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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/CEP-31G*


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.3157   -0.0000 -1.3157 0.0000
N2 0.0000 0.0000 -1.3157   0.0000 1.3157 -0.0000
C3 0.1009 1.3816 0.7788   -1.3816 -0.7788 -0.1009
C4 1.1461 -0.7782 0.7788   0.7782 -0.7788 -1.1461
C5 -1.2470 -0.6034 0.7788   0.6034 -0.7788 1.2470
C6 -0.1009 1.3816 -0.7788   -1.3816 0.7788 0.1009
C7 -1.1461 -0.7782 -0.7788   0.7782 0.7788 1.1461
C8 1.2470 -0.6034 -0.7788   0.6034 0.7788 -1.2470
H9 1.0972 1.7705 1.0560   -1.7705 -1.0560 -1.0972
H10 -0.6609 2.0045 1.2848   -2.0045 -1.2848 0.6609
H11 0.9847 -1.8355 1.0560   1.8355 -1.0560 -0.9847
H12 2.0664 -0.4299 1.2848   0.4299 -1.2848 -2.0663
H13 -2.0819 0.0649 1.0560   -0.0649 -1.0560 2.0819
H14 -1.4055 -1.5746 1.2848   1.5746 -1.2848 1.4055
H15 -1.0972 1.7705 -1.0560   -1.7705 1.0560 1.0972
H16 0.6609 2.0045 -1.2848   -2.0045 1.2848 -0.6609
H17 -0.9847 -1.8355 -1.0560   1.8355 1.0560 0.9847
H18 -2.0664 -0.4299 -1.2848   0.4299 1.2848 2.0664
H19 2.0819 0.0649 -1.0560   -0.0649 1.0560 -2.0819
H20 1.4055 -1.5746 -1.2848   1.5746 1.2848 -1.4055
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 2.6315 1.4857 1.4857 1.4857 2.5112 2.5112 2.5112 2.0991 2.1108 2.0991 2.1108 2.0991 2.1108 3.1565 3.3493 3.1565 3.3493 3.1565 3.3493
N2 2.6315 2.5112 2.5112 2.5112 1.4857 1.4857 1.4857 3.1565 3.3493 3.1565 3.3493 3.1565 3.3493 2.0991 2.1108 2.0991 2.1108 2.0991 2.1108
C3 1.4857 2.5112 2.3994 2.3994 1.5706 2.9404 2.7713 1.1048 1.1065 3.3478 2.7204 2.5642 3.3562 2.2255 2.2271 3.8594 3.4982 3.0041 3.8340
C4 1.4857 2.5112 2.3994 2.3994 2.9404 2.7713 1.5706 2.5642 3.3562 1.1048 1.1065 3.3478 2.7204 3.8594 3.4982 3.0041 3.8340 2.2255 2.2271
C5 1.4857 2.5112 2.3994 2.3994 2.7713 1.5706 2.9404 3.3478 2.7204 2.5642 3.3562 1.1048 1.1065 3.0041 3.8340 2.2255 2.2271 3.8594 3.4982
C6 2.5112 1.4857 1.5706 2.9404 2.7713 2.3994 2.3994 2.2255 2.2271 3.8594 3.4982 3.0041 3.8340 1.1048 1.1065 3.3478 2.7204 2.5642 3.3562
C7 2.5112 1.4857 2.9404 2.7713 1.5706 2.3994 2.3994 3.8594 3.4982 3.0041 3.8340 2.2255 2.2271 2.5642 3.3562 1.1048 1.1065 3.3478 2.7204
C8 2.5112 1.4857 2.7713 1.5706 2.9404 2.3994 2.3994 3.0041 3.8340 2.2255 2.2271 3.8594 3.4982 3.3478 2.7204 2.5642 3.3562 1.1048 1.1065
H9 2.0991 3.1565 1.1048 2.5642 3.3478 2.2255 3.8594 3.0041 1.7882 3.6077 2.4153 3.6077 4.1839 3.0456 2.3926 4.6688 4.5088 2.8878 4.0944
