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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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.
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.