3.2420 2.0961 3.2663 2.2202 3.8632 2.6373 3.3482 1.1026 3.3728 4.3343 2.9649 2.3739 4.8002 4.3343 3.6264 2.3958 3.6264 4.1721 1.7763
H20 3.2420 2.0961 3.8632 2.2202 3.2663 3.3482 2.6373 1.1026 4.3343 4.8002 2.3739 2.9649 4.3343 3.3728 4.1721 3.6264 2.3958 3.6264 1.7763
Maximum atom distance is 4.8002Å 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 110.100 N1 C4 C8 110.100
N1 C5 C7 110.100 N2 C6 C3 110.100
N2 C7 C5 110.100 N2 C8 C4 110.100
C3 N1 C4 108.835 C3 N1 C5 108.835
C4 N1 C5 108.835 C6 N2 C7 108.835
C6 N2 C8 108.835 C7 N2 C8 108.835
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H9 108.098 N1 C3 H10 108.098
N1 C4 H11 108.098 N1 C4 H12 108.098
N1 C5 H13 108.098 N1 C5 H14 108.098
N2 C6 H15 108.098 N2 C6 H16 108.098
N2 C7 H17 108.098 N2 C7 H18 108.098
N2 C8 H19 108.098 N2 C8 H20 108.098
C3 C6 H15 111.539 C3 C6 H16 111.539
C4 C8 H19 111.539 C4 C8 H20 111.539
C5 C6 H15 101.584 C5 C6 H16 151.074
C6 C3 H9 111.539 C6 C3 H10 111.539
C7 C5 H13 111.539 C7 C5 H14 111.539
C8 C4 H11 111.539 C8 C4 H12 111.539
H9 C3 H10 107.319 H11 C4 H12 107.319
H13 C5 H14 107.319 H15 C6 H16 107.319
H17 C7 H18 107.319 H19 C8 H20 107.319

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