H10 2.1108 3.3493 1.1065 3.3562 2.7204 2.2271 3.4982 3.8340 1.7882 4.1839 3.6557 2.4153 3.6557 2.3926 2.8897 4.5088 3.8085 4.0944 4.8665
H11 2.0991 3.1565 3.3478 1.1048 2.5642 3.8594 3.0041 2.2255 3.6077 4.1839 1.7882 3.6077 2.4153 4.6688 4.5088 2.8878 4.0944 3.0456 2.3926
H12 2.1108 3.3493 2.7204 1.1065 3.3562 3.4982 3.8340 2.2271 2.4153 3.6557 1.7882 4.1839 3.6557 4.5088 3.8085 4.0944 4.8665 2.3926 2.8897
H13 2.0991 3.1565 2.5642 3.3478 1.1048 3.0041 2.2255 3.8594 3.6077 2.4153 3.6077 4.1839 1.7882 2.8878 4.0944 3.0456 2.3926 4.6688 4.5088
H14 2.1108 3.3493 3.3562 2.7204 1.1065 3.8340 2.2271 3.4982 4.1839 3.6557 2.4153 3.6557 1.7882 4.0944 4.8665 2.3926 2.8897 4.5088 3.8085
H15 3.1565 2.0991 2.2255 3.8594 3.0041 1.1048 2.5642 3.3478 3.0456 2.3926 4.6688 4.5088 2.8878 4.0944 1.7882 3.6077 2.4153 3.6077 4.1839
H16 3.3493 2.1108 2.2271 3.4982 3.8340 1.1065 3.3562 2.7204 2.3926 2.8897 4.5088 3.8085 4.0944 4.8665 1.7882 4.1839 3.6557 2.4153 3.6557
H17 3.1565 2.0991 3.8594 3.0041 2.2255 3.3478 1.1048 2.5642 4.6688 4.5088 2.8878 4.0944 3.0456 2.3926 3.6077 4.1839 1.7882 3.6077 2.4153
H18 3.3493 2.1108 3.4982 3.8340 2.2271 2.7204 1.1065 3.3562 4.5088 3.8085 4.0944 4.8665 2.3926 2.8897 2.4153 3.6557 1.7882 4.1839 3.6557
H19 3.1565 2.0991 3.0041 2.2255 3.8594 2.5642 3.3478 1.1048 2.8878 4.0944 3.0456 2.3926 4.6688 4.5088 3.6077 2.4153 3.6077 4.1839 1.7882
H20 3.3493 2.1108 3.8340 2.2271 3.4982 3.3562 2.7204 1.1065 4.0944 4.8665 2.3926 2.8897 4.5088 3.8085 4.1839 3.6557 2.4153 3.6557 1.7882
Maximum atom distance is 4.8665Å 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 110.468 N1 C4 C8 110.468
N1 C5 C7 110.468 N2 C6 C3 110.468
N2 C7 C5 110.468 N2 C8 C4 110.468
C3 N1 C4 107.703 C3 N1 C5 107.703
C4 N1 C5 107.703 C6 N2 C7 107.703
C6 N2 C8 107.703 C7 N2 C8 107.703
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H9 107.331 N1 C3 H10 108.144
N1 C4 H11 107.331 N1 C4 H12 108.144
N1 C5 H13 107.331 N1 C5 H14 108.144
N2 C6 H15 107.331 N2 C6 H16 108.144
N2 C7 H17 107.331 N2 C7 H18 108.144
N2 C8 H19 107.331 N2 C8 H20 108.144
C3 C6 H15 111.387 C3 C6 H16 111.415
C4 C8 H19 111.387 C4 C8 H20 111.415
C5 C6 H15 91.159 C5 C6 H16 160.904
C6 C3 H9 111.387 C6 C3 H10 111.415
C7 C5 H13 111.387 C7 C5 H14 111.415
C8 C4 H11 111.387 C8 C4 H12 111.415
H9 C3 H10 107.934 H11 C4 H12 107.934
H13 C5 H14 107.934 H15 C6 H16 107.934
H17 C7 H18 107.934 H19 C8 H20 107.934

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